ZINC00590563 -OEChem-08230709453D 69 72 0 1 0 0 0 0 0999 V2000 -4.5720 3.2503 1.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6639 3.8194 0.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4847 4.6096 -0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1983 4.8341 -0.8327 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1016 4.2523 -0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2942 3.4688 0.9242 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9989 5.6794 -2.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5796 6.7429 -2.1256 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1731 5.2709 -3.0129 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9158 5.9912 -4.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5238 5.4943 -4.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5693 3.9980 -4.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3803 4.0328 -3.0072 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7034 4.0300 -2.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2963 2.8380 -2.9389 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8737 3.0286 -3.1187 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7859 1.6089 -2.7264 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6764 0.4475 -2.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0149 -0.6557 -1.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8582 -0.1826 -0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1967 -1.2857 0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0424 -0.8198 1.8684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8910 -0.1596 2.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7947 0.2549 3.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8379 -0.0104 4.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9160 -0.6452 4.0408 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0439 -1.0500 2.7921 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9465 -0.0695 -4.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7191 0.9882 -4.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9892 0.4712 -6.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7502 1.5130 -7.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1370 1.5185 -7.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7948 2.4985 -7.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0520 3.4249 -8.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7341 3.3863 -8.4740 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0751 2.4714 -7.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7177 2.6330 2.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6587 3.6449 1.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3377 5.0539 -0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1041 4.4184 -0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4461 3.0216 1.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6743 5.7409 -5.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8956 7.0669 -4.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4122 5.5963 -5.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7263 6.0206 -4.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5647 3.6140 -4.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0829 3.4030 -5.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8290 1.4933 -2.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6177 0.7375 -2.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6366 -1.5506 -1.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0335 -0.8836 -2.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2365 0.7124 -0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8395 0.0453 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8184 -2.1807 0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2153 -1.5137 0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0901 0.0305 1.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0859 0.7750 3.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7689 0.3055 5.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9420 -1.5671 2.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9994 -0.2759 -4.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5357 -0.9850 -4.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6662 1.1946 -4.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1300 1.9036 -4.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0421 0.2648 -6.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5784 -0.4443 -6.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6912 0.7793 -6.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8741 2.5351 -7.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5570 4.1891 -9.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9951 2.4714 -7.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 2 3 2 0 0 0 0 2 38 1 0 0 0 0 3 4 1 0 0 0 0 3 39 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 40 1 0 0 0 0 6 41 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 28 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 25 26 2 0 0 0 0 25 58 1 0 0 0 0 26 27 1 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 30 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 31 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 66 1 0 0 0 0 33 34 1 0 0 0 0 33 67 1 0 0 0 0 34 35 2 0 0 0 0 34 68 1 0 0 0 0 35 36 1 0 0 0 0 36 69 1 0 0 0 0 M END > ZINC00590563 $$$$ ZINC00594984 -OEChem-08230709453D 69 73 0 1 0 0 0 0 0999 V2000 -8.4025 -3.1519 -3.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7757 -3.1135 -2.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2802 -4.2422 -1.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6992 -4.1861 -0.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6352 -3.0513 -0.0325 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1226 -1.9156 -0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7008 -1.9344 -1.8231 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1163 -0.6583 -2.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7476 -0.1146 -3.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0445 1.2301 -3.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7200 2.0518 -2.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1006 1.5421 -1.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7921 0.1754 -1.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1646 -0.6379 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6409 -0.1807 1.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2002 0.2381 1.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8887 1.5486 0.8044 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5671 1.9330 0.6757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5570 1.0070 0.8578 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8687 -0.3047 1.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1902 -0.6881 1.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1163 1.4260 0.7175 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0687 2.4870 0.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4554 0.6143 -0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0033 1.0500 -0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1995 0.8550 -1.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3922 1.1778 2.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8570 0.4108 2.8322 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7718 1.8081 2.2693 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4021 1.6428 3.5095 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6085 2.2960 3.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1874 3.1053 2.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3773 3.7543 3.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9982 3.5900 4.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4275 2.7806 5.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2348 2.1332 5.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1454 -5.4401 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3295 -6.5399 -0.9507 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4834 -3.2530 -3.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1706 -2.2290 -4.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0070 -4.0013 -4.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3306 -5.1796 -2.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0046 -0.7452 -4.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5346 1.6499 -4.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9606 3.1039 -2.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8523 2.1885 -0.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7129 -0.9983 1.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2322 0.6646 1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6778 2.2723 0.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3237 2.9569 0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0798 -1.0292 1.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4336 -1.7119 1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4937 -0.4459 -0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5291 0.8948 0.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4790 0.4596 -1.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0411 2.1060 -0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7286 0.2767 -2.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2387 0.5446 -1.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1612 1.9152 -1.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1731 2.3761 1.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0008 1.0748 4.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7053 3.2305 1.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8259 4.3869 2.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9311 4.0949 4.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9148 2.6547 6.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7898 1.5009 5.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0819 -5.3077 0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6679 -5.6405 0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9956 -7.3819 -0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 7 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 42 1 0 0 0 0 4 5 2 0 0 0 0 4 37 1 0 0 0 0 5 6 1 0 0 0 0 6 14 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 43 1 0 0 0 0 10 11 1 0 0 0 0 10 44 1 0 0 0 0 11 12 2 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 46 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 27 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 62 1 0 0 0 0 33 34 1 0 0 0 0 33 63 1 0 0 0 0 34 35 2 0 0 0 0 34 64 1 0 0 0 0 35 36 1 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 37 38 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 38 69 1 0 0 0 0 M END > ZINC00594984 $$$$ ZINC00628769 -OEChem-08230709453D 69 71 0 1 0 0 0 0 0999 V2000 2.7015 0.4343 -4.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5735 -0.3269 -3.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6791 -1.1044 -2.3452 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0044 -1.7470 -2.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 -1.9627 -1.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8968 -0.1631 -1.5401 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7221 -0.5493 -1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3116 -1.6788 -1.1887 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0687 0.4003 -0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4420 1.6666 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3035 2.5509 0.8459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5545 2.1869 1.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0700 0.9373 1.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3353 0.0351 0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8538 -1.2263 -0.0023 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1775 -1.3812 -0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9054 -0.4114 -0.2231 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7531 -2.7596 -0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2014 -2.6603 -0.5991 N 0 0 3 0 0 0 0 0 0 0 0 0 -6.0543 -2.6099 0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1525 -3.4577 0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9910 -3.4085 1.6731 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7445 -2.5094 2.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6552 -1.6604 2.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8097 -1.7079 1.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6648 -2.4550 3.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0810 -2.1088 3.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6755 -3.8162 4.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8274 -2.6077 -2.1313 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.1518 -2.1068 -2.0120 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8474 -1.9832 -2.9492 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9671 -4.2715 -2.6943 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8770 -4.9022 -3.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9852 -6.2092 -3.7012 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1865 -6.8820 -3.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2782 -6.2494 -3.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1684 -4.9443 -2.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0557 1.1297 -3.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3387 0.9882 -5.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0890 -0.2726 -4.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1860 0.3801 -2.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2193 -1.0222 -3.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1311 -2.6630 -2.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2238 -1.3200 -0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9119 -2.5166 -0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2243 0.7379 -1.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4182 1.9537 -0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0911 3.5309 1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1295 2.8851 1.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0456 0.6610 1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2622 -1.9932 -0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2981 -3.2199 -1.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5468 -3.3702 0.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3481 -4.1571 -0.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8427 -4.0702 1.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4654 -0.9596 3.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9589 -1.0448 1.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3139 -1.6925 4.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0733 -1.1391 2.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4319 -2.8713 2.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7466 -2.0695 4.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6666 -4.0628 4.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3411 -3.7768 5.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0265 -4.5787 3.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9398 -4.3751 -3.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1322 -6.7035 -4.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2720 -7.9019 -3.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2167 -6.7750 -2.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0213 -4.4501 -2.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 5 45 1 0 0 0 0 6 7 1 0 0 0 0 6 46 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 47 1 0 0 0 0 11 12 1 0 0 0 0 11 48 1 0 0 0 0 12 13 2 0 0 0 0 12 49 1 0 0 0 0 13 14 1 0 0 0 0 13 50 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 19 29 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 30 2 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 65 1 0 0 0 0 34 35 1 0 0 0 0 34 66 1 0 0 0 0 35 36 2 0 0 0 0 35 67 1 0 0 0 0 36 37 1 0 0 0 0 36 68 1 0 0 0 0 37 69 1 0 0 0 0 M END > ZINC00628769 $$$$ ZINC00630751 -OEChem-08230709453D 61 64 0 0 0 0 0 0 0999 V2000 1.5454 -1.3842 -5.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0892 -1.0112 -3.7516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0185 -0.8232 -2.7456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6001 -0.4811 -1.4733 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2525 -0.3260 -1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6771 -0.5187 -2.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2584 -0.8566 -3.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2808 0.1101 0.4146 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7950 -0.1945 1.2915 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5783 -0.4458 0.5786 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4638 1.7557 0.4438 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6419 2.5850 0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8357 2.3261 0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9286 3.1451 0.6988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8321 4.2285 -0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6436 4.4922 -0.8111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5485 3.6739 -0.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 5.1236 -0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0057 6.2400 0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3592 7.4266 0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3348 8.4496 1.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9703 8.2899 2.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6236 7.0987 2.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6393 6.0777 1.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9528 9.3248 3.4364 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2895 10.8759 2.9642 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4413 11.1573 1.8594 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2921 11.6681 4.1439 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9400 10.8859 2.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0028 11.0330 3.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2978 11.0365 2.7353 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5296 10.9025 1.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4665 10.7602 0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1717 10.7524 0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9412 10.9110 0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5902 -2.4697 -5.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8416 -0.9889 -5.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5343 -0.9637 -5.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0714 -0.9440 -2.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3261 -0.3345 -0.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7302 -0.4020 -2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9844 -1.0032 -4.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3396 2.1437 0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9104 1.4827 1.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8584 2.9418 1.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5716 5.3391 -1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3793 3.8802 -1.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9404 4.5435 -0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9863 5.5436 -1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8695 7.5519 -0.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8260 9.3744 1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1183 6.9712 3.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1467 5.1512 2.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7434 9.1349 4.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8215 11.1418 4.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1284 11.1473 3.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6476 10.6556 -0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3412 10.6416 0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2345 11.9339 0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6140 10.5056 1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9960 10.2999 -0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 40 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 41 1 0 0 0 0 7 42 1 0 0 0 0 8 9 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 43 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 45 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 54 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 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 M END > ZINC00630751 $$$$ ZINC00645607 -OEChem-08230709453D 65 68 0 0 0 0 0 0 0999 V2000 0.7684 4.6211 4.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2446 3.9237 3.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1093 3.6748 3.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5896 3.0348 1.8874 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7163 2.6435 0.8895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6377 2.8877 1.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1176 3.5326 2.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5904 2.4557 -0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3286 1.8272 -0.5469 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7430 1.7832 -0.4172 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5422 0.6555 -0.7145 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0023 2.8055 -1.8426 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6054 4.0645 -1.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9647 4.2041 -1.6907 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5580 5.4481 -1.7791 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7987 6.5560 -2.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4419 6.4162 -2.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8460 5.1740 -2.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3846 7.7796 -2.2183 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8415 8.3561 -1.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5460 9.5498 -1.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0153 10.1329 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7720 9.5300 1.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0618 8.3381 1.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5980 7.7532 0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2425 10.1230 2.4309 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0186 11.7434 2.6884 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.5137 12.4102 1.5354 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5051 12.0180 3.9950 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2803 12.0293 2.7279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6922 12.8449 1.7791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3288 13.0695 1.8103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5531 12.4784 2.7904 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1411 11.6630 3.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5057 11.4426 3.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1476 10.5585 4.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9334 12.7237 2.8247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1003 3.8784 5.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6071 5.2607 4.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0234 5.2286 4.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7914 3.9801 3.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6471 2.8400 1.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1752 3.7267 2.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6197 3.2151 -0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5877 2.3293 0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2528 1.5103 -0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3930 2.5057 -2.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5568 3.3410 -1.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6141 5.5577 -1.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8514 7.2791 -2.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2104 5.0654 -2.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7314 10.0208 -2.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5675 11.0598 -0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8725 7.8684 2.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0460 6.8260 0.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7000 9.5849 3.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2982 13.3069 1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8694 13.7070 1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5352 11.2016 4.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0846 9.5182 4.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6286 10.6785 5.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1941 10.8391 4.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1510 13.5416 3.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4429 11.8209 3.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2816 12.9858 1.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 43 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 27 28 2 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 33 37 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 M END > ZINC00645607 $$$$ ZINC00648764 -OEChem-08230709453D 63 66 0 0 0 0 0 0 0999 V2000 2.1362 -6.1602 0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2246 -4.6343 0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9212 -4.0734 0.4204 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8231 -2.7174 0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -2.1074 0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5131 -0.7304 0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6234 0.0433 0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8593 -0.5685 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9589 -1.9453 0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5224 1.4385 0.2707 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7217 2.2544 0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3430 3.7130 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0031 4.4228 -0.9736 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7392 5.6292 -0.6182 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9066 5.7606 0.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2978 4.5402 1.1559 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5918 4.2058 2.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7939 3.2968 3.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0896 2.9648 4.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1719 3.5462 5.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9651 4.4563 4.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6779 4.7876 3.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6717 7.2301 1.6209 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1714 8.3704 0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0904 9.7322 0.8971 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 9.9139 2.0882 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4780 10.7482 0.1009 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8262 11.9765 0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5490 13.1546 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8942 14.3652 0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5169 14.4162 1.7667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7889 13.2287 2.4576 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4450 12.0223 1.9048 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8839 15.7109 2.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4234 15.7530 3.4401 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5901 16.9873 1.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1303 -6.5880 0.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7359 -6.4567 1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 -6.5228 -0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6248 -4.3378 -0.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8816 -4.2717 1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2964 -2.7093 0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4754 -0.2556 0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7430 0.0324 -0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9207 -2.4211 0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3423 1.8652 0.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4329 2.0637 0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1766 1.9971 -0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0545 2.8463 2.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4723 2.2537 5.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3983 3.2887 6.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8097 4.9088 4.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2980 5.4982 2.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9673 8.4424 -0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7363 8.0001 -0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5146 10.6243 -0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0648 13.1145 -0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6824 15.2784 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2693 13.2633 3.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6547 11.1061 2.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0669 16.9773 0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9314 17.8387 2.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5166 17.0700 1.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 45 1 0 0 0 0 10 11 1 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 20 21 2 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 M END > ZINC00648764 $$$$ ZINC00649353 -OEChem-08230709453D 63 66 0 0 0 0 0 0 0999 V2000 1.2168 -6.2776 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 -4.7576 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1076 -4.1305 -0.0407 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0847 -2.7707 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1282 -2.0980 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1525 -0.7172 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0380 -0.0023 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2518 -0.6765 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2742 -2.0574 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0144 1.3969 -0.0015 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2705 2.1507 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9702 3.6274 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8191 4.3927 -1.0324 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5685 5.5983 -0.6648 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5550 5.6726 0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8113 4.4154 1.1204 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8944 4.0166 2.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0379 3.1299 2.9834 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0502 2.7341 4.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0584 3.2299 5.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9851 4.1178 4.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9058 4.5123 3.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2622 7.1176 1.6109 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0137 8.3315 0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2605 9.6835 0.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2855 9.8135 2.1038 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4780 10.7482 0.1009 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8278 11.9822 0.6612 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7083 12.8246 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0618 14.0427 0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5351 14.4366 1.7548 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6443 13.5997 2.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2920 12.3661 1.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0798 14.0163 3.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6926 13.2889 4.3152 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4619 15.3470 4.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1962 -6.7559 -0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6673 -6.5862 0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6624 -6.5734 -0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9412 -4.4490 -0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9461 -4.4618 0.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0540 -2.6542 -0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0970 -0.1935 -0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1781 -0.1212 -0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2183 -2.5820 -0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8337 1.8676 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8488 1.8909 0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8442 1.9032 -0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8287 2.7463 2.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6718 2.0402 4.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1225 2.9228 6.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7716 4.5034 5.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6300 5.2056 2.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9102 8.3855 -0.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8340 8.0307 -0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3922 10.6593 -0.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1212 12.5243 -0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7493 14.6904 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8104 15.3909 2.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3951 11.7145 2.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2697 15.2337 4.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3646 15.7272 4.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6842 16.0528 3.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 45 1 0 0 0 0 10 11 1 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 20 21 2 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 31 32 2 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 33 60 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 M END > ZINC00649353 $$$$ ZINC00650399 -OEChem-08230709453D 65 69 0 0 0 0 0 0 0999 V2000 1.4413 -4.7517 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 -4.1287 -0.0252 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1280 -2.7690 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0871 -2.1002 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1158 -0.7194 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0724 -0.0007 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2883 -0.6710 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3152 -2.0519 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0442 1.3984 0.0078 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2980 2.1562 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9929 3.6320 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8353 4.3956 -1.0300 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5830 5.6010 -0.6626 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5741 5.6763 0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8358 4.4206 1.1227 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9252 4.0231 2.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0031 3.1342 2.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0877 2.7401 4.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1009 3.2398 5.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0258 4.1324 4.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9385 4.5233 3.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1872 2.8552 6.4168 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2016 1.9338 6.8877 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2808 7.1212 1.6130 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0238 8.3333 0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2521 9.6851 0.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2730 9.8161 2.1055 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4757 10.7484 0.1026 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8243 11.9792 0.6618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2952 12.3670 1.8739 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6361 13.5918 2.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4990 14.4394 1.8146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0603 14.0819 0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7169 12.8398 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2818 12.4822 -1.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1438 13.3351 -1.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4789 14.5590 -1.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9538 14.9368 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3202 -5.8349 -0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9863 -4.4423 -0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9983 -4.4530 0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0111 -2.6594 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0620 -0.1989 0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2128 -0.1127 -0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2609 -2.5734 -0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8054 1.8664 0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8805 1.8994 0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8689 1.9095 -0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7941 2.7479 2.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6326 2.0458 4.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8144 4.5212 5.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6584 5.2183 2.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7894 2.3741 6.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2572 1.0137 6.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3854 1.7109 7.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9178 8.3894 -0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8254 8.0295 -0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3945 10.6586 -0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3916 11.7129 2.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2091 13.8747 3.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7514 15.3860 2.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0311 11.5368 -1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5738 13.0593 -2.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1651 15.2176 -1.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2220 15.8886 0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 5 43 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 44 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 9 46 1 0 0 0 0 10 11 1 0 0 0 0 10 47 1 0 0 0 0 10 48 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 24 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 32 33 2 0 0 0 0 32 61 1 0 0 0 0 33 38 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 62 1 0 0 0 0 36 37 1 0 0 0 0 36 63 1 0 0 0 0 37 38 2 0 0 0 0 37 64 1 0 0 0 0 38 65 1 0 0 0 0 M END > ZINC00650399 $$$$ ZINC00650476 -OEChem-08230709453D 58 61 0 0 0 0 0 0 0999 V2000 -16.8953 -2.3774 1.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3874 -2.5831 1.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6898 -1.5666 0.4399 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.3311 -1.6049 0.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5918 -0.6479 -0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2120 -0.6866 -0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5645 -1.6834 0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3051 -2.6438 1.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6849 -2.6009 1.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1645 -1.7235 0.5889 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4564 -0.5771 0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0303 0.4911 0.5852 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9517 -0.6225 0.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2978 1.0650 0.4604 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5712 0.7228 0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0125 -0.4662 0.3534 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7338 -0.3531 0.2945 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3950 0.9155 0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5616 1.6456 0.3410 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6883 3.0430 0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2470 3.7684 1.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3670 5.1440 1.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9381 5.8001 0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3844 5.0749 -0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2600 3.6998 -0.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0607 7.1540 0.3997 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5800 7.8366 1.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0216 1.4575 0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8094 2.7853 -0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4729 3.2888 -0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5532 2.4757 0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3468 1.1529 0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0677 0.6418 0.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8155 2.9758 0.0575 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.1613 -2.4342 -0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.4274 -3.1528 1.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.1714 -1.3985 1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1113 -3.5620 0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1214 -2.5263 2.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0955 0.1274 -0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6365 0.0586 -0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8021 -3.4218 1.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2611 -3.3452 1.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7049 -2.5763 0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6452 -1.1461 -0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5636 -1.1481 1.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8065 3.2574 2.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0203 5.7088 2.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8289 5.5861 -1.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6078 3.1354 -1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5154 7.6377 1.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7380 8.9086 1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1199 7.4843 2.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6490 3.4183 -0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6376 4.3169 -0.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1896 0.5238 0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0920 -0.3869 0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1177 3.3661 0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 40 1 0 0 0 0 6 7 1 0 0 0 0 6 41 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 10 11 1 0 0 0 0 10 44 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 15 19 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 28 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 47 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 54 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 M END > ZINC00650476 $$$$ ZINC00650744 -OEChem-08230709453D 62 65 0 0 0 0 0 0 0999 V2000 1.2169 -6.2776 -0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3918 -4.7576 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1077 -4.1305 -0.0391 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0848 -2.7707 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1281 -2.0981 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1524 -0.7172 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0380 -0.0023 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2519 -0.6765 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2743 -2.0574 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0144 1.3969 -0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2706 2.1507 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9703 3.6274 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8187 4.3926 -1.0324 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5690 5.5984 -0.6646 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5559 5.6724 0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8119 4.4153 1.1204 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8954 4.0161 2.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0376 3.1296 2.9837 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0474 2.7338 4.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0594 3.2294 5.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9890 4.1195 4.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9075 4.5121 3.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1400 2.8431 6.4139 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1499 1.9244 6.8804 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2639 7.1172 1.6116 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0154 8.3315 0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2583 9.6835 0.8995 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2829 9.8133 2.1052 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4757 10.7484 0.1026 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8251 11.9820 0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7041 12.8253 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0515 14.0397 0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5164 14.4210 1.7716 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6360 13.5862 2.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2891 12.3680 1.8846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6620 -6.5735 -0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1963 -6.7559 -0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6678 -6.5861 0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9408 -4.4491 -0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9466 -4.4617 0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0539 -2.6542 -0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0969 -0.1936 -0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1782 -0.1212 -0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2183 -2.5820 -0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8337 1.8676 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8493 1.8910 0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8438 1.9031 -0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8277 2.7466 2.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6765 2.0414 4.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7767 4.5051 5.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6310 5.2053 2.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3293 1.6997 7.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8394 2.3680 6.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2044 1.0047 6.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9117 8.3853 -0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8327 8.0311 -0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3900 10.6597 -0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1189 12.5300 -0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7382 14.6942 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7863 15.3730 2.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2195 13.8871 3.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3985 11.7165 2.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 43 1 0 0 0 0 9 44 1 0 0 0 0 10 11 1 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 48 1 0 0 0 0 19 20 1 0 0 0 0 19 49 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 33 34 2 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 35 62 1 0 0 0 0 M END > ZINC00650744 $$$$ ZINC00653467 -OEChem-08230709453D 59 61 0 0 0 0 0 0 0999 V2000 1.0807 -11.9008 -1.9324 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0150 -10.5179 -1.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4095 -9.9666 -1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3621 -10.6159 -1.5075 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5980 -8.7521 -0.5777 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8755 -8.1941 -0.5395 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9892 -9.0180 -0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2517 -8.4705 -0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4140 -7.0852 -0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2926 -6.2601 -0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0333 -6.8147 -0.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7656 -6.4948 -0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7402 -7.2137 -0.3120 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9203 -5.1589 -0.5128 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2037 -4.5983 -0.4749 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3474 -3.3098 -0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2110 -2.4610 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1411 -3.0126 0.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0813 -2.2160 1.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0686 -0.8687 0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1321 -0.3118 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2007 -1.1032 -0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1188 1.0101 -0.2766 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2418 1.5138 -1.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0491 3.0083 -1.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0187 -0.0891 1.1198 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0258 0.0665 0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1362 -0.4014 -0.8928 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8028 0.8062 0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7716 0.9693 -0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6320 1.6608 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5094 2.1920 1.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5274 2.0341 2.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6724 1.3449 1.8775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5466 -11.8181 -2.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6703 -12.5699 -1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0721 -12.2995 -2.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5492 -10.6005 -0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4254 -9.8488 -1.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8452 -8.2662 -0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8631 -10.0883 -0.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1159 -9.1106 -0.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4141 -5.1890 -0.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1666 -6.1781 -0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1430 -4.5855 -0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2997 -2.8598 -0.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1463 -4.0619 0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2570 -2.6427 1.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0253 -0.6729 -0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1496 1.3624 -0.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3278 0.9847 -1.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9057 3.3926 -1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1413 3.1598 -1.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9631 3.5374 -0.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8662 0.5555 -1.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1661 1.7880 -0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3830 2.7363 1.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 2.4513 3.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4663 1.2226 2.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 40 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 42 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 43 1 0 0 0 0 11 44 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 45 1 0 0 0 0 15 16 2 3 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 20 21 2 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 32 33 2 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 M END > ZINC00653467 $$$$ ZINC00653468 -OEChem-08230709453D 59 61 0 0 0 0 0 0 0999 V2000 5.8738 14.6232 0.8805 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5651 14.1205 0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5093 12.6177 0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4260 12.0087 0.8750 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4407 11.9505 -0.1135 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4415 10.5562 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6467 9.8636 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6511 8.4872 -0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4431 7.7853 -0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2339 8.4843 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2371 9.8607 -0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4439 6.3100 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4966 5.7032 -0.2534 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2781 5.6348 -0.1614 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2789 4.2340 -0.1829 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1561 3.5836 -0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1570 2.1096 -0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3655 1.4108 -0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3642 0.0323 -0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1649 -0.6645 -0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0440 0.0257 -0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0505 1.4080 -0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2173 -0.6604 -0.1116 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4184 0.1113 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6263 -0.8270 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1693 -2.0236 -0.2330 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9159 -2.6174 -1.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7879 -1.9439 -2.4182 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7939 -4.0875 -1.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9462 -4.8650 -0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8262 -6.2370 -0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5659 -6.8437 -1.6367 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4190 -6.0796 -2.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5313 -4.7063 -2.7161 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7169 14.1924 0.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9142 15.7102 0.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9227 14.3251 1.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5162 14.4186 -0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7220 14.5513 0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6710 12.4402 -0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5798 10.4066 -0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5870 7.9502 -0.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2985 7.9452 -0.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3034 10.4014 -0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4385 6.1187 -0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2213 4.1224 -0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3005 1.9505 -0.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2990 -0.5066 -0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9870 1.9442 -0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4087 0.7261 0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4836 0.7538 -0.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6359 -1.4418 -0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5610 -1.4695 0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5424 -0.2384 0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1539 -4.3931 0.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9397 -6.8393 0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4767 -7.9185 -1.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2156 -6.5595 -3.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 -4.1111 -3.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 40 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 42 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 43 1 0 0 0 0 11 44 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 45 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 20 21 2 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 32 33 2 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 M END > ZINC00653468 $$$$ ZINC00653470 -OEChem-08230709453D 62 64 0 0 0 0 0 0 0999 V2000 4.3170 -13.1159 -6.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8091 -11.6951 -7.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0854 -11.1945 -5.8519 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9858 -11.9041 -4.8734 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5489 -9.9581 -5.8450 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9599 -9.4600 -4.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2653 -10.3167 -3.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6826 -9.8284 -2.6874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7893 -8.4702 -2.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4829 -7.6114 -3.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0685 -8.1076 -4.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1661 -7.9433 -1.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4414 -8.6909 -0.4030 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2699 -6.6334 -0.8456 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3218 -6.1330 0.3216 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3303 -4.8550 0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2618 -3.9060 -0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4977 -4.3486 -1.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4336 -3.4595 -2.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1403 -2.1235 -2.7002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1013 -1.6761 -1.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0388 -2.5619 -0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3931 -0.3671 -1.1785 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6235 0.0231 0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9346 1.5201 0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0839 -1.2500 -3.7401 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1217 -1.0512 -4.3071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0781 -1.7082 -3.9470 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2810 -0.0344 -5.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1837 0.7226 -5.7829 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3396 1.6707 -6.7724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5798 1.8726 -7.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6710 1.1262 -6.9448 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5303 0.1783 -5.9524 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0175 1.3532 -7.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8404 -13.4780 -7.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9999 -13.1113 -5.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4727 -13.7705 -6.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1262 -11.6997 -7.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6534 -11.0405 -7.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5726 -9.4147 -6.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1835 -11.3660 -4.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1439 -10.4940 -2.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5635 -6.5607 -2.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6086 -7.4455 -5.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7544 -6.0372 -1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3875 -4.4868 1.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7306 -5.3870 -2.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6165 -3.8028 -3.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2221 -2.2157 0.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4675 -0.5381 0.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2663 -0.1847 0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8245 1.7279 -0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0907 2.0813 -0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1104 1.8177 1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7846 0.5663 -5.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5080 2.2571 -7.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6963 2.6166 -8.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3839 -0.4006 -5.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5601 2.1157 -7.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5854 0.4229 -7.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8809 1.6853 -8.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 41 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 43 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 15 16 2 3 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 48 1 0 0 0 0 19 20 1 0 0 0 0 19 49 1 0 0 0 0 20 21 2 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 M END > ZINC00653470 $$$$ ZINC00656564 -OEChem-08230709453D 65 69 0 0 0 0 0 0 0999 V2000 3.1345 1.1576 0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 2.4689 0.9635 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3426 3.5833 1.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7960 4.7869 1.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4427 4.8795 1.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6319 3.7705 1.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1787 2.5583 1.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3622 1.4335 1.0962 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1892 1.5994 0.5412 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7046 0.2854 0.3772 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8169 2.5657 1.3729 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0934 2.3074 -1.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1156 3.6817 -1.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0350 4.2400 -2.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9425 3.4193 -3.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9262 2.0392 -3.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0019 1.4875 -2.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8665 3.9812 -4.8770 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2006 5.1376 -5.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2606 5.7363 -4.1141 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0310 5.6778 -6.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5542 4.9898 -7.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3962 5.5018 -8.7991 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2876 6.6894 -8.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8133 7.3736 -7.9082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6582 6.8752 -6.6312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4610 7.2399 -10.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6690 6.7290 -10.9492 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9764 7.1306 -12.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1331 7.9987 -12.8892 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4499 8.4042 -14.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6062 7.9478 -14.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4480 7.0827 -14.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1360 6.6788 -12.8205 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6325 6.7347 -14.9832 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6498 7.8140 -16.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1680 8.2399 -16.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0997 1.0913 -0.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1702 1.0982 0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5651 0.3350 0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3997 3.5145 0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4272 5.6569 1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0189 5.8212 2.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4255 3.8445 1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7051 0.5546 1.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1919 4.3193 -0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0475 5.3135 -2.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8540 1.3983 -4.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9893 0.4144 -2.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2930 3.5387 -5.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0846 4.0606 -7.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8041 4.9726 -9.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3460 8.3001 -8.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0687 7.4104 -5.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3857 6.9398 -10.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5116 8.3279 -10.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2304 8.3562 -12.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7932 9.0799 -14.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7957 6.0065 -12.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5551 6.7711 -14.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 5.7462 -15.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2811 8.6540 -15.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9768 7.3916 -17.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6419 7.6561 -16.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0905 9.3043 -16.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 50 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 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 37 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 M END > ZINC00656564 $$$$ ZINC00674756 -OEChem-08230709453D 61 63 0 0 0 0 0 0 0999 V2000 -0.0279 -2.4300 -2.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6682 -2.0164 -0.9713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0957 -2.5668 -0.9603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 -2.5789 0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7090 -0.5127 -0.8802 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4695 0.2105 -0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4348 1.5890 -0.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7837 2.2476 -0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9647 1.5197 -0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9247 0.1414 -0.8033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8204 3.6036 -0.6289 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1101 4.2142 -0.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9532 5.7106 -0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 6.2054 -0.4709 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0433 6.4989 -0.3856 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 7.8910 -0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8631 8.6785 -1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7188 10.0519 -1.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6253 10.6436 -0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6707 9.8626 0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8063 8.4883 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4483 12.3965 -0.4687 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0959 12.8534 -1.6482 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0810 12.6706 -0.1955 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3154 12.9944 0.8092 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7030 12.8197 0.8561 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2571 11.8890 1.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6263 11.7131 1.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4487 12.4743 0.9491 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8965 13.4080 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5271 13.5811 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7973 12.3048 0.9950 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2975 11.3260 1.9081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5226 -2.0292 -3.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0574 -3.5176 -2.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0449 -2.0378 -2.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 -2.2722 -0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0663 -3.6544 -1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6462 -2.1660 -1.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1215 -2.1868 0.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1339 -3.6666 0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3915 -2.2843 1.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4178 -0.3027 -0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3554 2.1537 -0.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9146 2.0301 -0.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8438 -0.4257 -0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6315 3.8523 0.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6861 3.9596 -1.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9252 6.1013 -0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7196 8.2173 -1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4626 10.6646 -1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8180 10.3278 0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0600 7.8788 0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8614 13.4658 1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6172 11.2998 2.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0571 10.9861 2.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5376 14.0000 -0.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0973 14.3081 -0.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0009 11.5909 2.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8880 10.3486 1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3851 11.2921 1.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 40 1 0 0 0 0 4 41 1 0 0 0 0 4 42 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 44 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 45 1 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 50 1 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 22 23 2 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 30 2 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 M END > ZINC00674756 $$$$ ZINC00676709 -OEChem-08230709453D 59 61 0 0 0 0 0 0 0999 V2000 2.0846 1.9039 -3.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4075 1.4360 -2.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9457 0.3886 -1.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3278 -0.0435 -0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1706 0.5701 0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3727 1.6226 -0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2505 2.0542 -1.7806 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5461 2.2418 -0.1799 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5059 3.2722 1.1158 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8201 3.7928 1.2617 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8395 2.5814 2.1636 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4735 4.6289 0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8950 4.5422 0.8496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7076 5.6017 0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1478 6.7593 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2275 6.8452 -0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0339 5.7801 0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9675 7.8361 -0.3823 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5818 9.0969 -0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1543 9.3750 0.8004 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3200 10.1387 -0.5343 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9343 11.3995 -0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9233 11.5965 0.3849 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7597 12.5644 -0.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1494 13.7866 -0.3180 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7725 14.9417 -0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9495 14.8974 -1.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5802 16.0708 -1.7717 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0415 17.2930 -1.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8670 17.3372 -0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2341 16.1639 -0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6646 18.4481 -1.7540 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8700 18.3279 -2.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9182 -1.1851 0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6882 1.3506 -4.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8973 2.9686 -3.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1579 1.7309 -3.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8508 -0.0928 -1.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3112 0.2324 1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1695 2.8720 -2.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3846 2.0681 -0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 3.6436 1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7768 5.5316 0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6658 7.7439 -0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1035 5.8461 0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8135 7.6754 -0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1288 9.9811 -1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7635 12.4970 -0.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8184 12.5421 -1.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3711 13.9456 -1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4947 16.0364 -2.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4476 18.2889 -0.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3197 16.1983 0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6051 17.7633 -1.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 17.8077 -3.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2633 19.3211 -2.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5006 -2.1266 0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0004 -1.1950 0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6808 -1.0593 1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 5 6 2 0 0 0 0 5 39 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 30 2 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 M END > ZINC00676709 $$$$ ZINC00678045 -OEChem-08230709453D 60 63 0 0 0 0 0 0 0999 V2000 -8.2326 4.1133 1.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1189 5.1296 2.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8774 4.4084 2.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6663 4.1865 3.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5324 3.5208 4.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5980 3.0841 3.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8105 3.3138 1.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9492 3.9750 1.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4476 2.4153 3.7397 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5668 3.0075 5.0109 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4786 3.1946 6.0846 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4142 2.1842 5.1249 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9975 4.6097 4.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4177 5.7087 5.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9784 6.9838 4.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1159 7.1672 3.8451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3403 6.0563 3.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1027 4.7589 3.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3494 3.6485 2.7424 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2119 3.8319 1.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6515 5.1070 1.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2309 6.2061 2.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8005 7.8082 1.5768 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7187 7.6204 0.5087 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6474 8.6296 1.4546 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6732 8.4040 2.8518 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8839 7.8064 3.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9734 6.4243 3.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1733 5.8364 3.6647 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2821 6.6226 3.9191 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1950 7.9991 3.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9996 8.5933 3.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5884 5.9778 4.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6573 5.8365 5.8269 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9131 3.4137 0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4476 3.5670 2.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1306 4.6349 1.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9039 5.6759 1.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4384 5.8292 2.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3909 4.5304 4.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3702 3.3439 5.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0861 2.9752 1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1152 4.1536 0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1645 1.6039 3.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1022 5.5908 6.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3272 7.8392 5.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2164 8.1613 3.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0176 2.6544 3.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5611 2.9764 1.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3360 5.2248 0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3435 9.1681 3.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1067 5.8099 3.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2447 4.7616 3.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0630 8.6103 4.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9324 9.6684 3.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6568 4.9920 3.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4156 6.5980 3.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5889 6.8223 6.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8300 5.2163 6.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6021 5.3701 6.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 41 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 44 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 16 17 2 0 0 0 0 16 47 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 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 21 22 2 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 M END > ZINC00678045 $$$$ ZINC00682609 -OEChem-08230709453D 66 69 0 0 0 0 0 0 0999 V2000 1.7143 5.5144 4.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6521 4.5527 3.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1870 3.2842 3.6548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1300 2.4020 2.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5371 2.7880 1.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0064 4.0581 1.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0596 4.9388 2.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 1.6636 0.0498 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5198 0.7311 0.2389 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3458 2.4519 -1.1265 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0504 0.8137 0.1944 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1757 1.4871 0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3419 2.6010 -0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5515 3.2645 -0.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6060 2.8235 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4391 1.7082 0.9548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2275 1.0423 0.9742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0618 -0.0459 1.7732 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1818 -0.4455 2.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9046 3.5399 0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9593 3.0987 0.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1672 3.7653 0.8875 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3349 4.8764 0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2828 5.3218 -0.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0697 4.6587 -0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4481 6.4107 -1.5247 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3278 6.8109 -2.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5609 5.5501 0.0528 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.4518 5.6884 1.4418 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.5575 6.5260 1.1334 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6123 4.3727 1.9541 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4652 6.5661 2.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6281 5.8750 3.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8508 6.5639 4.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9177 7.9432 4.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7584 8.6340 3.5867 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5325 7.9454 2.6715 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0738 8.6939 5.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6350 6.0949 4.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8575 6.1871 4.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6954 4.9569 5.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6499 2.9825 4.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5482 1.4111 2.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5472 4.3612 0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6414 5.9298 2.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0722 -0.1515 0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5244 2.9466 -1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6799 4.1284 -1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2550 1.3646 1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9156 -1.3234 3.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4631 0.3684 3.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0210 -0.6864 1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8309 2.2347 1.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9833 3.4224 1.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2523 5.0049 -1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4887 7.0510 -1.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0465 5.9975 -2.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5937 7.6894 -2.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8890 5.9362 -0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5788 4.7972 3.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1937 6.0243 5.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8107 9.7116 3.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1895 8.4850 2.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6275 8.8070 6.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1545 8.1394 5.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8290 9.6783 5.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 45 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 46 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 29 30 2 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 35 36 2 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 37 63 1 0 0 0 0 38 64 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 M END > ZINC00682609 $$$$ ZINC00702624 -OEChem-08230709453D 71 75 0 1 0 0 0 0 0999 V2000 4.3054 9.4450 0.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0866 7.9309 0.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3797 7.3864 1.9486 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1373 6.0603 2.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7330 5.2774 1.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4866 3.9296 1.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 3.3609 2.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0457 4.1352 3.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2943 5.4867 3.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6904 6.2510 4.4389 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0470 3.0797 0.0786 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1255 3.6462 -0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6247 2.6132 0.2837 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6579 1.2608 0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0535 0.8052 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4116 -0.3558 0.1343 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8683 1.8659 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3195 1.8180 -0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0074 1.8390 1.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3676 3.0433 1.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9942 3.0144 2.9674 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2463 1.7945 3.5664 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8941 0.6685 2.9777 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2923 0.6581 1.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5847 0.4539 0.4823 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4371 3.4623 0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5571 4.6721 0.4765 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9040 2.8497 0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5707 2.7625 1.7187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8231 2.1948 1.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4210 1.6987 0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7595 1.7787 -0.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5087 2.3498 -0.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7927 2.4363 -1.9879 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6535 1.1347 0.6922 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3228 1.1833 1.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6200 0.4216 1.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7583 1.0483 1.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9470 0.3480 1.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9998 -0.9758 1.6996 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8628 -1.6009 2.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6728 -0.9023 2.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3611 9.6568 0.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9980 9.8720 -0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7131 9.8847 1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7449 7.4807 -0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0490 7.7179 0.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6108 5.7200 0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4391 2.3086 2.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1668 3.6876 4.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9606 6.6517 4.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5849 0.9035 -0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6363 2.6819 -0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1612 3.9815 1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2854 3.9333 3.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7378 1.7632 4.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0187 -0.2842 1.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4373 2.5355 1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1054 3.1438 2.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3403 2.1304 2.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2272 1.3920 -1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2568 1.5053 -2.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5189 2.6016 -2.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0846 3.2647 -1.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6895 0.7336 2.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5282 2.2211 2.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7180 2.0839 1.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8352 0.8363 0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9294 -1.5219 1.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9041 -2.6352 2.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7845 -1.3907 2.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 2 46 1 0 0 0 0 2 47 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 48 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 49 1 0 0 0 0 8 9 1 0 0 0 0 8 50 1 0 0 0 0 9 10 1 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 11 13 1 0 0 0 0 13 58 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 0 0 0 0 14 15 1 0 0 0 0 14 25 2 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 21 55 1 0 0 0 0 22 23 2 0 0 0 0 22 56 1 0 0 0 0 23 24 1 0 0 0 0 24 57 1 0 0 0 0 26 28 1 0 0 0 0 26 27 2 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 31 32 2 0 0 0 0 31 35 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 37 42 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 67 1 0 0 0 0 39 40 1 0 0 0 0 39 68 1 0 0 0 0 40 41 2 0 0 0 0 40 69 1 0 0 0 0 41 42 1 0 0 0 0 41 70 1 0 0 0 0 42 71 1 0 0 0 0 M END > ZINC00702624 $$$$ ZINC00704218 -OEChem-08230709453D 69 72 0 0 0 0 0 0 0999 V2000 -2.7443 10.2225 10.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8447 9.3379 10.0700 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5837 8.1828 9.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3091 7.9158 8.9909 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0421 6.7266 8.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7533 6.4043 7.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5729 5.2298 7.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5742 4.3883 6.9508 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8012 4.6231 7.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0959 5.8091 8.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3934 6.1066 8.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6248 7.2747 9.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8811 7.5624 9.5898 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8759 6.5522 9.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8930 3.6237 7.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4583 3.8734 5.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6165 4.6122 5.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1383 4.8432 4.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4959 4.3297 3.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3327 3.5940 3.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8143 3.3599 4.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6437 2.6139 4.7265 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9855 2.2316 3.6850 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9401 1.4416 3.8199 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4651 1.0993 5.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0884 0.8278 6.1635 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2606 0.9110 2.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7049 0.1814 2.7525 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7076 1.2331 1.3980 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0308 0.7047 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7219 1.2115 -1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7579 0.4869 -1.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3949 0.9543 -2.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9894 2.1412 -3.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9496 2.8630 -2.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3160 2.3983 -1.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0079 4.5558 1.9246 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2966 3.9990 0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2785 5.5712 4.1458 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8847 6.0667 5.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9799 9.7125 10.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3245 10.5261 9.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0893 11.1037 10.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5152 8.6215 9.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0763 7.0750 8.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4136 4.9764 6.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2031 5.4158 8.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9315 6.2798 8.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6119 5.6738 9.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8431 6.9325 9.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6838 3.7292 7.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4831 2.6148 7.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1157 5.0106 6.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8307 3.1988 2.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3253 2.3829 5.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4774 1.8149 1.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0665 -0.3846 0.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0082 1.0342 0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0720 -0.4425 -1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2070 0.3902 -3.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4846 2.5045 -4.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6325 3.7901 -3.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4963 2.9622 -1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2849 4.4041 0.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2516 2.9150 0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8107 4.2532 -0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7835 6.6285 5.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1499 5.2303 5.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1832 6.7195 5.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 3 12 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 44 1 0 0 0 0 5 10 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 46 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 47 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 53 1 0 0 0 0 18 19 1 0 0 0 0 18 39 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 54 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 3 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 35 2 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 37 38 1 0 0 0 0 38 64 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 39 40 1 0 0 0 0 40 67 1 0 0 0 0 40 68 1 0 0 0 0 40 69 1 0 0 0 0 M END > ZINC00704218 $$$$ ZINC00718343 -OEChem-08230709453D 64 68 0 0 0 0 0 0 0999 V2000 -8.0862 -0.4748 10.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7012 -0.1407 9.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9855 -0.3580 7.8737 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5459 -0.0530 6.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8305 0.4729 6.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5443 0.6953 7.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9796 0.3829 8.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9355 1.2712 7.6946 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4007 0.7827 5.3491 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5892 1.1048 4.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1447 1.2973 2.9871 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5141 1.1769 2.7293 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9790 1.3936 1.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1097 1.7163 0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7681 1.8361 0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2605 1.6313 1.9305 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8802 1.7379 2.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4829 1.5340 3.4793 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2836 1.2375 4.4341 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9004 2.0779 1.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1639 3.1188 0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2472 3.4304 -0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0659 2.7167 -0.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8015 1.6799 0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7105 1.3585 1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2976 0.7724 -0.0580 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1454 0.4478 -1.4330 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3252 -0.2185 0.9601 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0633 1.8085 0.3232 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9875 2.3961 1.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6242 3.0046 1.8683 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4334 4.3516 1.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8232 4.9027 1.8213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8456 4.0745 2.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5798 2.7371 2.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3716 2.2470 2.2844 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0662 3.0664 -1.8669 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5518 0.3950 10.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8715 -0.7557 11.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3906 -1.3056 10.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9869 -0.7665 7.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9863 -0.2226 5.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5355 0.5521 9.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6612 0.4612 7.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1290 1.8524 8.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0225 1.9167 6.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3649 0.7722 5.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1987 0.9273 3.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0366 1.3047 1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5033 1.8738 -0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1042 2.0865 -0.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0834 3.6796 0.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4500 4.2360 -1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5010 0.5515 1.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3905 2.0264 -0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1554 1.6203 2.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7494 3.1690 1.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2531 4.9670 1.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0017 5.9519 1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8370 4.4700 2.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3706 2.0855 2.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3121 2.5285 -2.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0970 4.1394 -2.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0663 2.7843 -1.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 43 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 9 47 1 0 0 0 0 10 19 2 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 48 1 0 0 0 0 13 14 1 0 0 0 0 13 49 1 0 0 0 0 14 15 2 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 23 24 2 0 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 34 35 2 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 M END > ZINC00718343 $$$$ ZINC00731328 -OEChem-08230709453D 60 63 0 1 0 0 0 0 0999 V2000 -8.2657 -6.3805 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6222 -6.1494 -1.2939 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4674 -5.4355 -1.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9647 -4.9678 -0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7902 -4.2484 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1080 -3.9773 -1.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6141 -4.4482 -2.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7889 -5.1742 -2.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2840 -5.6337 -3.6421 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5374 -5.3286 -4.8217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8542 -3.2017 -1.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2579 -2.9739 -2.2330 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3695 -2.7455 -0.0271 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1540 -2.1412 -0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0018 -2.8911 0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2350 -2.3279 0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3965 -0.9551 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6706 -0.3625 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7893 0.9701 -0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6657 1.7577 -0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4150 1.2157 -0.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2562 -0.1513 -0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0659 -0.7742 -0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2761 0.0224 -0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4366 -0.5598 -0.6243 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5751 0.1804 -0.9690 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7900 -0.4027 -0.9479 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8891 -1.5898 -0.7180 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0252 0.4198 -1.2099 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0533 1.2631 -0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9971 0.9310 -2.6273 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4622 0.1361 -3.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4404 0.6068 -4.9577 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9450 1.8688 -5.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4750 2.6617 -4.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5008 2.1927 -2.8972 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1865 -0.3908 -1.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5930 -6.9316 0.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5204 -5.4253 0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1745 -6.9610 -0.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4934 -5.1724 0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3991 -3.8896 0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0874 -4.2450 -3.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0411 -5.7525 -5.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4645 -4.2470 -4.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5370 -5.7534 -4.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0947 -3.9482 0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1040 -2.9421 0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5510 -0.9609 0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7696 1.4230 -0.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7870 2.8122 -0.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4481 1.8363 -0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2010 1.0916 -0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4889 1.1127 -1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8458 -0.8513 -3.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8079 -0.0125 -5.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9255 2.2355 -6.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0880 3.6476 -4.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1336 2.8121 -2.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2282 -1.1617 -1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 42 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 23 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 20 21 2 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 37 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 34 35 2 0 0 0 0 34 57 1 0 0 0 0 35 36 1 0 0 0 0 35 58 1 0 0 0 0 36 59 1 0 0 0 0 37 60 1 0 0 0 0 M END > ZINC00731328 $$$$ ZINC00731330 -OEChem-08230709453D 60 63 0 1 0 0 0 0 0999 V2000 -8.1424 -2.8330 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5042 -2.5953 -1.2224 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3790 -1.8352 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9000 -1.3294 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7555 -0.5629 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0803 -0.2827 -1.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5626 -0.7921 -2.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7072 -1.5650 -2.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1792 -2.0620 -3.5742 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4410 -1.7451 -4.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8589 0.5430 -1.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2690 0.7797 -2.1939 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3967 1.0353 0.0081 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2061 1.6873 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0255 0.9868 0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1884 1.5974 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2958 2.9721 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5457 3.6136 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6117 4.9464 -0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4575 5.6868 -0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2289 5.0968 -0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1243 3.7279 -0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1725 3.0545 -0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4135 3.8005 -0.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5500 3.1722 -0.6059 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7170 3.8639 -0.9557 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9076 3.2328 -0.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9591 2.0441 -0.6936 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1748 4.0036 -1.1973 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0939 4.5152 -2.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3853 5.0181 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9253 4.6267 1.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1144 5.5564 2.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7722 6.8794 1.9044 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2366 7.2717 0.6919 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0436 6.3412 -0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2828 3.1018 -1.2304 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4506 -3.3465 0.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4371 -1.8819 0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0265 -3.4519 -0.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4234 -1.5410 0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3826 -0.1744 0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0412 -0.5819 -3.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9240 -2.2022 -5.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4112 -0.6633 -4.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4247 -2.1280 -4.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0765 -0.0706 0.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0811 1.0198 0.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4491 3.0525 0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5735 5.4369 -0.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5370 6.7428 -0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6585 5.6817 -0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3810 4.8708 -0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6681 4.7971 -1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1964 3.5938 1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5325 5.2499 3.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9231 7.6064 2.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9694 8.3053 0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6255 6.6477 -1.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4152 2.6109 -0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 42 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 23 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 20 21 2 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 37 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 34 35 2 0 0 0 0 34 57 1 0 0 0 0 35 36 1 0 0 0 0 35 58 1 0 0 0 0 36 59 1 0 0 0 0 37 60 1 0 0 0 0 M END > ZINC00731330 $$$$ ZINC00738966 -OEChem-08230709453D 70 73 0 0 0 0 0 0 0999 V2000 5.0848 -8.4942 -1.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5731 -7.1791 -0.9823 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4356 -7.1469 -0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9673 -5.9439 0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6335 -4.7645 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7753 -4.8001 -0.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2419 -6.0072 -1.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5051 -3.5232 -1.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1576 -3.5414 0.4801 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8758 -3.0904 0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8392 -1.8636 0.9923 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1277 -1.5663 1.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9163 -2.5644 1.1374 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5406 -0.3063 2.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0442 -0.3557 3.6077 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0661 -0.1894 2.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9307 0.9056 1.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7987 -3.7598 -0.1761 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4444 -3.2485 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6263 -2.2062 0.5153 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6084 -3.9719 -0.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8408 -3.2185 -0.4595 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5963 -3.4322 0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0556 -2.5318 1.8581 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4983 -1.2946 2.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7136 -0.8185 3.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8383 -1.7933 3.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0540 -2.8309 2.7013 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2794 -2.3289 -1.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2517 -1.6403 -1.1309 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5780 -2.1904 -2.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1946 -2.0081 -2.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5454 -1.8854 -3.9086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2643 -1.9308 -5.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6365 -2.1060 -5.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2971 -2.2358 -3.8614 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5621 -1.7917 -6.3855 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.1923 -1.8317 -7.4271 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6458 -1.6374 -6.4100 O 0 5 0 0 0 0 0 0 0 0 0 0 5.7865 -8.9248 -0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2483 -9.1779 -1.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5898 -8.3313 -2.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9156 -8.0641 0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0815 -5.9199 0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1302 -6.0355 -1.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2982 -3.3599 -0.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9388 -3.5989 -2.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8062 -2.6873 -1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9685 -1.2327 1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4787 -1.2191 4.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3428 0.5556 4.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9574 -0.4390 3.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4197 -0.1541 1.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3647 0.7220 2.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5006 -1.0527 2.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8439 0.8223 1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2293 1.8170 1.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2843 0.9408 0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9442 -4.5933 -0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4448 -4.0616 -1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6971 -4.9659 -0.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6478 -3.2022 0.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4980 -4.4723 1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2991 -0.7661 1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8000 0.1433 3.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0915 -1.7504 4.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6329 -1.9677 -1.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5256 -1.7491 -3.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1918 -2.1409 -5.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3683 -2.3725 -3.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 45 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 49 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 18 19 1 0 0 0 0 18 59 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 23 1 0 0 0 0 22 29 1 0 0 0 0 23 24 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 28 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 64 1 0 0 0 0 26 27 2 0 0 0 0 26 65 1 0 0 0 0 27 28 1 0 0 0 0 27 66 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 67 1 0 0 0 0 33 34 1 0 0 0 0 33 68 1 0 0 0 0 34 35 2 0 0 0 0 34 37 1 0 0 0 0 35 36 1 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 M CHG 2 37 1 39 -1 M END > ZINC00738966 $$$$ ZINC00743744 -OEChem-08230709453D 71 74 0 1 0 0 0 0 0999 V2000 -0.3671 -1.0067 0.7736 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7360 -0.7918 1.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7054 0.3074 2.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7168 0.5050 3.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7619 -0.3965 3.6234 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7981 -1.4973 2.7904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 -1.6985 1.8635 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8174 -2.8148 1.0171 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8965 -3.2503 0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -4.3761 -0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1415 -4.5987 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7447 -3.6717 0.7447 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2905 -5.7168 -0.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3454 -5.1937 -1.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4343 -5.8990 -0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2148 -6.6624 -1.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9252 -6.7195 -2.9745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8490 -6.0175 -3.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0580 -5.2554 -2.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1625 -2.6737 0.3005 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2943 -1.3351 0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3082 -0.6303 0.4301 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6668 -0.7142 0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5425 0.7331 0.6174 N 0 0 3 0 0 0 0 0 0 0 0 0 5.4036 1.2853 1.9673 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7909 1.5003 2.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6475 2.1285 3.9633 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5088 0.1546 2.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5590 1.7449 -0.6934 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0970 2.9814 -0.2453 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1307 1.0097 -1.7667 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8812 2.0554 -1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2133 1.1821 -1.9708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8956 1.4234 -2.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2489 2.5431 -1.8234 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9184 3.4190 -0.9895 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2347 3.1754 -0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1605 2.8040 -2.1927 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.7304 3.7904 -1.7617 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7504 2.0322 -2.9275 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.1436 -0.4499 -0.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4441 -2.0686 0.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3114 -0.6569 1.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1071 1.0155 2.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6907 1.3652 4.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5507 -0.2393 4.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6143 -2.2011 2.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1875 -5.3924 -1.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9171 -6.5858 -0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4738 -5.9809 0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6640 -5.8516 0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0561 -7.2128 -1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5415 -7.3147 -3.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6275 -6.0657 -4.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2178 -4.7080 -3.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9504 -3.2351 0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2344 -1.1418 1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1844 -0.9142 -0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8770 2.2383 1.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8385 0.5899 2.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3699 2.1646 1.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0684 1.4642 4.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6358 2.2816 4.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1360 3.0872 3.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8836 -0.5417 3.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6991 -0.2465 1.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4551 0.2934 3.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7197 0.3094 -2.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3725 0.7389 -2.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4132 4.2938 -0.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7579 3.8599 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 44 1 0 0 0 0 4 5 1 0 0 0 0 4 45 1 0 0 0 0 5 6 2 0 0 0 0 5 46 1 0 0 0 0 6 7 1 0 0 0 0 6 47 1 0 0 0 0 7 8 1 0 0 0 0 8 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 16 52 1 0 0 0 0 17 18 2 0 0 0 0 17 53 1 0 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 20 21 1 0 0 0 0 20 56 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 25 1 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 30 2 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 68 1 0 0 0 0 34 35 1 0 0 0 0 34 69 1 0 0 0 0 35 36 2 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 36 70 1 0 0 0 0 37 71 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 M CHG 2 38 1 40 -1 M END > ZINC00743744 $$$$ ZINC00747802 -OEChem-08230709453D 71 74 0 0 0 0 0 0 0999 V2000 -1.7157 5.8162 1.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1482 6.1667 0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1143 7.6873 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2709 5.6084 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2250 4.1447 -0.0291 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3651 3.4320 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4319 4.0039 -0.2390 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3189 1.9588 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0893 1.2949 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0538 -0.0876 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2382 -0.8180 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4562 -0.1713 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5089 1.2164 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7383 1.8678 -0.0850 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5288 1.5370 1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8063 2.3794 1.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6165 2.0942 -0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7540 2.4010 -1.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4780 1.5579 -1.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8650 2.9784 -0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7719 2.5910 0.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6406 3.2100 2.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4696 2.8516 3.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4361 1.8808 3.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5705 1.2651 1.8377 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7387 1.6205 0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1776 -0.7539 -0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4341 -2.0498 -1.0036 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3522 -2.9463 -0.7916 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7899 -2.4367 -0.8266 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2886 -1.4677 -2.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3799 -0.9013 -3.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2643 -0.4399 -4.5901 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0605 -0.5548 -5.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0292 -1.1263 -4.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0848 -1.5826 -3.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7267 6.2139 1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7398 4.7329 1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0849 6.2521 2.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 5.7308 -0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7100 7.9370 -1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1253 8.0850 -0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4835 8.1232 0.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8791 5.9751 0.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7079 5.9331 -1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6259 3.6884 0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8311 1.8597 -0.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2034 -1.8971 0.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3712 -0.7450 -0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9427 1.7483 2.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7915 0.4793 1.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4003 2.1224 2.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5450 3.4371 1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9118 1.0451 -0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3106 2.1594 -2.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4913 3.4589 -1.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7409 0.5002 -1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8550 1.7845 -2.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3914 2.8441 -1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5723 4.0228 -0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8882 3.9714 2.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3643 3.3323 4.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0860 1.6031 3.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3257 0.5067 1.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8440 1.1398 -0.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8803 -0.4564 0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3216 -0.8156 -2.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1155 0.0070 -5.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9712 -0.1976 -6.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9697 -1.2161 -5.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7665 -2.0292 -2.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 40 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 5 46 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 47 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 11 12 2 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 12 49 1 0 0 0 0 13 14 1 0 0 0 0 14 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 17 54 1 0 0 0 0 18 19 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 21 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 61 1 0 0 0 0 23 24 1 0 0 0 0 23 62 1 0 0 0 0 24 25 2 0 0 0 0 24 63 1 0 0 0 0 25 26 1 0 0 0 0 25 64 1 0 0 0 0 26 65 1 0 0 0 0 27 28 1 0 0 0 0 27 66 1 0 0 0 0 28 29 2 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 67 1 0 0 0 0 33 34 1 0 0 0 0 33 68 1 0 0 0 0 34 35 2 0 0 0 0 34 69 1 0 0 0 0 35 36 1 0 0 0 0 35 70 1 0 0 0 0 36 71 1 0 0 0 0 M END > ZINC00747802 $$$$ ZINC00747803 -OEChem-08230709453D 75 78 0 0 0 0 0 0 0999 V2000 -0.2926 8.6995 -4.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2328 7.3468 -3.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5263 6.2290 -4.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1623 7.1450 -3.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1851 5.9067 -2.5200 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3179 5.5226 -1.8992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3213 6.2038 -1.9886 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3408 4.2764 -1.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1633 3.5513 -0.9098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1923 2.3830 -0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3889 1.9316 0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5570 2.6377 0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5445 3.8125 -0.5606 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7226 4.5269 -0.7562 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3136 4.9285 0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5224 5.8319 0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5519 5.0736 -0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8973 4.6247 -1.8794 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6776 3.7563 -1.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7360 5.9920 -0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4536 6.3343 0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0808 7.4513 1.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7362 7.7628 2.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7707 6.9627 2.7494 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1467 5.8483 2.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4884 5.5344 0.8486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0132 1.6557 0.0336 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0120 0.0106 -0.1563 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0921 -0.4886 0.6205 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3284 -0.4196 0.0374 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4085 -0.3197 -1.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5883 -0.3108 -2.7991 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2792 -0.5638 -4.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0310 -0.8382 -4.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0284 -0.8521 -3.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7150 -0.5928 -2.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3368 -1.0925 -5.7856 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2594 -1.0613 -6.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4495 8.7230 -5.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2865 8.8433 -5.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0834 9.4959 -3.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 7.3233 -3.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5202 6.3728 -5.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2158 6.2525 -5.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4837 5.2653 -4.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4071 7.9878 -2.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8945 7.0796 -4.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 5.3633 -2.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2326 3.9023 -1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4039 1.0212 0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4826 2.2787 0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5724 5.4704 1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6321 4.0410 1.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9702 6.1171 1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2028 6.7266 -0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9011 4.2003 -0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6129 4.0474 -2.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5830 5.5000 -2.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9944 2.8743 -1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2008 3.4468 -2.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4229 5.4840 -1.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3736 6.9067 -1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2752 8.0788 0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4422 8.6333 2.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2850 7.2080 3.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9549 5.2232 2.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7824 4.6639 0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8039 2.1159 0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6088 -0.1015 -2.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0574 -0.5525 -4.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0490 -1.0657 -3.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4912 -0.6031 -1.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6398 -1.2806 -7.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4853 -1.8075 -6.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1982 -0.0720 -6.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 42 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 5 6 1 0 0 0 0 5 48 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 49 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 11 12 2 0 0 0 0 11 50 1 0 0 0 0 12 13 1 0 0 0 0 12 51 1 0 0 0 0 13 14 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 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 17 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 17 56 1 0 0 0 0 18 19 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 20 21 1 0 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 63 1 0 0 0 0 23 24 1 0 0 0 0 23 64 1 0 0 0 0 24 25 2 0 0 0 0 24 65 1 0 0 0 0 25 26 1 0 0 0 0 25 66 1 0 0 0 0 26 67 1 0 0 0 0 27 28 1 0 0 0 0 27 68 1 0 0 0 0 28 29 2 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 69 1 0 0 0 0 33 34 1 0 0 0 0 33 70 1 0 0 0 0 34 35 2 0 0 0 0 34 37 1 0 0 0 0 35 36 1 0 0 0 0 35 71 1 0 0 0 0 36 72 1 0 0 0 0 37 38 1 0 0 0 0 38 73 1 0 0 0 0 38 74 1 0 0 0 0 38 75 1 0 0 0 0 M END > ZINC00747803 $$$$ ZINC00747813 -OEChem-08230709453D 66 69 0 1 0 0 0 0 0999 V2000 3.6676 1.5758 -0.8927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3845 0.7864 -0.6261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5361 -0.0102 0.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2075 1.7551 -0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0376 0.9953 -0.3591 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2126 1.6437 -0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2386 2.8595 -0.2299 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4663 0.8790 -0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4553 -0.5135 -0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6347 -1.2249 -0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8327 -0.5569 0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8540 0.8176 0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6774 1.5459 0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7001 2.9326 0.2461 N 0 0 2 0 0 0 0 0 0 0 0 0 -4.1146 3.3455 1.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7728 4.8247 1.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3040 5.6222 0.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4122 6.9981 0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8897 7.7664 -0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2628 7.1610 -1.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1573 5.7915 -1.6133 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6783 5.0178 -0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5857 3.5270 -0.7603 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6239 -2.6206 -0.2025 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7723 -3.3872 -1.1168 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4807 -4.7765 -1.0538 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0287 -2.8538 -0.7214 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5202 -2.8951 -2.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1524 -3.7902 -3.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9409 -3.3774 -5.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1331 -2.0474 -5.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 -1.6673 -6.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5450 -2.6040 -7.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3579 -3.9253 -7.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5538 -4.3171 -6.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8513 2.2609 -0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5061 0.8857 -0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5596 2.1434 -1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2008 0.1013 -1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7197 0.6749 1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6219 -0.5727 0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3745 -0.7004 0.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1541 2.3842 -1.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3489 2.3817 0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 0.0255 -0.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5274 -1.0335 -0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7506 -1.1179 0.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7876 1.3289 0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1890 3.2014 1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5822 2.7527 2.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2221 5.1891 2.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6905 4.9419 1.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1206 7.4711 1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9713 8.8376 -0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6363 7.7584 -2.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4490 5.3195 -2.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1927 3.3171 -1.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5797 3.0892 -0.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9438 -3.1385 0.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6653 -1.8642 -3.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0073 -4.8211 -3.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4374 -1.3162 -4.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0725 -0.6373 -7.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3908 -2.3025 -8.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0583 -4.6517 -8.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4073 -5.3489 -5.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 39 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 6 1 0 0 0 0 5 45 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 46 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 47 1 0 0 0 0 12 13 1 0 0 0 0 12 48 1 0 0 0 0 13 14 1 0 0 0 0 14 23 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 19 54 1 0 0 0 0 20 21 2 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 22 23 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 25 1 0 0 0 0 24 59 1 0 0 0 0 25 26 2 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 28 29 2 0 0 0 0 28 60 1 0 0 0 0 29 30 1 0 0 0 0 29 61 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 62 1 0 0 0 0 32 33 1 0 0 0 0 32 63 1 0 0 0 0 33 34 2 0 0 0 0 33 64 1 0 0 0 0 34 35 1 0 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0 M END > ZINC00747813 $$$$ ZINC00752171 -OEChem-08230709453D 59 62 0 0 0 0 0 0 0999 V2000 -1.2864 -1.1773 1.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0787 -0.9767 0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5950 -1.9189 -0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8470 -1.7352 -1.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5868 -0.6084 -0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0745 0.3398 0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8188 0.1560 0.7174 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2995 1.1110 1.5944 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6101 2.7186 1.3464 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1581 3.4333 2.3048 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0219 2.8495 1.2509 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0427 3.1373 -0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7527 3.0257 -1.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2427 3.3475 -2.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0678 3.7949 -2.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8623 3.9112 -1.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3474 3.5822 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7208 4.2130 -4.3027 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2205 5.8855 -4.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5779 6.5733 -3.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1818 7.8819 -3.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4348 8.5121 -4.9175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0792 7.8325 -5.9352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4727 6.5218 -5.7513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0655 10.1845 -5.1566 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1331 10.4228 -4.2496 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2011 10.3713 -6.5587 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1921 11.1461 -4.6705 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6535 11.0797 -3.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7709 10.7907 -2.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2296 10.7302 -1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5679 10.9469 -0.7457 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4498 11.2300 -1.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9968 11.2969 -3.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9589 11.6045 -4.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0405 -0.7286 0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4848 -2.2440 1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3214 -0.7041 1.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0200 -2.7999 -0.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2481 -2.4732 -1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5642 -0.4678 -1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6508 1.2216 0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2464 0.8329 2.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7726 2.6825 -1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8630 3.2559 -3.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8813 4.2582 -1.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9643 3.6721 0.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3843 6.0833 -2.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3220 8.4155 -2.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2746 8.3275 -6.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9756 5.9916 -6.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6083 11.7554 -5.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2734 10.6170 -2.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5434 10.5089 -0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9248 10.8945 0.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4942 11.3988 -1.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3772 10.6748 -4.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7634 12.2363 -3.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4320 12.1250 -4.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 40 1 0 0 0 0 5 6 2 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 43 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 45 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 26 2 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 33 2 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 34 35 1 0 0 0 0 35 57 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 M END > ZINC00752171 $$$$ ZINC00764216 -OEChem-08230709453D 72 76 0 1 0 0 0 0 0999 V2000 -1.1611 4.7227 -0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2947 3.4897 -0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0656 3.4870 -0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4851 2.0739 -0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7186 1.4298 -0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7726 0.0502 -0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6010 -0.6912 -0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3771 -0.0626 -0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3040 1.3253 -0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7493 2.2179 -0.4965 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1593 1.8420 -0.6259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7542 1.6437 0.7444 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3435 2.5946 1.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7563 1.9744 2.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3872 0.6835 2.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7807 0.4888 1.4296 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9738 -0.5845 -0.2818 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9573 -2.0117 -0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3685 -2.5347 -0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1011 -2.7219 -1.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3973 -3.1967 -1.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9572 -3.4947 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2227 -3.3130 1.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9284 -2.8328 0.9535 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9405 4.6607 -0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3797 5.1976 -1.1750 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2568 5.1429 1.0428 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1294 6.3135 1.1633 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8787 6.2911 0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2928 7.5883 1.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3797 7.6689 2.1338 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8255 6.2926 2.5257 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0758 6.2608 3.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7075 5.0744 2.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9910 5.1104 2.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8037 3.9976 2.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3268 2.8371 2.7937 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0346 2.8030 3.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2294 3.9212 3.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3577 1.4124 2.9036 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9092 1.9319 2.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6221 7.4699 2.6716 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2954 5.0697 -1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1326 4.4853 0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6820 5.5050 0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6278 2.0051 -0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6521 -1.7689 -0.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5261 -0.6471 -0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7000 2.6329 -1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2375 0.9147 -1.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4777 3.6322 1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2662 2.4475 3.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5512 -0.0690 3.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3758 -2.4100 0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5056 -2.3236 -1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6621 -2.4932 -2.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9713 -3.3384 -2.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9687 -3.8692 -0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6602 -3.5458 1.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3545 -2.6908 1.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9067 4.7148 1.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9508 8.4572 1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7352 7.5661 0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8156 8.4542 2.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3595 6.0111 1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8074 4.0277 1.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6605 1.9027 3.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2251 3.8953 3.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6204 1.1062 2.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7158 2.2202 1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3235 2.7814 2.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2503 7.6117 1.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 10 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 25 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 46 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 7 8 2 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 12 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 51 1 0 0 0 0 14 15 2 0 0 0 0 14 52 1 0 0 0 0 15 16 1 0 0 0 0 15 53 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 56 1 0 0 0 0 21 22 1 0 0 0 0 21 57 1 0 0 0 0 22 23 2 0 0 0 0 22 58 1 0 0 0 0 23 24 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 61 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 32 1 0 0 0 0 30 31 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 31 64 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 42 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 65 1 0 0 0 0 36 37 1 0 0 0 0 36 66 1 0 0 0 0 37 38 2 0 0 0 0 37 40 1 0 0 0 0 38 39 1 0 0 0 0 38 67 1 0 0 0 0 39 68 1 0 0 0 0 40 41 1 0 0 0 0 41 69 1 0 0 0 0 41 70 1 0 0 0 0 41 71 1 0 0 0 0 42 72 1 0 0 0 0 M END > ZINC00764216 $$$$ ZINC00764511 -OEChem-08230709453D 68 73 0 0 0 0 0 0 0999 V2000 -1.5103 -2.5701 -0.8486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5776 -1.3873 -0.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7751 -1.4607 -0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2737 -0.0731 -0.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5373 0.5011 -0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6708 1.8756 -0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5489 2.6813 -0.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2956 2.1222 -0.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1427 0.7404 -0.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9566 -0.0917 -0.9115 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3375 0.3630 -1.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6500 0.4474 -2.5641 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1695 -0.6513 -3.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4583 -0.5787 -4.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2270 0.5966 -5.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7036 1.7034 -4.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4220 1.6251 -3.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5697 2.7256 -5.5000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3956 2.3644 -6.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4211 0.9254 -6.5797 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9016 2.4422 -0.4815 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5772 -2.6816 -0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7895 -3.1345 0.6194 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0780 -3.3002 -1.5775 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8780 -4.5178 -1.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3140 -5.0065 -2.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6394 -6.0456 -3.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0352 -6.4908 -4.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1147 -5.9053 -5.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7974 -4.8698 -4.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3988 -4.4159 -3.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2674 -3.0951 -2.6398 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4221 -2.5663 -3.8612 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7610 -2.9240 -3.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6621 -2.5118 -4.7166 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2357 -1.7349 -5.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9053 -1.3727 -5.8846 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9974 -1.7858 -4.9294 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5477 -1.3909 -5.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3633 -0.5961 -6.2190 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8518 -2.8033 0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3686 -2.3316 -1.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9852 -3.4309 -1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4080 -0.1243 -0.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6622 3.7545 -0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5681 2.7562 -1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0178 -0.3432 -0.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4585 1.3465 -0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3498 -1.5685 -2.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8641 -1.4386 -5.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0202 2.4832 -2.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4008 2.7690 -6.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9488 2.7118 -7.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3587 2.5618 -1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9088 -2.9391 -2.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7566 -4.3013 -0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2793 -5.2869 -0.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7989 -6.5081 -2.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -7.3009 -5.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4241 -6.2587 -6.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6399 -4.4129 -5.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0954 -3.5271 -2.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7019 -2.7926 -4.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9436 -1.4102 -6.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5760 -0.7657 -6.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9313 -2.2873 -5.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2563 -0.8152 -4.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4515 -0.3055 -6.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 10 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 7 8 2 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 49 1 0 0 0 0 14 15 1 0 0 0 0 14 50 1 0 0 0 0 15 20 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 21 54 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 29 30 2 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 36 37 2 0 0 0 0 36 64 1 0 0 0 0 37 38 1 0 0 0 0 37 65 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 66 1 0 0 0 0 39 67 1 0 0 0 0 40 68 1 0 0 0 0 M END > ZINC00764511 $$$$ ZINC00774052 -OEChem-08230709453D 68 72 0 0 0 0 0 0 0999 V2000 -7.5177 3.2175 -1.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2683 2.2677 -1.8903 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7348 1.0258 -2.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4130 0.0552 -2.7503 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8741 -1.2062 -2.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6471 -1.5071 -2.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9714 -0.5321 -1.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5127 0.7292 -1.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0651 -2.8627 -2.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6366 -3.2154 -2.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6753 -4.6107 -2.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9725 -4.9494 -2.6133 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7086 -4.0018 -2.4954 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5274 -5.5209 -2.8123 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2262 -5.0083 -2.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1541 -5.8615 -2.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3573 -7.2339 -3.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6454 -7.7557 -3.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7333 -6.9057 -2.8973 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9925 -7.4122 -2.8483 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6797 -7.5637 -4.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8387 -9.1001 -3.1245 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8496 -9.8356 -1.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2932 -8.0684 -3.2109 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0023 -7.4666 -3.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4688 -2.3264 -2.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0509 -1.8792 -3.6269 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8592 -2.0054 -1.4168 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6935 -1.1181 -1.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1970 -0.9169 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2909 -0.3790 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0983 0.7258 -0.0141 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0681 0.7073 -0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3290 1.8677 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0178 1.4607 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0343 2.4172 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7155 3.7461 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6114 4.1527 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6305 3.2255 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0549 4.1655 -1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3825 2.8453 -0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5433 3.3661 -1.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3633 0.2889 -3.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4020 -1.9606 -3.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0230 -0.7635 -1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9874 1.4862 -0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0629 -3.9430 -2.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1509 -5.4631 -3.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6720 -7.9768 -3.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7737 -6.5915 -4.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1177 -8.2383 -4.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8934 -9.7098 -1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6517 -9.4656 -1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0122 -10.8923 -2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0603 -6.7829 -4.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1745 -6.9154 -2.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7603 -8.2425 -3.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1922 -2.3619 -0.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9729 -0.1546 -1.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9006 -1.5646 -2.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9176 -1.8803 0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9899 -0.4703 0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6391 -1.4013 -0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0691 2.1081 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5024 4.4857 0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8476 5.2066 0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 3.5519 -0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 44 1 0 0 0 0 5 6 1 0 0 0 0 5 45 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 46 1 0 0 0 0 8 47 1 0 0 0 0 9 13 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 17 18 2 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 31 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 31 36 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 64 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 37 65 1 0 0 0 0 38 39 2 0 0 0 0 38 66 1 0 0 0 0 39 40 1 0 0 0 0 39 67 1 0 0 0 0 40 68 1 0 0 0 0 M END > ZINC00774052 $$$$ ZINC00774090 -OEChem-08230709453D 66 70 0 0 0 0 0 0 0999 V2000 -8.9344 2.4680 -2.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4633 1.4005 -2.8881 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7561 0.2411 -2.9103 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2145 -0.8360 -3.6575 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4987 -2.0139 -3.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3135 -2.1233 -2.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8591 -1.0422 -2.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5763 0.1350 -2.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5413 -3.3887 -2.9807 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0733 -3.5429 -2.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9117 -4.9310 -2.9828 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1491 -5.4457 -3.0446 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0155 -4.6072 -3.0460 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6406 -5.6771 -2.9645 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6692 -5.4309 -3.9399 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4800 -6.1328 -3.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 -7.0847 -2.9255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2142 -7.3296 -1.9577 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4008 -6.6282 -1.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4237 -6.8871 -0.9308 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.2689 -7.7979 -0.1371 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4201 -6.1892 -0.8702 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.0800 -7.7744 -2.9061 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0898 -8.7346 -1.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5332 -5.8959 -4.8652 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8357 -4.9077 -5.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0418 -2.5000 -2.8666 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5769 -2.0312 -3.8886 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6103 -2.0623 -1.6672 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5814 -1.0220 -1.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2748 -0.7102 -0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2164 0.3600 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1052 0.1678 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7512 1.3736 0.1148 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7098 1.4899 0.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1621 2.3972 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4348 1.8073 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5673 2.6131 -0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4329 3.9729 -0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1798 4.5597 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0492 3.7832 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5943 3.3328 -2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8614 2.1495 -1.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9442 2.7360 -2.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1325 -0.7507 -4.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8556 -2.8512 -4.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9438 -1.1254 -1.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2224 0.9744 -1.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8484 -4.6933 -4.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0322 -8.0680 -1.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0643 -9.2125 -1.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0284 -8.2346 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6938 -9.4892 -1.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -4.8176 -6.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7304 -5.2033 -6.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0087 -3.9483 -5.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9810 -2.4360 -0.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9406 -0.1202 -2.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6751 -1.3719 -2.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9156 -1.6120 0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1811 -0.3603 0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5872 -0.7959 0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5461 2.1636 -0.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3091 4.5958 -0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0900 5.6358 -0.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9215 4.2493 0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 5 46 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 47 1 0 0 0 0 8 48 1 0 0 0 0 9 13 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 49 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 23 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 23 24 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 37 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 38 63 1 0 0 0 0 39 40 2 0 0 0 0 39 64 1 0 0 0 0 40 41 1 0 0 0 0 40 65 1 0 0 0 0 41 66 1 0 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC00774090 $$$$ ZINC00776388 -OEChem-08230709453D 69 72 0 1 0 0 0 0 0999 V2000 -0.7527 1.5927 -1.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7288 1.5792 1.2668 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8222 2.6646 1.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1214 0.9498 1.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0786 1.1786 2.5031 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1720 0.0932 2.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4712 1.8080 2.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3466 3.2219 2.2631 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6071 1.6510 3.7084 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4044 1.0289 4.8867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3480 0.0749 4.9493 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0922 1.5028 6.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4077 1.0958 6.6292 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5707 1.7995 7.7211 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6428 2.5370 7.9429 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6683 2.4556 7.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5951 3.2178 7.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5184 3.0144 5.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6948 3.7342 5.9549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9666 4.6476 6.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0590 4.8504 7.9828 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8759 4.1419 8.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3430 0.1003 6.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4562 -0.0323 4.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3263 -0.9591 4.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0903 -1.7608 4.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9810 -1.6331 6.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1065 -0.7087 6.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7305 -2.4204 7.1691 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5674 -2.2353 8.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4716 -3.1872 9.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7551 -2.8001 9.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5862 -3.6752 10.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1302 -4.9333 10.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8448 -5.3183 10.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0156 -4.4453 9.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9464 -2.6728 4.4375 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0079 -2.7510 3.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2425 1.2411 -2.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7753 1.2154 -1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7675 2.6825 -1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 1.4631 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6316 1.3013 2.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6966 1.2352 0.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0280 -0.1356 1.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0151 1.5965 3.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0143 1.3894 1.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1923 3.6875 2.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2070 2.4116 3.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3097 2.2983 5.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4077 3.5810 5.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8914 5.2052 6.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2777 5.5649 8.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1683 4.3014 8.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8621 0.5906 4.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4131 -1.0604 3.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0177 -0.6113 7.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5309 -2.4313 8.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8255 -1.2098 8.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1098 -1.8156 9.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5906 -3.3745 10.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7783 -5.6156 11.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4885 -6.3013 10.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0113 -4.7461 9.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3187 -1.7873 2.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0243 -3.0091 2.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7275 -3.5161 2.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 8 9 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 9 50 1 0 0 0 0 10 11 1 0 0 0 0 10 51 1 0 0 0 0 11 12 2 0 0 0 0 11 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 52 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 21 22 2 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 57 1 0 0 0 0 26 27 1 0 0 0 0 26 58 1 0 0 0 0 27 28 2 0 0 0 0 27 38 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 62 1 0 0 0 0 34 35 1 0 0 0 0 34 63 1 0 0 0 0 35 36 2 0 0 0 0 35 64 1 0 0 0 0 36 37 1 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 38 39 1 0 0 0 0 39 67 1 0 0 0 0 39 68 1 0 0 0 0 39 69 1 0 0 0 0 M END > ZINC00776388 $$$$ ZINC00776392 -OEChem-08230709453D 70 74 0 1 0 0 0 0 0999 V2000 5.5292 -1.7247 -5.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0066 -1.4320 -3.9456 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7402 -1.8427 -2.8777 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9382 -2.5129 -3.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6862 -2.9306 -1.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2387 -2.6800 -0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0373 -2.0018 -0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2882 -1.5896 -1.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1134 -0.9324 -1.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7112 -0.7071 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 0.0285 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0421 -3.1287 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8571 -4.3556 0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3803 -4.2633 1.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8980 -3.1224 2.3749 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1848 -2.5188 1.6126 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2808 -5.2255 2.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6931 -6.3791 1.8531 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5391 -7.2714 2.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9705 -7.0317 3.7707 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5619 -5.8937 4.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7203 -4.9900 3.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0658 -5.4093 -0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9869 -5.3234 -1.2242 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2367 -6.4710 -0.4785 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4448 -7.5215 -1.4782 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5131 -7.6537 -1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8432 -8.8339 -0.9717 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5955 -9.2925 0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6928 -10.1223 0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3858 -10.5390 1.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9750 -10.1344 2.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8745 -9.3088 2.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1847 -8.8879 1.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7641 -7.1207 -2.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3500 -7.0608 -2.5918 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5040 -1.2504 -5.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6344 -2.8035 -5.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8480 -1.3433 -6.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2862 -2.7078 -4.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6189 -3.4516 -2.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6905 -1.8021 0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4678 -0.1105 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5989 -1.6640 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7587 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1654 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 1.9634 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3533 -6.5699 0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8617 -8.1618 1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6296 -7.7359 4.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9025 -5.7129 5.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4021 -4.1023 4.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5023 -6.5396 0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7950 -8.6785 -0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9187 -9.5927 -1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0111 -10.4420 -0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2454 -11.1843 1.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5137 -10.4636 3.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5534 -8.9930 3.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3247 -8.2432 1.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1289 -6.1429 -3.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9930 -7.8585 -3.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8530 -6.8119 -3.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 5 46 1 0 0 0 0 6 7 2 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 50 1 0 0 0 0 13 14 1 0 0 0 0 13 51 1 0 0 0 0 14 15 2 0 0 0 0 14 52 1 0 0 0 0 15 16 1 0 0 0 0 15 53 1 0 0 0 0 16 54 1 0 0 0 0 17 21 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 28 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 25 26 2 0 0 0 0 25 57 1 0 0 0 0 26 27 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 40 1 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 63 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 37 38 2 0 0 0 0 37 65 1 0 0 0 0 38 39 1 0 0 0 0 38 66 1 0 0 0 0 39 67 1 0 0 0 0 40 41 1 0 0 0 0 40 68 1 0 0 0 0 40 69 1 0 0 0 0 41 70 1 0 0 0 0 M END > ZINC00776392 $$$$ ZINC00776402 -OEChem-08230709453D 66 69 0 1 0 0 0 0 0999 V2000 2.0968 1.0281 3.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4008 1.7347 2.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0684 1.3103 2.5052 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1310 0.2233 2.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7845 1.8037 3.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7334 1.9182 1.2687 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6708 3.0052 1.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1401 1.5118 1.2213 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0399 2.2730 0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6837 3.2980 0.0165 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4484 1.8661 0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1321 1.0189 -0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3775 0.9517 -0.0798 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5788 1.5732 0.9336 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4810 2.1783 1.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3831 3.0041 2.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5312 3.2541 3.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3396 4.0191 4.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6073 4.4237 4.4653 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1896 3.5781 3.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5351 0.3804 -1.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5250 1.0306 -2.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9699 0.4360 -3.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4149 -0.8091 -3.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4238 -1.4634 -3.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9791 -0.8737 -2.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8584 -2.6844 -3.6253 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8957 -3.2972 -2.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2444 -4.6338 -3.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2314 -4.7211 -4.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5476 -5.9464 -4.9798 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8843 -7.0859 -4.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9012 -6.9993 -3.5966 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5811 -5.7733 -3.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8652 -1.3919 -5.0141 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8348 -0.6655 -5.6868 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1434 1.3305 3.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6079 1.3014 4.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0349 -0.0511 3.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8896 1.4614 1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4626 2.8139 2.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8311 1.5013 3.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3107 1.3706 4.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7219 2.8907 3.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0053 1.8021 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5445 1.7859 -0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4417 -0.3872 -0.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4240 0.6948 1.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5014 2.8433 3.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0614 4.3176 5.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2271 3.5153 2.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1766 2.0000 -2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1877 0.9411 -4.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7585 -1.3817 -1.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5533 -3.4389 -1.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7773 -2.6561 -2.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7528 -3.8315 -4.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3154 -6.0139 -5.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1339 -8.0437 -4.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3829 -7.8896 -3.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8130 -5.7057 -2.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4839 -1.2415 -6.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2290 0.2912 -6.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0054 -0.4922 -5.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 44 1 0 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 8 9 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 49 1 0 0 0 0 10 11 1 0 0 0 0 10 50 1 0 0 0 0 11 12 2 0 0 0 0 11 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 23 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 22 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 22 53 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 26 27 2 0 0 0 0 26 37 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 35 2 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 37 38 1 0 0 0 0 38 64 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 M END > ZINC00776402 $$$$ ZINC00776406 -OEChem-08230709453D 67 71 0 1 0 0 0 0 0999 V2000 -1.4784 2.3673 -6.9524 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1069 1.1387 -6.5816 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3835 0.9606 -5.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0559 1.9493 -4.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3347 1.7721 -3.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9468 0.5977 -2.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2714 -0.3992 -3.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9952 -0.2148 -4.8332 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3152 -1.1832 -5.7328 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9406 -2.3622 -5.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2188 -3.3148 -6.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4240 -3.2535 -7.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6771 -4.1239 -8.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7294 -5.0628 -8.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5265 -5.1278 -7.7583 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2711 -4.2537 -6.7183 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2467 0.4067 -1.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4477 0.8731 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1919 0.4136 1.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2603 -0.2121 0.5944 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2764 -0.2115 -0.6112 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8699 0.5847 2.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7291 0.0640 3.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3461 0.2678 4.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8250 1.1775 4.6716 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7351 1.2558 2.9441 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1873 1.6238 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2038 2.8406 0.0232 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 0.9658 0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2475 1.7155 -0.0006 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1346 2.6215 0.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3605 0.8501 0.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0658 0.5812 2.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5401 1.4419 3.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2657 1.1979 4.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5259 0.0874 4.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0561 -0.7761 3.7413 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3260 -0.5293 2.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6076 2.0922 -1.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8697 0.9056 -2.1909 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5215 2.4558 -6.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3141 2.3807 -8.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1201 3.2027 -6.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5820 2.8597 -4.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0783 2.5432 -2.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7416 -1.3118 -3.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2790 -2.8404 -4.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8779 -2.0941 -4.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1662 -2.5229 -6.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6168 -4.0729 -8.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9287 -5.7453 -9.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7861 -5.8614 -8.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3313 -4.3045 -6.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6376 -0.4694 3.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8429 -0.0415 5.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9744 1.7182 2.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4140 -0.0948 0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3129 1.3729 0.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1218 2.3071 2.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6331 1.8724 5.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3153 -0.1056 5.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4784 -1.6439 4.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9593 -1.2042 1.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7767 2.6331 -1.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4953 2.7249 -1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1051 1.0690 -3.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 44 1 0 0 0 0 5 6 1 0 0 0 0 5 45 1 0 0 0 0 6 7 2 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 49 1 0 0 0 0 13 14 1 0 0 0 0 13 50 1 0 0 0 0 14 15 2 0 0 0 0 14 51 1 0 0 0 0 15 16 1 0 0 0 0 15 52 1 0 0 0 0 16 53 1 0 0 0 0 17 21 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 22 26 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 26 56 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 39 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 36 37 2 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 37 63 1 0 0 0 0 38 64 1 0 0 0 0 39 40 1 0 0 0 0 39 65 1 0 0 0 0 39 66 1 0 0 0 0 40 67 1 0 0 0 0 M END > ZINC00776406 $$$$ ZINC00776409 -OEChem-08230709453D 60 63 0 1 0 0 0 0 0999 V2000 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7288 1.5792 1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1642 1.0497 1.2777 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1517 -0.0361 1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8412 1.4380 2.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1729 0.8307 2.6556 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9581 1.0367 3.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5609 1.7272 4.6515 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2917 0.4286 3.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5802 0.9782 3.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4701 0.0594 3.6055 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9896 -0.9116 4.1346 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6615 -0.8214 4.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7753 -1.8292 4.9081 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2876 -3.0818 5.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3959 -3.9418 5.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8521 -3.0665 5.7846 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4178 -1.6145 5.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8158 2.2907 2.6785 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0640 3.4017 3.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2837 4.6227 2.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2527 4.7485 1.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0068 3.6420 1.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7857 2.4146 1.6847 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9561 3.7673 0.1214 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6917 2.5912 -0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6906 2.9205 -1.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9655 3.3322 -0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8802 3.6393 -1.9504 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5233 3.5243 -3.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2502 3.1072 -3.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3337 2.8055 -2.6315 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4662 5.9533 0.8786 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6569 7.0454 1.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8891 1.6157 0.1839 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 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 -0.2017 1.2182 2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7436 2.6691 1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2402 1.0819 3.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9336 2.5227 2.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4896 0.2804 1.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3390 -3.3224 5.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5746 -4.9212 6.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8461 -0.7498 4.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3090 3.3062 3.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7005 5.4824 2.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3664 1.5547 1.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0051 1.8258 -0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2169 2.2214 0.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2458 3.4177 0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8748 3.9655 -1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2391 3.7607 -4.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9714 3.0174 -4.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3390 2.4797 -2.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9289 7.9452 0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8179 7.2098 2.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6066 6.8140 1.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9410 2.5811 0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 35 1 0 0 0 0 5 6 1 0 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 13 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 18 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 18 46 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 22 23 2 0 0 0 0 22 33 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 31 2 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 M END > ZINC00776409 $$$$ ZINC00776421 -OEChem-08230709453D 66 69 0 1 0 0 0 0 0999 V2000 -4.2140 6.1482 -3.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1084 5.4382 -2.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9018 4.4976 -2.4337 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9819 3.8139 -3.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6167 5.3180 -2.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8679 3.6961 -1.1308 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7879 4.3798 -0.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1530 2.8757 -1.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3174 2.0637 -2.1675 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7126 2.7954 -1.1415 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1753 2.3747 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6499 2.7431 1.0790 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0179 1.4725 0.0101 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 1.2692 -0.3329 -0.0118 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0005 0.6257 -0.0137 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3435 1.7954 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9348 3.1444 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3642 3.4882 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4217 4.8289 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1740 5.3230 0.0102 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2703 4.3362 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1643 -0.9192 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3173 -0.5761 0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4024 -1.4281 0.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3492 -2.6271 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1999 -2.9751 -0.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1119 -2.1215 -0.6961 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1499 -4.1510 -1.3649 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9398 -4.4433 -2.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -5.7768 -2.7566 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6901 -6.9336 -2.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8135 -8.1573 -2.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3053 -8.2230 -4.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6787 -7.0656 -4.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5607 -5.8425 -4.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4205 -3.4636 0.0293 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5663 -3.0441 0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3061 6.7240 -3.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3376 5.4082 -4.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0736 6.8184 -3.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0163 4.8625 -2.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9849 6.1783 -1.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5366 6.0016 -1.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7571 4.6478 -2.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6408 5.8889 -3.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0909 2.2380 -0.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0053 3.5482 -0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1138 1.5153 -2.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3343 2.5018 -1.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1979 2.8017 -0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3278 5.4167 -0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1976 4.4617 0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3613 0.3571 1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2947 -1.1611 1.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2217 -2.3879 -1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7533 -3.6668 -2.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1100 -4.4784 -1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3017 -6.8818 -1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5221 -9.0616 -2.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3982 -9.1787 -4.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0630 -7.1170 -5.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8525 -4.9383 -4.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2916 -2.9112 1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9345 -2.1001 0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3469 -3.8010 0.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 44 1 0 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 8 9 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 49 1 0 0 0 0 10 11 1 0 0 0 0 10 50 1 0 0 0 0 11 12 2 0 0 0 0 11 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 23 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 22 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 22 53 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 26 27 2 0 0 0 0 26 37 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 35 2 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 37 38 1 0 0 0 0 38 64 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 M END > ZINC00776421 $$$$ ZINC00776425 -OEChem-08230709453D 67 71 0 1 0 0 0 0 0999 V2000 5.5292 -1.7247 -5.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0066 -1.4320 -3.9456 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7402 -1.8427 -2.8777 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9382 -2.5129 -3.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6860 -2.9310 -1.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2387 -2.6800 -0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0373 -2.0018 -0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2882 -1.5896 -1.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1134 -0.9324 -1.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7112 -0.7071 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 0.0285 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0421 -3.1287 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8566 -4.3558 0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3811 -4.2625 1.8625 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8984 -3.1206 2.3754 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1851 -2.5184 1.6124 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2796 -5.2226 2.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8376 -5.1256 3.8831 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5918 -6.2228 4.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5496 -6.9620 2.9323 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7727 -6.3848 2.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0635 -5.4093 -0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9839 -5.3244 -1.2234 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2340 -6.4707 -0.4743 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4405 -7.5223 -1.4732 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5086 -7.6551 -1.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8390 -8.8340 -0.9645 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5926 -9.2916 0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6895 -10.1219 0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3836 -10.5377 1.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9745 -10.1316 2.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8745 -9.3056 2.6353 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1835 -8.8855 1.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7584 -7.1226 -2.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3445 -7.0620 -2.5846 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8480 -1.3433 -6.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5040 -1.2504 -5.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6344 -2.8035 -5.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2863 -2.7075 -4.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6184 -3.4527 -2.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6903 -1.8024 0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4678 -0.1105 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5989 -1.6640 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7587 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1654 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 1.9634 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6724 -4.3341 4.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1478 -6.4692 4.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5707 -6.7724 1.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5003 -6.5384 0.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7912 -8.6779 -0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9133 -9.5936 -1.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0064 -10.4427 -0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2429 -11.1834 1.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5142 -10.4601 3.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5546 -8.9886 3.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3238 -8.2404 1.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1231 -6.1453 -3.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9861 -7.8613 -3.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8466 -6.8137 -3.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 44 1 0 0 0 0 5 6 1 0 0 0 0 5 45 1 0 0 0 0 6 7 2 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 49 1 0 0 0 0 13 14 1 0 0 0 0 13 50 1 0 0 0 0 14 15 2 0 0 0 0 14 51 1 0 0 0 0 15 16 1 0 0 0 0 15 52 1 0 0 0 0 16 53 1 0 0 0 0 17 21 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 22 26 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 26 56 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 39 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 36 37 2 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 37 63 1 0 0 0 0 38 64 1 0 0 0 0 39 40 1 0 0 0 0 39 65 1 0 0 0 0 39 66 1 0 0 0 0 40 67 1 0 0 0 0 M END > ZINC00776425 $$$$ ZINC00776443 -OEChem-08230709453D 66 69 0 0 0 0 0 0 0999 V2000 7.4490 -9.2047 0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3509 -8.6048 -1.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9677 -7.9798 -1.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4250 -7.5286 -1.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2228 -6.4742 -0.4684 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0558 -5.4155 -0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9757 -5.3353 -1.2212 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8530 -4.3578 0.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0423 -3.1282 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1800 -2.5212 1.6147 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8975 -3.1219 2.3752 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3802 -4.2627 1.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2806 -5.2248 2.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6938 -6.3781 1.8537 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5401 -7.2701 2.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9706 -7.0305 3.7718 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5608 -5.8931 4.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7193 -4.9895 3.8304 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2387 -2.6800 -0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6862 -2.9306 -1.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9384 -2.5125 -3.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7402 -1.8427 -2.8777 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2882 -1.5896 -1.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0373 -2.0018 -0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1134 -0.9324 -1.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7112 -0.7071 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 0.0285 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0063 -1.4324 -3.9456 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5290 -1.7250 -5.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5621 -9.7059 -2.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5589 -10.7110 -2.1757 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2985 -8.4202 0.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6838 -9.9714 0.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4344 -9.6499 0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8978 -7.5524 -2.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2025 -8.7464 -1.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8172 -7.1953 -0.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3551 -7.1012 -2.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4104 -7.9739 -1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4894 -6.5381 0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3549 -6.5685 0.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8639 -8.1598 1.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6299 -7.7345 4.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9005 -5.7127 5.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4005 -4.1021 4.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6188 -3.4519 -2.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2867 -2.7067 -4.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6905 -1.8021 0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4678 -0.1105 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5989 -1.6640 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7587 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1654 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 1.9634 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5036 -1.2505 -5.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6346 -2.8039 -5.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8476 -1.3440 -6.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4922 -9.2785 -3.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5475 -10.1512 -2.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6314 -11.4424 -2.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 35 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 6 1 0 0 0 0 5 45 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 19 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 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 17 2 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 22 23 2 0 0 0 0 22 33 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 30 31 2 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 33 34 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 35 36 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 M END > ZINC00776443 $$$$ ZINC00786927 -OEChem-08230709453D 61 64 0 0 0 0 0 0 0999 V2000 0.0324 -0.5253 1.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0017 -0.0032 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0179 1.4616 0.0449 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1188 2.2726 0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6933 3.5041 0.0736 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5915 3.5271 0.0519 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0593 2.3006 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7560 1.8267 0.0003 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5383 3.4590 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0364 3.2981 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5270 2.1890 -0.0444 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8311 4.3866 -0.0305 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2177 4.2397 0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7609 3.1094 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1319 2.9660 0.7431 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9710 3.9461 0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4449 5.0756 -0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0642 5.2294 -0.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4938 6.4386 -1.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5218 6.3121 -2.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9915 7.4410 -2.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4300 8.6959 -2.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3978 8.8273 -1.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9318 7.7056 -0.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5577 1.8248 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0086 1.6674 1.4615 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3193 1.2563 1.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1947 1.0029 0.6805 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4865 0.5917 0.9446 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9130 0.4432 2.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0409 0.7012 3.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7471 1.1070 3.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1870 0.0441 2.5153 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0310 -0.2041 1.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9259 -0.1543 1.9724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8537 -0.1783 2.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -1.6151 1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8918 -0.3742 -0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8878 -0.3502 -0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 4.0164 -0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2473 4.0009 0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4405 5.2720 -0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1113 2.3412 1.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5511 2.0847 1.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0418 3.8263 0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1033 5.8377 -0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1817 5.3327 -2.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2356 7.3444 -3.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0149 9.5765 -2.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7365 9.8095 -1.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6874 7.8093 0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1747 2.5711 -0.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6460 0.8716 -0.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3985 1.8481 2.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8643 1.1235 -0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1661 0.3903 0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3737 0.5850 4.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0681 1.3078 3.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0167 -0.5148 1.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1240 0.7064 0.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5958 -0.9933 0.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 42 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 17 2 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 22 23 2 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 M END > ZINC00786927 $$$$ ZINC00787688 -OEChem-08230709453D 61 64 0 0 0 0 0 0 0999 V2000 2.2232 -3.0666 1.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4429 -2.0782 0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2498 -1.5680 1.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4675 -0.6617 0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0106 -0.2627 -0.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2068 -0.7813 -1.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9218 -1.6832 -0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 0.6533 -1.6427 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7249 2.2558 -1.2252 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4991 2.9262 -2.2103 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0395 2.3123 0.1594 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9255 2.8501 -1.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8179 2.7137 -0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1140 3.1761 -0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5149 3.7834 -1.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6211 3.9241 -2.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3263 3.4578 -2.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9264 4.2917 -1.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9944 5.7229 -1.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7847 6.7533 -2.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8432 8.0661 -1.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1193 8.3487 -0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3341 7.3185 0.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2719 6.0056 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1981 10.0222 0.0751 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5306 10.8018 -0.9077 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8082 10.0224 1.4416 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7905 10.4751 0.0372 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4766 10.5145 -1.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4088 9.5309 -1.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0820 9.5702 -2.6895 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8366 10.5930 -3.5873 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9130 11.5766 -3.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2325 11.5404 -2.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5768 10.6355 -4.8992 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9022 -4.0791 1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2866 -2.9607 1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0452 -2.8749 2.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1216 -1.8788 2.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3991 -0.2633 0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 -0.4765 -2.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8540 -2.0836 -0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2076 0.3509 -2.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5035 2.2429 0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8124 3.0658 0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9343 4.3985 -3.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6279 3.5681 -3.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5955 3.6800 -1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2292 4.2357 -2.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5723 6.5325 -3.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6756 8.8710 -2.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5503 7.5393 1.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4397 5.2007 0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2468 10.7131 0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6042 8.7343 -0.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8039 8.8036 -2.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7240 12.3742 -3.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5112 12.3087 -1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4969 11.2074 -4.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8187 9.6200 -5.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9504 11.1097 -5.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 40 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 41 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 43 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 45 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 M END > ZINC00787688 $$$$ ZINC00799076 -OEChem-08230709453D 59 62 0 0 0 0 0 0 0999 V2000 8.1801 6.0907 6.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1763 6.0592 5.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7092 5.2808 4.4320 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9366 5.1514 3.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3930 4.4093 2.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6083 4.2777 1.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3638 4.8882 1.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9100 5.6355 2.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6922 5.7618 3.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5913 4.7587 -0.0537 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4332 5.4671 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4702 6.8521 -0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2872 7.5755 -0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0675 6.9124 -0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0318 5.5279 -0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2144 4.8055 -0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1619 4.8787 -0.1573 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8411 4.7796 -1.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3623 5.4162 -2.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0547 5.3143 -3.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2244 4.5790 -3.7174 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7064 3.9482 -2.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0145 4.0422 -1.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9847 3.1529 -2.6535 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3239 8.9726 -0.3035 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3668 9.7017 0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5338 9.1538 0.9946 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3315 11.1976 0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2061 11.7535 0.8802 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2603 12.7228 1.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9544 12.9336 2.2479 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8070 12.1216 1.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1445 11.3837 0.7726 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2683 12.0680 1.8541 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.7837 12.8088 2.6720 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9553 11.2830 1.2253 O 0 5 0 0 0 0 0 0 0 0 0 0 9.1141 6.5359 6.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7736 6.6844 7.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3676 5.0744 7.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9888 7.0755 5.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2423 5.6140 5.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3619 3.9341 2.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9635 3.6994 0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9432 6.1147 2.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3369 6.3395 4.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4193 7.3674 -0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1467 7.4748 -0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1860 3.7273 -0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5508 5.9911 -2.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6826 5.8095 -4.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7648 4.5011 -4.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3892 3.5459 -0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7559 2.1187 -2.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4841 3.1845 -1.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6385 3.5804 -3.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0382 9.4165 -0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2632 11.6293 0.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2117 11.4342 -0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1510 13.2380 2.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 45 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 46 1 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 14 15 2 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 21 22 2 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 33 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 M CHG 2 34 1 36 -1 M END > ZINC00799076 $$$$ ZINC00800237 -OEChem-08230709453D 67 70 0 0 0 0 0 0 0999 V2000 1.7338 -8.3496 -1.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8080 -6.8264 -1.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6660 -6.2410 -1.0236 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5773 -4.8844 -1.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5057 -4.2510 -0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5964 -2.8732 -0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3970 -2.1218 -1.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 -2.7567 -1.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5702 -4.1342 -1.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3057 -0.7239 -1.1097 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2290 -0.0670 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7099 -0.6886 0.8625 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2294 1.4398 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8621 1.9081 1.1985 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1177 2.1587 1.3444 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3087 2.5526 2.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1079 2.5369 3.1844 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 2.1390 2.3072 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5999 2.9431 3.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7729 2.9082 2.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9717 3.2724 3.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0140 3.6728 4.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8573 3.7115 5.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6457 3.3426 4.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4760 3.3751 5.3081 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3877 4.1975 6.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2849 4.9826 6.6097 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2000 4.1448 7.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1706 3.2404 6.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9372 3.1993 7.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0246 4.0450 8.8966 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0057 4.9405 9.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1054 4.9951 8.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2354 3.9909 9.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8010 3.6375 11.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2048 2.9260 9.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9295 5.3544 9.7945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7164 -8.6277 -0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8271 -8.7100 -2.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6049 -8.7961 -2.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8254 -6.5483 -2.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7148 -6.4660 -1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2784 -4.8356 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4396 -2.3803 -0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2489 -2.1730 -2.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4133 -4.6279 -2.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6273 -0.2288 -1.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7970 1.8042 -0.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7853 1.8169 -0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7445 2.5960 1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8807 3.2445 2.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9558 3.9566 4.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8966 4.0245 6.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7271 2.8057 5.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2397 2.5766 6.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 2.5027 7.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0802 5.5978 10.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9000 5.6945 8.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3065 2.6661 11.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6767 3.5983 11.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1104 4.3961 11.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5143 3.1778 8.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0805 2.8868 9.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7103 1.9546 9.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2388 6.1131 10.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8052 5.3153 10.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2389 5.6062 8.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 10 11 1 0 0 0 0 10 47 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 18 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 19 1 0 0 0 0 17 18 2 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 22 23 2 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 M END > ZINC00800237 $$$$ ZINC00826906 -OEChem-08230709453D 67 70 0 0 0 0 0 0 0999 V2000 1.8526 5.5148 4.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7053 4.5182 2.9881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1570 3.2221 3.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0219 2.3079 2.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4342 2.6897 0.9323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9868 3.9871 0.7668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1180 4.9001 1.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2619 1.5245 -0.3781 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2564 0.5308 -0.1714 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1743 2.2760 -1.5809 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2024 0.7771 -0.1793 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3794 1.5287 -0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4887 2.6219 -1.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6539 3.3625 -1.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7113 3.0172 -0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6058 1.9299 0.5903 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4451 1.1815 0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3331 -0.0069 1.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9816 3.8276 -0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9210 3.2527 -1.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8791 3.7099 -2.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7347 3.1814 -3.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6463 2.1976 -3.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6896 1.7448 -1.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8268 2.2735 -0.9506 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6764 0.6775 -1.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5177 1.6655 -4.1562 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0097 1.4592 -5.7188 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.0588 0.7865 -6.4015 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5022 2.7146 -6.1500 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6415 0.3496 -5.6797 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3562 0.8414 -5.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2832 -0.0294 -5.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4947 -1.3914 -5.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7796 -1.8829 -5.7544 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8530 -1.0124 -5.7852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3245 -2.3404 -5.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8086 6.0298 4.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0418 6.2415 4.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8140 4.9940 5.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6159 2.9237 4.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3752 1.2954 2.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5316 4.2866 -0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7647 5.9127 1.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2430 -0.1833 -0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6635 2.8919 -1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7397 4.2122 -1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4336 1.6627 1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9345 0.3148 2.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3191 -0.4486 1.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6648 -0.7463 1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4545 3.7966 0.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7479 4.8604 -0.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1735 4.4781 -2.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6987 3.5360 -4.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8599 1.9218 0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6065 1.1449 -1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8735 0.0288 -2.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2631 0.0869 -0.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4203 1.4168 -3.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1906 1.9058 -5.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2794 0.3546 -5.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9448 -2.9470 -5.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8568 -1.3964 -5.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9599 -2.5036 -6.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5275 -1.9131 -4.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6400 -3.2911 -5.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 27 60 1 0 0 0 0 28 29 2 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 34 35 2 0 0 0 0 34 37 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 M END > ZINC00826906 $$$$ ZINC00844045 -OEChem-08230709453D 60 63 0 0 0 0 0 0 0999 V2000 -14.3434 -0.4224 -2.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0853 0.5582 -1.0550 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8085 1.0085 -0.9458 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4897 1.9619 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1950 2.4211 0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2044 1.9273 -0.7234 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5293 0.9738 -1.6887 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8248 0.5148 -1.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8125 2.4186 -0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5358 3.7849 -0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2158 4.2095 -0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2179 3.3365 -0.3787 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4255 2.0308 -0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7299 1.5163 -0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9558 0.1025 -0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1349 -1.0191 -0.5705 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0570 0.9261 -0.3042 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6998 2.1176 -0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3904 1.3788 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3762 0.1661 -0.0877 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2351 2.0657 0.0191 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0164 1.3874 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0757 0.1451 -0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2770 -0.5259 -0.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4103 0.0421 -0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3174 1.2931 0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1093 1.9600 0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 3.1749 1.1975 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2067 3.7008 1.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6929 -0.6724 -0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7717 -1.7561 -0.6207 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9181 5.6614 -0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9541 6.5904 -0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6714 7.9406 -0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3620 8.3730 -0.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3294 7.4558 -0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6004 6.1031 -0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0925 -0.0132 -3.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7361 -1.3073 -1.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3986 -0.6948 -2.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2570 2.3437 0.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9478 3.1625 0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7658 0.5928 -2.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0762 -0.2263 -2.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3377 4.5058 -0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8379 2.7377 0.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6914 2.7494 -1.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2511 3.0317 0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7975 -0.2940 -1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3457 -1.4904 -1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1890 1.7351 1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9934 4.6722 2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5633 3.0176 2.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9720 3.8137 1.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5662 -0.2331 0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9763 6.2540 -0.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4735 8.6611 -0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1451 9.4307 -0.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3091 7.7992 -0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7935 5.3880 -0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 42 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 44 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 15 16 3 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 25 26 2 0 0 0 0 25 30 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 31 2 0 0 0 0 30 55 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 56 1 0 0 0 0 34 35 1 0 0 0 0 34 57 1 0 0 0 0 35 36 2 0 0 0 0 35 58 1 0 0 0 0 36 37 1 0 0 0 0 36 59 1 0 0 0 0 37 60 1 0 0 0 0 M END > ZINC00844045 $$$$ ZINC00846625 -OEChem-08230709453D 65 67 0 0 0 0 0 0 0999 V2000 3.0146 -0.1487 -7.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4813 -1.3761 -6.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6155 -2.3830 -6.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3648 -2.0233 -7.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9301 -0.9495 -5.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1088 0.3313 -5.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2185 0.2143 -6.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0520 1.5252 -5.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2476 0.5322 -3.9723 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5869 1.6315 -3.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3773 1.8178 -2.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3332 0.9009 -1.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4908 -0.1983 -1.8148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2930 -0.3834 -2.9372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1098 1.0820 -0.6317 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0128 0.0979 0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9391 0.4630 1.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6158 1.4671 1.4608 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0156 -0.3263 2.6210 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9537 -0.0487 3.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6461 -0.2985 4.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5722 -0.0180 5.9379 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8085 0.5007 5.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 0.7448 4.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1964 0.4719 3.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9896 0.8509 6.8594 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.2562 1.0461 8.0607 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8650 1.8383 6.3323 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8957 -0.5183 7.0752 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3022 -1.6727 7.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0437 -1.8784 7.8999 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6417 -3.0508 8.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5503 -4.0499 8.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0225 -3.2215 7.8738 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7785 0.3384 -6.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4481 -0.4586 -8.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1971 0.5486 -7.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2356 -3.2574 -5.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0082 -2.6869 -7.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4109 -1.9219 -5.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6335 -1.2651 -7.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7881 -2.4696 -8.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8775 -2.7963 -6.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7575 -0.7670 -4.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2953 -1.7406 -4.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3993 1.1078 -6.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8428 0.1141 -7.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4222 -0.6625 -6.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7905 1.5154 -4.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5596 1.4603 -6.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4779 2.4506 -5.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6211 2.3449 -4.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0292 2.6765 -2.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4514 -0.9112 -1.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9452 -1.2417 -3.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2939 -0.8765 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9877 0.0575 0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4203 -1.0867 2.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6823 -0.7078 5.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3318 -0.2075 6.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0868 1.1496 4.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4402 0.6634 2.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8419 -0.5124 6.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6108 -3.2110 8.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4207 -5.0669 8.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 4 41 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 5 45 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 46 1 0 0 0 0 7 47 1 0 0 0 0 7 48 1 0 0 0 0 8 49 1 0 0 0 0 8 50 1 0 0 0 0 8 51 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 52 1 0 0 0 0 11 12 1 0 0 0 0 11 53 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 54 1 0 0 0 0 14 55 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 58 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 59 1 0 0 0 0 22 23 1 0 0 0 0 22 60 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 26 27 2 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 63 1 0 0 0 0 30 34 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 64 1 0 0 0 0 33 34 1 0 0 0 0 33 65 1 0 0 0 0 M END > ZINC00846625 $$$$ ZINC00846684 -OEChem-08230709453D 71 74 0 1 0 0 0 0 0999 V2000 -2.5896 3.8224 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2704 3.0941 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1571 1.8636 -0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0493 1.1917 -0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1522 1.7574 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0364 2.9951 0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1745 3.6597 0.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2304 3.6123 1.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3772 1.0814 0.0363 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4040 -0.2640 0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3673 -0.8933 0.0898 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7218 -0.9865 0.2223 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3352 -0.7592 -0.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4481 -0.5311 1.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8169 -1.1597 1.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9938 -2.3817 2.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2465 -2.9627 2.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3297 -2.3136 1.6254 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1506 -1.0848 1.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8949 -0.5107 0.9642 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5640 -2.8806 1.6682 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4831 -2.4304 0.2884 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4421 -3.2908 -0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5053 -2.8686 -0.5193 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2017 -4.7446 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9517 -5.2332 0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7334 -6.5924 0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7485 -7.4792 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9886 -7.0116 -0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2255 -5.6450 -0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4739 -5.1711 -0.7644 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5899 -5.8389 -0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5034 -6.8944 0.1864 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9169 -5.2891 -0.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0185 -4.0790 -1.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2587 -3.5669 -1.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4085 -4.2575 -1.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3118 -5.4638 -0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0754 -5.9800 -0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6289 -3.7523 -1.6966 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6559 -2.5086 -2.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 4.4616 -0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4042 3.0985 -0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6733 4.4340 0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0139 1.4263 -1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1362 0.2294 -1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2652 4.6224 1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7801 4.2250 0.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8939 4.2348 2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8807 2.8236 1.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2072 1.5810 -0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5469 0.5544 1.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8768 -0.8374 2.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1510 -2.8846 2.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3833 -3.9194 2.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9922 -0.5776 0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7549 0.4457 0.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0826 -2.6356 2.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6349 -2.7672 0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1570 -4.5464 0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7663 -6.9685 0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5679 -8.5428 0.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7744 -7.7091 -0.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5406 -4.3602 -1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1255 -3.5442 -1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3381 -2.6296 -2.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2076 -5.9971 -0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0011 -6.9174 0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6901 -2.2188 -2.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1325 -2.6170 -3.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1658 -1.7415 -1.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 46 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 47 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 8 50 1 0 0 0 0 9 10 1 0 0 0 0 9 51 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 14 15 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 54 1 0 0 0 0 17 18 1 0 0 0 0 17 55 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 22 23 1 0 0 0 0 22 59 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 60 1 0 0 0 0 27 28 1 0 0 0 0 27 61 1 0 0 0 0 28 29 2 0 0 0 0 28 62 1 0 0 0 0 29 30 1 0 0 0 0 29 63 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 64 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 65 1 0 0 0 0 36 37 1 0 0 0 0 36 66 1 0 0 0 0 37 38 2 0 0 0 0 37 40 1 0 0 0 0 38 39 1 0 0 0 0 38 67 1 0 0 0 0 39 68 1 0 0 0 0 40 41 1 0 0 0 0 41 69 1 0 0 0 0 41 70 1 0 0 0 0 41 71 1 0 0 0 0 M END > ZINC00846684 $$$$ ZINC00851469 -OEChem-08230709453D 67 71 0 0 0 0 0 0 0999 V2000 -4.2699 0.5124 -10.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9257 1.0582 -9.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0719 0.5186 -8.7551 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5666 2.1460 -8.9550 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3183 2.5948 -7.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3371 3.1823 -6.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0929 3.6201 -5.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8273 3.4823 -5.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8076 2.9003 -5.8142 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0517 2.4577 -7.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5861 3.9184 -3.8101 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7259 5.2402 -3.5563 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2224 6.0457 -4.4872 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3596 7.3443 -4.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9995 7.8351 -3.0557 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5032 7.0282 -2.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3715 5.7302 -2.3739 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1366 7.5275 -0.9227 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1404 8.8779 -0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3406 9.5737 -0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3455 10.9444 -0.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1479 11.6278 -0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9466 10.9314 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9435 9.5601 -0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1518 13.0190 -0.2782 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1328 13.7572 -0.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1732 13.2111 -1.2635 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1858 15.2609 -0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8773 8.1844 -5.2070 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8760 9.5691 -5.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7045 10.1337 -4.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6976 11.5003 -3.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8740 12.3075 -4.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0518 11.7491 -5.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0504 10.3827 -5.7714 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4023 7.6494 -6.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5950 6.8944 -7.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1174 6.3641 -8.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4401 6.5923 -8.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 7.3480 -7.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7303 7.8770 -6.7258 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5797 0.9187 -11.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1896 -0.5746 -10.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2894 0.7982 -11.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1968 2.6204 -9.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3213 3.2933 -7.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8862 4.0736 -5.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8225 2.7936 -5.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2578 2.0046 -7.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2717 9.0425 -0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2802 11.4855 -0.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0149 11.4623 -0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0093 9.0183 -0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8878 13.4512 0.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0728 15.5628 -0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2947 15.6280 -0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2280 15.6796 -1.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3509 9.5043 -3.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3388 11.9396 -3.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8733 13.3763 -4.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4098 12.3822 -6.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4082 9.9472 -6.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5607 6.7193 -6.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4912 5.7738 -9.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8452 6.1797 -9.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2778 7.5243 -8.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3595 8.4674 -6.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 45 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 47 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 48 1 0 0 0 0 10 49 1 0 0 0 0 11 12 1 0 0 0 0 12 17 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 29 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 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 50 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 36 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 33 34 2 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 35 62 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 63 1 0 0 0 0 38 39 1 0 0 0 0 38 64 1 0 0 0 0 39 40 2 0 0 0 0 39 65 1 0 0 0 0 40 41 1 0 0 0 0 40 66 1 0 0 0 0 41 67 1 0 0 0 0 M END > ZINC00851469 $$$$ ZINC00853141 -OEChem-08230709453D 65 68 0 1 0 0 0 0 0999 V2000 5.7438 -3.6009 -4.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5073 -3.3542 -3.6786 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3197 -4.0430 -2.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1906 -3.8152 -1.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2371 -2.9009 -2.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4286 -2.2110 -3.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5631 -2.4395 -4.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7718 -1.6914 -5.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0913 -2.6719 -1.3977 N 0 0 3 0 0 0 0 0 0 0 0 0 1.2159 -2.2372 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3958 -0.7417 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2993 0.0781 0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4570 1.4479 0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7264 2.0066 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8282 1.1737 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6566 -0.1945 -0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9028 3.4732 0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9411 4.1961 0.3459 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1296 4.0094 0.0152 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2968 5.3997 0.0575 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4786 5.9162 -0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6545 7.3788 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9181 7.9384 -0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0314 9.3373 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2778 9.9702 -0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3590 11.3264 -0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2149 12.1045 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9801 11.5159 0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8654 10.1177 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6748 9.5239 0.2007 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5440 8.2218 0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9680 7.5190 0.3409 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3239 13.4574 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6315 14.0095 -0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4080 -2.8919 -2.0655 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2013 -3.8173 -3.1238 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2488 -3.2218 -0.9685 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8628 -1.2684 -2.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5317 -2.9154 -4.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0779 -4.6284 -4.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 -3.4374 -5.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0593 -4.7565 -2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0468 -4.3501 -0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6915 -1.4964 -3.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3118 -0.7658 -5.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3500 -2.3083 -6.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8046 -1.4590 -5.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0798 -2.7211 0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3146 -2.5116 0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6822 -0.3554 0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4003 2.0868 0.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8129 1.5995 -0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5082 -0.8400 -0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8967 3.4327 -0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3328 5.2741 -0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7862 7.3156 -0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1684 9.3804 -0.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3182 11.8085 -0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1037 12.1269 0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2867 13.6339 0.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0278 13.7192 -1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5773 15.0964 -0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0618 -0.9031 -3.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7813 -1.3589 -3.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0186 -0.5678 -1.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 50 1 0 0 0 0 13 14 1 0 0 0 0 13 51 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 52 1 0 0 0 0 16 53 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 54 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 55 1 0 0 0 0 22 31 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 56 1 0 0 0 0 24 29 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 57 1 0 0 0 0 26 27 1 0 0 0 0 26 58 1 0 0 0 0 27 28 2 0 0 0 0 27 33 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 35 36 2 0 0 0 0 35 37 2 0 0 0 0 35 38 1 0 0 0 0 38 63 1 0 0 0 0 38 64 1 0 0 0 0 38 65 1 0 0 0 0 M END > ZINC00853141 $$$$ ZINC00856433 -OEChem-08230709453D 64 67 0 0 0 0 0 0 0999 V2000 1.7315 5.5401 4.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6622 4.5753 3.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1951 3.3060 3.6104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1314 2.4210 2.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5341 2.8050 1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0055 4.0758 1.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0653 4.9594 2.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4530 1.6769 0.0132 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5074 0.7428 0.2002 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3309 2.4622 -1.1648 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0380 0.8304 0.1664 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1843 1.5050 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3520 2.6186 -0.6647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5598 3.2827 -0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6098 2.8441 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4377 1.7308 0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2298 1.0658 0.9541 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0431 -0.1379 1.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9084 3.5608 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9586 3.1219 0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1644 3.7897 0.8909 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3336 4.9005 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2879 5.3400 -0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0786 4.6776 -0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4740 6.5449 -1.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5556 5.5757 0.0569 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.4388 5.7206 1.4502 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.5439 6.5601 1.1450 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6001 4.4068 1.9673 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4438 6.5992 2.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6040 5.9085 3.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8201 6.5981 4.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8831 7.9778 4.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7264 8.6681 3.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5071 7.9788 2.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0320 8.7292 5.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6532 6.1184 4.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8760 6.2144 4.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7156 4.9852 5.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6614 3.0059 4.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5481 1.4295 2.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5428 4.3773 0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6487 5.9509 2.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0581 -0.1346 0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5368 2.9608 -1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 4.1453 -1.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2499 1.3891 1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6710 0.1823 2.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9981 -0.6481 1.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3252 -0.8187 1.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8274 2.2595 1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9781 3.4501 1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2652 5.0217 -1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1912 7.4447 -1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8463 6.4452 -2.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5190 6.6162 -1.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8872 5.9599 -0.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5578 4.8304 3.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1610 6.0587 5.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7756 9.7460 3.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1662 8.5182 2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5805 8.8466 6.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1132 8.1728 5.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7867 9.7118 5.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 43 1 0 0 0 0 8 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 44 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 45 1 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 27 28 2 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 33 34 2 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 M END > ZINC00856433 $$$$ ZINC00863861 -OEChem-08230709453D 61 64 0 0 0 0 0 0 0999 V2000 1.9635 0.3371 -8.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7600 -0.0191 -7.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2956 0.8697 -7.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4003 0.5498 -6.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4494 -0.6714 -5.9247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3829 -1.5654 -6.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7156 -1.2334 -6.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6274 -1.0184 -5.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9761 -2.2206 -4.7061 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0525 -2.1585 -4.0071 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4595 -0.9122 -3.9124 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5638 -0.1407 -4.6010 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5942 1.2511 -4.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5770 2.0360 -4.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6066 3.4065 -4.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6543 3.9982 -5.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6718 3.2196 -5.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6446 1.8480 -5.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8871 -0.3410 -3.0521 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.5212 -1.9129 -2.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7784 -1.6639 -1.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2038 -0.5345 -1.5006 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4300 -2.6958 -1.0525 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5988 -2.4643 -0.3154 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.1578 -3.4370 0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3470 -4.5811 0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9715 -5.7556 1.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2080 -6.8291 1.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8197 -6.7363 1.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1950 -5.5660 1.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9529 -4.4910 0.8029 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8378 -5.4788 1.2418 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2632 -4.2480 0.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0716 -7.7919 2.0707 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8150 -7.9745 2.0525 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2433 -8.0007 2.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6954 0.8543 -7.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4077 -0.5726 -8.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6579 0.9872 -9.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2547 1.8159 -7.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2234 1.2447 -6.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4161 -2.5134 -5.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5431 -1.9225 -6.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7610 1.5748 -3.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8129 4.0171 -4.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6777 5.0705 -5.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4888 3.6846 -6.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4394 1.2404 -5.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7435 -2.5785 -3.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7715 -2.3740 -1.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0898 -3.5988 -1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2168 -3.4082 0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0492 -5.8266 1.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4675 -3.5830 0.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6140 -3.4338 1.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1767 -4.3121 0.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5605 -4.0592 -0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8813 -7.7867 3.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5979 -8.9692 2.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6373 -7.2135 2.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5843 -7.8393 0.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 43 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 16 17 2 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 25 2 3 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 35 1 0 0 0 0 29 30 2 0 0 0 0 29 34 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 35 36 1 0 0 0 0 36 59 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 M END > ZINC00863861 $$$$ ZINC00863862 -OEChem-08230709453D 61 64 0 0 0 0 0 0 0999 V2000 2.4635 3.7925 -0.8916 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1637 3.0555 -0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0241 3.6319 -1.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2175 2.9627 -0.9319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2253 1.7036 -0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0228 1.1260 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1635 1.8058 -0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5007 0.9833 -0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6434 -0.2995 0.1089 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8898 -0.5890 0.2271 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6222 0.4912 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7642 1.5322 -0.1582 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1003 2.8754 -0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7752 3.8367 0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1022 5.1604 0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7637 5.5266 -0.8079 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0940 4.5705 -1.7508 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7641 3.2462 -1.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3801 0.5828 0.1466 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.7709 -1.1524 0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2647 -1.3187 0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9935 -0.3584 0.4562 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7909 -2.5344 0.8400 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.1796 -2.6891 0.9419 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.6863 -3.8597 1.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1477 -4.0225 1.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9880 -2.9165 1.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3590 -3.0734 1.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9008 -4.3291 1.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0661 -5.4315 1.6458 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6946 -5.2820 1.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5993 -6.6572 1.8969 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.6842 -7.7446 2.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2491 -4.4793 1.5896 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.1780 -1.9983 1.0823 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.5543 -0.7394 0.8209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6679 4.4084 -0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2717 3.0738 -1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3909 4.4282 -1.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0171 4.6076 -1.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 3.4138 -1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0216 0.1508 0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0942 1.3617 0.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2628 3.5506 1.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8450 5.9094 1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0227 6.5615 -0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6106 4.8595 -2.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0219 2.5000 -2.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3949 -1.7732 -0.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3018 -1.4561 1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2081 -3.3022 0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0375 -4.7146 1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5678 -1.9408 0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0473 -6.1379 1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0113 -7.5417 2.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2390 -8.6621 2.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1042 -7.8595 1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.5926 -4.3650 2.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8877 -0.4860 1.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9807 -0.8032 -0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3188 0.0312 0.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 43 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 16 17 2 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 35 1 0 0 0 0 29 30 2 0 0 0 0 29 34 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 35 36 1 0 0 0 0 36 59 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 M END > ZINC00863862 $$$$ ZINC00863883 -OEChem-08230709453D 62 65 0 0 0 0 0 0 0999 V2000 2.9072 -0.6484 -8.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8513 0.3123 -8.2151 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7666 -0.0110 -7.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2949 0.8785 -7.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3974 0.5541 -6.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4431 -0.6680 -5.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3757 -1.5614 -6.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7227 -1.2298 -6.7993 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6205 -1.0173 -5.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9673 -2.2203 -4.7084 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0439 -2.1604 -4.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4531 -0.9154 -3.9141 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5584 -0.1414 -4.6025 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5911 1.2505 -4.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5754 2.0365 -4.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6073 3.4072 -4.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6555 3.9977 -5.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6715 3.2180 -5.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6421 1.8463 -5.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8824 -0.3476 -3.0543 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.5140 -1.9211 -2.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7722 -1.6750 -1.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1998 -0.5466 -1.5046 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4223 -2.7087 -1.0582 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5919 -2.4799 -0.3218 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.1495 -3.4541 0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3370 -4.5970 0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9595 -5.7730 1.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1942 -6.8454 1.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8061 -6.7500 1.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1833 -5.5782 1.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9430 -4.5043 0.7961 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8264 -5.4885 1.2357 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2537 -4.2562 0.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0564 -7.8046 2.0621 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7994 -7.9923 2.0418 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2276 -8.0211 2.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2907 -0.8322 -7.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5270 -1.5797 -8.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7095 -0.2662 -8.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2568 1.8255 -7.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2227 1.2462 -6.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4087 -2.5092 -5.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5504 -1.9186 -6.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7590 1.5763 -3.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8152 4.0188 -3.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6804 5.0701 -5.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4890 3.6820 -6.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4358 1.2377 -5.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7345 -2.5865 -3.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7639 -2.3813 -1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0803 -3.6109 -1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2088 -3.4275 0.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0370 -5.8461 1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4590 -3.5952 0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5507 -4.0672 -0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6066 -3.4432 1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1671 -4.3184 0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8667 -7.7997 3.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6235 -7.2352 2.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5682 -7.8596 0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5806 -8.9906 2.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 42 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 44 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 17 18 2 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 3 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 36 1 0 0 0 0 30 31 2 0 0 0 0 30 35 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 36 37 1 0 0 0 0 37 60 1 0 0 0 0 37 61 1 0 0 0 0 37 62 1 0 0 0 0 M END > ZINC00863883 $$$$ ZINC00863884 -OEChem-08230709453D 62 65 0 0 0 0 0 0 0999 V2000 3.5241 3.0763 -0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3336 3.7263 -0.8706 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1627 3.0600 -0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0310 3.6357 -1.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2210 2.9629 -0.9317 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2257 1.7035 -0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0229 1.1263 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1629 1.8054 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4999 0.9812 -0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6408 -0.3020 0.1080 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8867 -0.5935 0.2257 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6207 0.4850 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7642 1.5281 -0.1587 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1026 2.8709 -0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7795 3.8320 0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1091 5.1552 0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7704 5.5213 -0.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0986 4.5655 -1.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7666 3.2416 -1.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3789 0.5732 0.1443 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.7667 -1.1630 0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2602 -1.3323 0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9907 -0.3733 0.4513 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7843 -2.5491 0.8337 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.1728 -2.7065 0.9344 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.6775 -3.8783 1.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1385 -4.0439 1.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9809 -2.9394 1.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3516 -3.0990 1.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8912 -4.3560 1.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0546 -5.4569 1.6335 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6833 -5.3047 1.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5856 -6.6838 1.8833 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.6685 -7.7695 2.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2393 -4.5087 1.5763 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.1725 -2.0254 1.0717 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.5511 -0.7651 0.8116 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3845 3.7148 -0.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4529 2.8882 0.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6430 2.1302 -0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0270 4.6118 -1.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1489 3.4111 -1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0219 0.1509 0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0934 1.3612 0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2672 3.5458 1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8540 5.9039 1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0307 6.5560 -0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6154 4.8544 -2.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0229 2.4955 -2.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3888 -1.7825 -0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2977 -1.4665 1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2001 -3.3159 0.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0271 -4.7321 1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5624 -1.9628 0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0344 -6.1595 1.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0877 -7.8826 1.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9967 -7.5659 2.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2217 -8.6882 2.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.5837 -4.3958 2.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3170 0.0041 0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8856 -0.5111 1.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9766 -0.8271 -0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 42 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 44 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 17 18 2 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 36 1 0 0 0 0 30 31 2 0 0 0 0 30 35 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 36 37 1 0 0 0 0 37 60 1 0 0 0 0 37 61 1 0 0 0 0 37 62 1 0 0 0 0 M END > ZINC00863884 $$$$ ZINC00864982 -OEChem-08230709453D 60 63 0 0 0 0 0 0 0999 V2000 2.9791 -1.0397 -9.9507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4176 -0.6439 -8.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0373 -1.0726 -7.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5272 -0.7136 -6.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3856 0.0824 -6.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7622 0.5066 -7.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2843 0.1463 -8.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8327 0.4716 -4.8247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3091 1.2678 -4.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8206 1.6284 -3.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1993 1.1992 -2.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9412 0.4105 -2.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 0.0423 -3.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7053 1.5564 -1.1497 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0164 1.0801 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 1.5732 1.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7086 2.2645 1.1496 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2416 1.2460 2.4658 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8333 1.7819 3.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0525 2.0858 4.7224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6387 2.6210 5.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0033 2.8422 5.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7843 2.5349 4.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2033 2.0057 3.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7483 3.5177 7.3339 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7275 4.2262 8.0233 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9572 4.1372 6.9167 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1783 2.2454 8.3027 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2031 1.4297 8.8459 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3971 0.3515 9.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0939 -0.1166 9.9214 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2807 0.6779 9.2832 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8755 1.5413 8.6811 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7137 -1.2996 10.7741 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7020 -0.2083 10.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5265 -1.9780 -10.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7581 -0.2613 -10.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0587 -1.1660 -9.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9221 -1.6891 -7.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0116 -1.0491 -5.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1255 1.1196 -7.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8045 0.4782 -9.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7926 1.6022 -5.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7051 2.2455 -3.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4249 0.0818 -1.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3393 -0.5744 -3.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0094 -0.0099 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0089 1.4500 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5108 0.6389 2.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0125 1.9084 4.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0313 2.8627 6.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8498 2.7092 4.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8138 1.7665 2.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1144 2.0724 8.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5710 -0.9739 11.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5077 -2.0454 10.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2125 -1.7351 10.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0716 -0.9569 9.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5464 -0.6693 11.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4317 0.5963 10.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 40 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 41 1 0 0 0 0 7 42 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 43 1 0 0 0 0 10 11 1 0 0 0 0 10 44 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 33 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 35 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 34 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 M END > ZINC00864982 $$$$ ZINC00868821 -OEChem-08230709453D 68 71 0 0 0 0 0 0 0999 V2000 -6.5703 0.6464 4.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9758 1.6390 3.1617 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6680 1.9359 3.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9766 1.2863 4.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6326 1.5919 4.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9931 2.5579 3.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6880 3.2005 2.8361 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0270 2.8943 2.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7093 3.5317 1.6202 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3834 4.7411 1.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0649 4.1368 2.0714 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6658 4.3273 2.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8924 0.9009 5.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4706 0.1245 6.4318 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5747 1.1304 5.8623 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0348 0.5041 6.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1508 1.1414 8.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7763 0.5055 9.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2854 -0.7727 9.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1735 -1.4238 7.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5440 -0.7919 6.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4212 -1.4817 5.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1266 -0.8753 4.4372 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2494 -1.5333 3.2064 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7620 -0.8833 2.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1903 0.2446 2.2700 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8032 -1.5576 0.7958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7602 -0.5136 -0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4491 -0.7161 -1.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4135 0.2438 -2.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6809 1.4017 -2.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0127 1.6016 -1.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0271 0.6441 -0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0744 -2.3578 0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3000 -1.7336 0.8116 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4661 -2.4667 0.6943 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4064 -3.8257 0.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1806 -4.4509 0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0146 -3.7169 0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3222 -2.4283 0.6643 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0324 -0.2948 3.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5193 0.9708 5.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6127 0.5060 3.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4742 0.5430 4.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9559 2.7991 4.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6586 5.4661 2.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8869 5.1465 1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1188 4.5332 2.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5048 4.7103 3.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1472 3.3753 2.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2780 5.0415 1.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2441 2.1383 8.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8682 1.0084 10.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7726 -1.2617 9.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5723 -2.4207 7.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7872 -2.4917 5.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0346 -2.4568 3.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0181 -1.6225 -1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9551 0.0875 -3.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 2.1499 -3.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5854 2.5060 -0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5147 0.8003 0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3466 -0.6726 1.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4237 -1.9783 0.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3173 -4.3991 0.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1340 -5.5128 0.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0570 -4.2053 0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1764 -1.9802 0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 44 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 19 20 2 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 56 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 34 1 0 0 0 0 27 40 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 31 32 2 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 33 62 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 63 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 37 38 2 0 0 0 0 37 65 1 0 0 0 0 38 39 1 0 0 0 0 38 66 1 0 0 0 0 39 67 1 0 0 0 0 40 68 1 0 0 0 0 M END > ZINC00868821 $$$$ ZINC00875411 -OEChem-08230709453D 61 64 0 1 0 0 0 0 0999 V2000 4.8257 -1.7289 1.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4250 -1.9732 0.7569 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6442 -0.7836 0.8885 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3652 -0.8315 0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8718 -1.9995 -0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4283 -2.0454 -0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2379 -0.9284 -0.4997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7486 0.2366 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5511 0.2876 0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0841 1.5581 1.1375 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1190 1.4075 1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0168 2.6866 0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4172 3.1002 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7908 3.4619 -1.1905 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2869 3.0714 0.9315 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8848 2.6587 2.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2521 1.9257 2.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6583 1.5037 3.6456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9805 1.1689 4.6822 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8495 3.0837 3.5962 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1783 4.0190 2.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1530 4.4972 3.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9676 4.2316 5.0129 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2308 5.2198 3.4799 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1970 5.5657 4.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5382 5.6147 4.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4906 5.9500 5.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1067 6.2493 6.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7661 6.2061 6.6735 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8133 5.8653 5.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0443 6.5844 7.2438 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1722 7.8957 7.5764 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3896 8.8523 6.9456 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5247 10.1851 7.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4319 10.5653 8.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2092 9.6135 8.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0815 8.2799 8.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4213 -2.6362 1.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3032 -0.9181 0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7506 -1.4583 2.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9476 -2.7839 1.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5002 -2.2437 -0.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5039 -2.8718 -0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8128 -2.9543 -1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2541 -0.9662 -0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3813 1.1091 0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5935 3.5396 0.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4314 2.3393 -0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2067 3.3443 0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7556 4.8773 2.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6960 3.3783 2.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3375 5.5004 2.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8367 5.3864 3.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5342 5.9841 4.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4677 6.4394 7.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7699 5.8314 6.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6780 8.5554 6.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9183 10.9304 6.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5333 11.6074 8.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9171 9.9131 9.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6887 7.5368 9.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 2 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 18 19 3 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 34 58 1 0 0 0 0 35 36 2 0 0 0 0 35 59 1 0 0 0 0 36 37 1 0 0 0 0 36 60 1 0 0 0 0 37 61 1 0 0 0 0 M END > ZINC00875411 $$$$ ZINC00877703 -OEChem-08230709453D 62 65 0 0 0 0 0 0 0999 V2000 -3.0315 17.7369 2.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7716 16.4370 1.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8581 15.6243 2.3133 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5190 14.4251 1.7695 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6367 13.5867 2.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2915 12.3689 1.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8282 11.9835 0.6618 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7075 12.8253 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0559 14.0405 0.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4780 10.7482 0.1009 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2602 9.6836 0.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2848 9.8137 2.1039 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0138 8.3316 0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2628 7.1177 1.6110 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5552 5.6727 0.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5683 5.5983 -0.6647 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8188 4.3926 -1.0323 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9703 3.6274 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8117 4.4155 1.1206 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8953 4.0169 2.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0367 3.1301 2.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0518 2.7345 4.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0604 3.2304 5.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9869 4.1182 4.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9070 4.5127 3.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2706 2.1507 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0144 1.3969 -0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0381 -0.0023 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2519 -0.6765 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2743 -2.0574 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0848 -2.7707 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1281 -2.0980 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1524 -0.7172 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1078 -4.1305 -0.0395 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3918 -4.7576 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0925 18.2743 2.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7283 18.3568 1.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4588 17.5056 3.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3443 16.6683 0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7106 15.8996 1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2193 13.8866 3.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3954 11.7162 2.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1220 12.5279 -0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7433 14.6934 0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3924 10.6592 -0.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9101 8.3855 -0.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8341 8.0307 -0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8277 2.7465 2.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6700 2.0406 4.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1248 2.9233 6.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7735 4.5039 5.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6311 5.2059 2.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8492 1.8910 0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8439 1.9031 -0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8337 1.8676 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1782 -0.1212 -0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2184 -2.5820 -0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0539 -2.6542 -0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0969 -0.1936 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9410 -4.4491 -0.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9466 -4.4617 0.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2672 -5.8405 -0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 43 1 0 0 0 0 9 44 1 0 0 0 0 10 11 1 0 0 0 0 10 45 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 15 19 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 24 2 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 M END > ZINC00877703 $$$$ ZINC00879345 -OEChem-08230709453D 70 73 0 0 0 0 0 0 0999 V2000 -2.0125 -8.9620 -6.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7724 -8.4672 -5.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1222 -7.3451 -4.8018 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1270 -6.7813 -4.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1628 -7.3038 -4.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1831 -6.7461 -3.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9302 -5.6496 -2.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6285 -5.1189 -2.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3998 -5.6951 -3.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3763 -3.9649 -1.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4104 -3.4467 -0.9344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6976 -4.0162 -1.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6129 -3.5357 -0.3910 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9395 -5.0755 -1.8285 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2737 -2.7610 0.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1841 -2.2595 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9549 -2.7226 1.3365 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0914 -2.9503 2.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4673 -1.6556 2.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3184 -0.7588 2.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6330 0.4216 2.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0995 0.6593 4.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2972 -0.2188 4.7553 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9727 -1.3497 4.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3015 -2.9392 1.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6209 -2.7923 0.6923 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5193 -3.2717 3.0613 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8851 -3.5071 3.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8533 -3.8660 5.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2582 -4.1082 5.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0011 -3.0602 6.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2923 -3.2762 6.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8406 -4.5475 6.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0908 -5.6035 5.9017 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7992 -5.3791 5.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6247 -6.8529 5.8444 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7973 -7.8880 5.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1088 -4.7627 6.8518 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8191 -3.6321 7.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3992 -8.1623 -6.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7458 -9.8179 -6.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7761 -9.2581 -5.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0089 -8.1711 -6.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3858 -9.2670 -4.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3646 -8.1546 -4.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1794 -7.1592 -3.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4006 -5.2917 -3.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6122 -3.5357 -1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0618 -1.6134 -0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3135 -1.7022 -0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8168 -3.6865 2.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9398 -3.3198 1.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7236 -0.9730 1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2899 1.1446 2.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3429 1.5747 4.7052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3125 -2.0449 4.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2282 -3.3549 3.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4802 -2.6052 3.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3287 -4.3285 2.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2582 -4.7678 5.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4096 -3.0446 5.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5733 -2.0697 6.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8722 -2.4549 6.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2150 -6.1970 5.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8960 -7.9822 5.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3429 -8.8316 5.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5219 -7.6399 4.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8151 -3.9415 7.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2793 -3.2174 8.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9047 -2.8753 6.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 45 1 0 0 0 0 6 7 1 0 0 0 0 6 46 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 47 1 0 0 0 0 10 48 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 14 2 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 22 23 2 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 24 56 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 62 1 0 0 0 0 32 33 1 0 0 0 0 32 63 1 0 0 0 0 33 34 2 0 0 0 0 33 38 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 35 64 1 0 0 0 0 36 37 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 38 39 1 0 0 0 0 39 68 1 0 0 0 0 39 69 1 0 0 0 0 39 70 1 0 0 0 0 M END > ZINC00879345 $$$$ ZINC00888853 -OEChem-08230709453D 58 62 0 0 0 0 0 0 0999 V2000 -13.5780 -2.2248 2.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1062 -2.0754 2.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6605 -2.0231 0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3125 -1.8872 0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4037 -1.8026 1.7105 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8542 -1.8603 3.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2045 -1.9915 3.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8715 -1.7751 4.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0395 -1.6656 1.4441 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5655 -1.6109 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0658 -1.4618 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1938 -2.4298 0.0344 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0016 -1.9496 0.0264 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0493 -0.6376 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3683 -0.2855 0.0526 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9216 1.0709 0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1290 1.5489 -1.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2456 1.3815 -2.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0063 1.9834 -3.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7548 2.4752 -3.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2283 2.2092 -2.0881 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6716 0.4608 0.0270 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3147 -0.7369 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1467 -0.7358 -0.0112 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1691 -0.1440 -0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3546 -0.1253 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3880 -0.7684 -0.0324 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3699 1.3451 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5599 2.0697 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5162 3.4466 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2986 4.1146 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1116 3.4173 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1299 2.0210 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0155 1.2942 0.0055 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.8303 -3.2833 2.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8148 -1.7377 3.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1535 -1.7614 1.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3675 -2.0889 0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9651 -1.8471 -0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5558 -2.0327 4.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7353 -0.7320 4.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2532 -2.3378 5.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9151 -2.1941 3.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4059 -1.6066 2.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0195 -0.7589 -0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8434 -2.5301 -0.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8764 1.0664 0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2284 1.7388 0.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1519 0.8849 -1.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6946 2.0344 -4.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2579 2.9961 -4.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3904 -1.3578 -0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3744 -1.3673 0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5097 1.5557 -0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4367 4.0115 -0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2827 5.1944 -0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1709 3.9476 0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 40 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 41 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 9 45 1 0 0 0 0 10 11 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 19 20 2 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 35 2 0 0 0 0 24 25 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 29 34 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 31 32 2 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 33 34 2 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 M END > ZINC00888853 $$$$ ZINC00888853 -OEChem-08230709453D 58 62 0 0 0 0 0 0 0999 V2000 -13.5780 -2.2248 2.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1062 -2.0754 2.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6605 -2.0231 0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3125 -1.8872 0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4037 -1.8026 1.7105 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8542 -1.8603 3.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2045 -1.9915 3.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8715 -1.7751 4.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0395 -1.6656 1.4441 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5655 -1.6109 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0658 -1.4618 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1938 -2.4298 0.0344 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0016 -1.9496 0.0264 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0493 -0.6376 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3683 -0.2855 0.0526 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9216 1.0709 0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1290 1.5489 -1.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2456 1.3815 -2.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0063 1.9834 -3.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7548 2.4752 -3.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2283 2.2092 -2.0881 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6716 0.4608 0.0270 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3147 -0.7369 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1467 -0.7358 -0.0112 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1691 -0.1440 -0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3546 -0.1253 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3880 -0.7684 -0.0324 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3699 1.3451 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5599 2.0697 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5162 3.4466 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2986 4.1146 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1116 3.4173 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1299 2.0210 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0155 1.2942 0.0055 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.8303 -3.2833 2.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8148 -1.7377 3.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1535 -1.7614 1.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3675 -2.0889 0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9651 -1.8471 -0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5558 -2.0327 4.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7353 -0.7320 4.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2532 -2.3378 5.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9151 -2.1941 3.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4059 -1.6066 2.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0195 -0.7589 -0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8434 -2.5301 -0.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8764 1.0664 0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2284 1.7388 0.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1519 0.8849 -1.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6946 2.0344 -4.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2579 2.9961 -4.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3904 -1.3578 -0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3744 -1.3673 0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5097 1.5557 -0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4367 4.0115 -0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2827 5.1944 -0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1709 3.9476 0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 40 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 41 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 9 45 1 0 0 0 0 10 11 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 19 20 2 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 35 2 0 0 0 0 24 25 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 29 34 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 31 32 2 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 33 34 2 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 M END > ZINC00888853 $$$$ ZINC00899506 -OEChem-08230709453D 64 67 0 1 0 0 0 0 0999 V2000 -6.4233 5.6036 1.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1915 4.7448 1.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6441 4.1524 2.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5150 3.3647 2.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9303 3.1683 0.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4781 3.7685 -0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6109 4.5503 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8195 2.3938 0.8779 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2714 2.2358 -0.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0531 1.3516 -0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1764 1.7436 -0.1835 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9670 0.7304 -0.1828 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2786 -0.3726 -0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0323 -0.0104 -0.4856 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1786 -0.8968 -0.7017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4057 -1.0726 -2.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.2096 -2.8586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4512 -0.3680 -4.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8231 -1.3957 -4.8949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9863 -2.2619 -4.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7776 -2.1003 -2.8594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9240 -2.0105 -0.4376 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6847 -1.6654 -0.1989 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0180 -0.9441 -0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9065 -1.0901 1.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4715 -2.9420 -0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9166 -4.0138 -0.2284 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7919 -2.8928 -0.6138 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5409 -4.0670 -0.6427 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6069 -4.1886 -1.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3497 -5.3404 -1.5584 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0282 -6.3998 -0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9517 -6.2750 0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2177 -5.1175 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8178 -7.6376 -0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5380 -8.5539 0.0129 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9757 -7.7695 -1.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1285 6.6377 1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0038 5.5451 0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0287 5.2492 2.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0995 4.3058 3.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0880 2.9018 3.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0222 3.6209 -1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0408 5.0136 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9905 3.2115 -0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0156 1.7791 -1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9785 -1.8670 -0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0673 -0.4588 -0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7408 0.5906 -2.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1052 0.3085 -4.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9864 -1.5222 -5.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4959 -3.0651 -4.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1242 -2.7773 -2.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9668 -0.8823 1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3374 -0.1667 1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5732 -1.8114 1.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2206 -2.0397 -0.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8513 -3.3728 -2.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1790 -5.4323 -2.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7004 -7.0893 0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3876 -5.0203 0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6504 -7.0573 -1.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4370 -8.7496 -1.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6164 -7.6611 -2.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 19 20 2 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 61 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 M END > ZINC00899506 $$$$ ZINC00905769 -OEChem-08230709453D 61 64 0 0 0 0 0 0 0999 V2000 9.1062 -11.8809 -0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5070 -10.5219 -0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0498 -10.6400 -0.9659 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4305 -11.0927 -2.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2476 -9.8997 -3.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1025 -10.2619 0.3387 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9204 -10.4109 1.4912 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8823 -10.9711 0.1738 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7095 -8.5486 0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5750 -8.1473 -0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2641 -6.8050 -0.5593 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0924 -5.8580 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2341 -6.2640 0.7071 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5361 -7.6081 0.8052 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7802 -4.4974 -0.0670 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4929 -4.0986 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6029 -4.9224 -0.0378 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1594 -2.6289 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3619 -2.4183 -0.0254 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2599 -0.6592 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0024 -0.0035 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2029 -0.7122 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3844 -0.0297 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4059 1.3619 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2485 2.0823 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.4128 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1487 2.0745 -0.0288 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2920 1.4150 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3564 0.0851 -0.0420 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5576 2.1875 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5266 3.5811 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7077 4.2948 -0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9206 3.6299 -0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9575 2.2470 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7828 1.5229 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1904 -11.7930 -0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7055 -12.2075 0.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8496 -12.6105 -1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9077 -10.1953 -1.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7636 -9.7923 -0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0717 -11.8350 -2.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4590 -11.5369 -1.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6064 -9.1574 -2.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2191 -9.4555 -3.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7868 -10.2365 -4.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9310 -8.8842 -0.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3777 -6.4922 -1.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8826 -5.5297 1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4213 -7.9248 1.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4903 -3.8412 -0.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5683 -2.1623 -0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5917 -2.1595 0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1988 -1.7922 0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3154 -0.5768 0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3540 1.8791 0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2803 3.1618 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5801 4.1012 -0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6849 5.3746 -0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8424 4.1925 -0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9073 1.7332 -0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8127 0.4433 -0.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 4 42 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 5 45 1 0 0 0 0 6 7 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 11 47 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 20 29 2 0 0 0 0 20 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 24 25 2 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 M END > ZINC00905769 $$$$ ZINC00908237 -OEChem-08230709453D 61 64 0 0 0 0 0 0 0999 V2000 0.9930 -0.6440 0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1636 0.2044 0.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9116 1.5812 0.6368 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8615 2.4758 1.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0085 2.0357 1.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9784 2.9419 2.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8024 4.2937 1.8035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6494 4.7392 1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6801 3.8274 0.7707 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4687 6.1060 0.9121 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2257 6.6052 0.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2605 5.8926 0.9411 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0351 8.0485 0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2662 8.4125 0.2534 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3340 10.1135 -0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4208 10.8314 -0.3738 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1082 12.0332 -0.7044 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1976 12.1589 -0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7339 10.9332 -0.4345 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1538 10.5806 -0.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6154 10.6596 1.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0297 11.7720 1.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3688 11.3909 3.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1337 10.0700 3.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6775 9.6324 1.9364 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9497 13.3859 -1.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3048 14.4503 -1.7253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0109 15.5910 -2.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3592 15.6862 -1.7244 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0030 14.6318 -1.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3053 13.4857 -0.7744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0503 16.8144 -2.0337 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7553 5.1854 2.1881 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9117 4.6579 2.8411 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8635 5.8020 3.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1853 -1.6942 0.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0767 -0.3301 0.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8831 -0.5120 -0.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0799 -0.1095 0.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2735 0.0724 2.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1460 0.9827 1.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8723 2.5961 2.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 4.1701 0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2382 6.6930 0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4879 8.6912 1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5098 8.2307 -0.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7336 11.2755 -0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2965 9.5661 -0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0933 12.7652 1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7410 12.0372 3.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2862 9.4641 4.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7447 14.3786 -1.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5138 16.4132 -2.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0519 14.7096 -0.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8066 12.6661 -0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0403 17.4853 -1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6103 4.1404 3.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4171 3.9579 2.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3582 6.5020 3.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7456 5.3996 3.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1649 6.3196 2.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 8 2 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 43 1 0 0 0 0 10 11 1 0 0 0 0 10 44 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 15 19 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 25 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 24 2 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 29 30 2 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 M END > ZINC00908237 $$$$ ZINC00911889 -OEChem-08230709453D 66 71 0 1 0 0 0 0 0999 V2000 2.8680 5.1911 -1.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4632 5.4820 -1.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7270 4.2607 -1.2253 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5502 4.3436 -0.7666 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0809 5.5822 -0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3705 5.6844 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1601 4.5451 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6297 3.2924 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3161 3.2006 -0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4716 2.1013 -0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7375 2.2491 0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2275 3.5303 0.7387 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3736 3.6428 1.1385 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4569 4.6276 0.6406 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8110 2.7436 1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6297 1.0432 0.5504 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1394 0.1740 0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8949 0.7866 2.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5589 1.5614 2.8343 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5692 0.9963 3.9922 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9224 -0.1151 3.9312 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4911 -0.2800 2.7264 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7085 -1.4146 2.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2464 -1.1751 2.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4347 -0.6503 1.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0953 -0.4245 1.7684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5623 -0.7356 3.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3775 -1.2674 3.9995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7175 -1.4859 3.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7562 -0.5192 3.2594 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5353 0.0306 2.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9015 1.2894 -0.1422 N 0 0 2 0 0 0 0 0 0 0 0 0 -7.8853 0.2280 0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7264 0.1638 -1.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7641 0.6794 -2.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7189 1.3214 -1.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6885 1.8794 -2.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7141 1.7979 -3.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7609 1.1618 -4.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7861 0.6028 -3.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3798 4.5096 -1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7957 4.7338 -2.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4295 6.1226 -1.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9514 6.1634 -1.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5355 5.9392 -0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4735 6.4704 -0.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7700 6.6491 0.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9042 2.2417 -0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0926 1.1263 -0.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0290 -2.3257 2.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8633 -1.5207 1.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8493 -0.4124 0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4627 -0.0105 0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9650 -1.5100 4.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3527 -1.8996 4.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5669 0.1526 2.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5053 -0.6420 1.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1279 1.0006 1.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3843 -0.7226 0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5062 0.5091 1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0225 -0.8624 -1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6017 0.8089 -1.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8676 2.3771 -1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9128 2.2322 -4.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7782 1.1011 -5.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6044 0.1056 -4.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 46 1 0 0 0 0 6 7 1 0 0 0 0 6 47 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 48 1 0 0 0 0 10 49 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 14 2 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 32 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 32 36 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 37 63 1 0 0 0 0 38 39 2 0 0 0 0 38 64 1 0 0 0 0 39 40 1 0 0 0 0 39 65 1 0 0 0 0 40 66 1 0 0 0 0 M END > ZINC00911889 $$$$ ZINC00913669 -OEChem-08230709453D 64 67 0 1 0 0 0 0 0999 V2000 1.7677 1.6426 0.8779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 1.2623 0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1594 -0.1780 0.7082 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -0.6802 0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9939 0.0647 0.2279 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3016 -2.1368 0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2429 -2.9966 0.8832 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4651 -4.3550 0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7316 -4.8675 0.7494 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7838 -4.0220 0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5766 -2.6607 0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3922 -4.6853 0.1673 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4010 -5.9847 0.7423 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3187 -3.6775 0.5481 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5607 -4.8899 -1.4673 N 0 0 3 0 0 0 0 0 0 0 0 0 -4.2689 -6.1897 -2.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5490 -7.0259 -2.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2250 -8.4075 -2.6394 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2735 -8.6750 -3.9947 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9716 -9.9410 -4.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6311 -10.9421 -3.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5881 -10.6760 -2.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8849 -9.4087 -1.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0015 -3.7710 -2.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4712 -3.9163 -2.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3855 -3.2982 -1.8158 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8051 -3.4506 -2.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7942 -2.8330 -1.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1105 -3.0027 -1.6907 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4752 -3.7751 -2.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5173 -4.3848 -3.5664 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1709 -4.2343 -3.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1923 -4.8411 -4.0085 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1397 -5.0260 -4.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8908 -4.6906 -3.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0520 -5.2329 -4.4050 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9272 -5.2161 -4.7546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0454 1.3194 1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4137 1.1557 0.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8817 2.7239 0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0335 1.5855 -0.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3348 1.7494 1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7469 -2.5984 1.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3519 -5.0206 1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8991 -5.9325 0.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3989 -2.0016 0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8887 -6.0401 -3.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5200 -6.7109 -1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9798 -7.0974 -1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2645 -6.5509 -2.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5435 -7.8940 -4.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0055 -10.1490 -5.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3988 -11.9322 -3.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3224 -11.4582 -1.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8514 -9.2007 -0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8292 -2.8329 -1.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4386 -3.7715 -3.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0734 -2.7065 -0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5185 -2.2278 -0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8742 -2.5288 -1.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5201 -3.8958 -3.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0735 -6.2499 -4.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8577 -4.8262 -5.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1468 -5.1734 -5.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 10 2 0 0 0 0 9 45 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 46 1 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 21 22 2 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 35 2 0 0 0 0 25 26 1 0 0 0 0 26 58 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 32 1 0 0 0 0 28 29 2 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 30 31 2 0 0 0 0 30 61 1 0 0 0 0 31 32 1 0 0 0 0 31 37 1 0 0 0 0 32 33 2 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 35 36 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 M END > ZINC00913669 $$$$ ZINC00913669 -OEChem-08230709453D 64 67 0 1 0 0 0 0 0999 V2000 1.7677 1.6426 0.8779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 1.2623 0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1594 -0.1780 0.7082 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -0.6802 0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9939 0.0647 0.2279 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3016 -2.1368 0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2429 -2.9966 0.8832 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4651 -4.3550 0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7316 -4.8675 0.7494 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7838 -4.0220 0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5766 -2.6607 0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3922 -4.6853 0.1673 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4010 -5.9847 0.7423 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3187 -3.6775 0.5481 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5607 -4.8899 -1.4673 N 0 0 3 0 0 0 0 0 0 0 0 0 -4.2689 -6.1897 -2.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5490 -7.0259 -2.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2250 -8.4075 -2.6394 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2735 -8.6750 -3.9947 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9716 -9.9410 -4.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6311 -10.9421 -3.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5881 -10.6760 -2.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8849 -9.4087 -1.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0015 -3.7710 -2.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4712 -3.9163 -2.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3855 -3.2982 -1.8158 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8051 -3.4506 -2.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7942 -2.8330 -1.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1105 -3.0027 -1.6907 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4752 -3.7751 -2.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5173 -4.3848 -3.5664 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1709 -4.2343 -3.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1923 -4.8411 -4.0085 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1397 -5.0260 -4.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8908 -4.6906 -3.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0520 -5.2329 -4.4050 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9272 -5.2161 -4.7546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0454 1.3194 1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4137 1.1557 0.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8817 2.7239 0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0335 1.5855 -0.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3348 1.7494 1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7469 -2.5984 1.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3519 -5.0206 1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8991 -5.9325 0.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3989 -2.0016 0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8887 -6.0401 -3.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5200 -6.7109 -1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9798 -7.0974 -1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2645 -6.5509 -2.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5435 -7.8940 -4.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0055 -10.1490 -5.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3988 -11.9322 -3.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3224 -11.4582 -1.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8514 -9.2007 -0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8292 -2.8329 -1.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4386 -3.7715 -3.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0734 -2.7065 -0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5185 -2.2278 -0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8742 -2.5288 -1.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5201 -3.8958 -3.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0735 -6.2499 -4.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8577 -4.8262 -5.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1468 -5.1734 -5.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 10 2 0 0 0 0 9 45 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 46 1 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 21 22 2 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 35 2 0 0 0 0 25 26 1 0 0 0 0 26 58 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 32 1 0 0 0 0 28 29 2 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 30 31 2 0 0 0 0 30 61 1 0 0 0 0 31 32 1 0 0 0 0 31 37 1 0 0 0 0 32 33 2 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 35 36 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 M END > ZINC00913669 $$$$ ZINC00914250 -OEChem-08230709453D 64 67 0 1 0 0 0 0 0999 V2000 -6.4013 9.2247 1.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0499 9.6473 1.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9400 9.0261 1.8632 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4227 9.7057 2.9579 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4032 9.1597 3.7072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8942 7.9090 3.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4212 7.2230 2.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4515 7.7998 1.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8746 5.9101 1.9143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8768 5.4008 2.6781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3913 6.1246 3.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5029 5.6464 4.4644 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8830 7.3334 4.1121 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7561 4.7513 4.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2877 4.0546 2.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8844 4.2346 1.4833 N 0 0 3 0 0 0 0 0 0 0 0 0 2.1733 4.6089 2.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2736 6.1335 2.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 6.5218 2.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8874 6.6713 3.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1486 7.0228 4.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1672 7.2346 3.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9256 7.0906 2.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6657 6.7341 1.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7520 4.0148 -0.1527 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8663 4.6707 -0.7421 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5893 4.3329 -0.4980 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9577 2.2931 -0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1284 1.4411 -0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0257 0.0921 -0.6133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2811 -0.4131 -0.9569 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3728 0.4522 -1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2047 1.7991 -0.8055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4538 -1.8568 -1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5023 -2.6071 -1.1350 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 -2.3409 -1.5497 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7621 -3.7693 -1.7927 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4888 8.1388 1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4736 9.5603 2.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2040 9.6740 1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9622 10.7332 1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9775 9.3117 0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8201 10.6746 3.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0039 9.6987 4.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8593 7.2775 0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2578 5.3594 1.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0316 3.4517 1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0104 3.5501 3.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2531 4.1863 3.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9814 4.2239 1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1013 6.5615 1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5238 6.5109 2.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0906 6.5099 4.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3373 7.1356 5.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1517 7.5128 3.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7213 7.2564 1.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4770 6.6216 0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0998 1.8340 -0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8228 -0.5718 -0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3468 0.0679 -1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0482 2.4696 -0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4655 -4.3113 -0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1026 -4.0426 -2.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7898 -4.0261 -2.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 9 10 2 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 22 23 2 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 25 26 2 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 M END > ZINC00914250 $$$$ ZINC00914250 -OEChem-08230709453D 64 67 0 1 0 0 0 0 0999 V2000 -6.4013 9.2247 1.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0499 9.6473 1.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9400 9.0261 1.8632 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4227 9.7057 2.9579 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4032 9.1597 3.7072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8942 7.9090 3.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4212 7.2230 2.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4515 7.7998 1.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8746 5.9101 1.9143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8768 5.4008 2.6781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3913 6.1246 3.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5029 5.6464 4.4644 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8830 7.3334 4.1121 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7561 4.7513 4.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2877 4.0546 2.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8844 4.2346 1.4833 N 0 0 3 0 0 0 0 0 0 0 0 0 2.1733 4.6089 2.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2736 6.1335 2.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 6.5218 2.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8874 6.6713 3.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1486 7.0228 4.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1672 7.2346 3.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9256 7.0906 2.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6657 6.7341 1.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7520 4.0148 -0.1527 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8663 4.6707 -0.7421 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5893 4.3329 -0.4980 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9577 2.2931 -0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1284 1.4411 -0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0257 0.0921 -0.6133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2811 -0.4131 -0.9569 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3728 0.4522 -1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2047 1.7991 -0.8055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4538 -1.8568 -1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5023 -2.6071 -1.1350 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 -2.3409 -1.5497 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7621 -3.7693 -1.7927 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4888 8.1388 1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4736 9.5603 2.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2040 9.6740 1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9622 10.7332 1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9775 9.3117 0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8201 10.6746 3.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0039 9.6987 4.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8593 7.2775 0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2578 5.3594 1.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0316 3.4517 1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0104 3.5501 3.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2531 4.1863 3.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9814 4.2239 1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1013 6.5615 1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5238 6.5109 2.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0906 6.5099 4.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3373 7.1356 5.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1517 7.5128 3.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7213 7.2564 1.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4770 6.6216 0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0998 1.8340 -0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8228 -0.5718 -0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3468 0.0679 -1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0482 2.4696 -0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4655 -4.3113 -0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1026 -4.0426 -2.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7898 -4.0261 -2.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 9 10 2 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 22 23 2 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 25 26 2 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 M END > ZINC00914250 $$$$ ZINC00916152 -OEChem-08230709453D 61 64 0 0 0 0 0 0 0999 V2000 -7.4757 2.6265 -1.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1874 2.2710 0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5444 0.9562 0.3042 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1602 -0.2595 0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2256 -1.1671 0.4411 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0700 -0.6130 0.3444 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2058 0.6903 0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9068 1.8720 0.1188 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4734 0.7668 0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2104 1.5807 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2731 2.7890 -0.0665 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 1.1645 1.7252 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2882 1.2805 0.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4533 2.0241 0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5056 3.2185 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3807 3.6767 -0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2062 2.9231 -0.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4335 4.9552 -1.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4535 5.3520 -2.0528 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5684 5.6808 -1.4650 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5478 6.9262 -2.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9150 7.6053 -2.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6448 -0.5041 0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1747 -0.6771 -0.8126 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5091 -0.9082 -0.9143 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2839 -0.9730 0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6536 -1.2044 0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2600 -1.3832 -1.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4975 -1.3293 -2.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1036 -1.0888 -2.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3415 -1.0355 -3.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9499 -1.2150 -4.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3207 -1.4519 -4.6455 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0907 -1.5102 -3.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5405 2.6516 -1.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1378 1.8766 -1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9541 3.6047 -1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1226 2.2459 0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5253 3.0210 0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5388 0.0760 -0.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4584 0.2034 1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0373 -0.0030 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2522 0.3487 1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3244 1.6713 1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4164 3.7988 -0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3330 3.2721 -1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3231 6.7192 -3.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7831 7.5843 -1.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1397 7.8122 -1.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6797 6.9471 -2.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8996 8.5402 -2.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8321 -1.4025 1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1271 0.3493 0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8276 -0.8387 1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2443 -1.2468 1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3233 -1.5654 -1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2781 -0.8535 -3.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3614 -1.1735 -5.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7788 -1.5909 -5.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1519 -1.6942 -3.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 43 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 16 17 2 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 47 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 30 2 0 0 0 0 29 57 1 0 0 0 0 30 35 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 34 35 2 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 M END > ZINC00916152 $$$$ ZINC00918463 -OEChem-08230709453D 68 71 0 1 0 0 0 0 0999 V2000 3.7590 -4.8188 -0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3366 -4.2552 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3910 -2.8042 -0.0541 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2144 -2.1482 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1717 -2.7712 -0.0400 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1924 -0.6711 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0252 0.0120 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0386 1.3913 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1512 2.0979 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 1.4272 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3892 0.0481 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1248 3.8597 -0.0024 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3606 4.2880 -0.5578 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1297 4.2508 -0.5430 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1271 4.3386 1.5828 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.1405 4.5315 2.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4957 3.2556 3.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7997 3.4540 3.7868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7977 3.8484 5.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9936 4.0350 5.7791 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1918 3.8172 5.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1936 3.4179 3.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9974 3.2362 3.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9994 2.8003 1.6897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3967 4.5695 2.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7475 6.0334 2.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4052 6.8585 3.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7549 8.2768 3.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4276 9.1744 4.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7728 10.5048 4.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4421 10.9534 2.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7640 10.0806 1.8732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4311 8.7343 1.9824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7554 7.8415 0.9812 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4337 4.8546 0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4357 6.5398 1.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7384 5.7797 0.1812 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4574 11.3820 5.0147 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8431 12.7443 4.8215 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2916 -4.4805 0.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7182 -5.9079 -0.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2805 -4.4692 -0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8151 -4.6047 0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8040 -4.5934 -0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9545 -0.5383 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9798 1.9210 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2863 1.9849 -0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3345 -0.4741 -0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0425 5.3606 2.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9286 4.7547 1.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5938 2.4265 2.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2923 3.0323 3.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8617 4.0143 5.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9922 4.3467 6.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1261 3.9588 5.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1295 3.2473 3.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9834 1.7116 1.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8980 3.1738 1.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1183 3.2004 1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3011 4.2671 3.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1830 3.9847 1.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8860 6.4778 4.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9087 8.8285 5.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7070 11.9968 2.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2789 10.4401 0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9261 12.8033 4.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3653 13.1332 3.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5323 13.3356 5.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 47 1 0 0 0 0 11 48 1 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 20 54 1 0 0 0 0 21 22 2 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 22 56 1 0 0 0 0 23 24 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 26 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 36 2 0 0 0 0 26 27 1 0 0 0 0 27 62 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 33 1 0 0 0 0 29 30 2 0 0 0 0 29 63 1 0 0 0 0 30 31 1 0 0 0 0 30 38 1 0 0 0 0 31 32 2 0 0 0 0 31 64 1 0 0 0 0 32 33 1 0 0 0 0 32 65 1 0 0 0 0 33 34 2 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 36 37 1 0 0 0 0 38 39 1 0 0 0 0 39 66 1 0 0 0 0 39 67 1 0 0 0 0 39 68 1 0 0 0 0 M END > ZINC00918463 $$$$ ZINC00918646 -OEChem-08230709453D 67 70 0 1 0 0 0 0 0999 V2000 -5.2121 -9.6789 1.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4010 -8.3950 2.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5237 -7.3834 2.0310 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5664 -6.1713 2.6456 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4402 -5.9646 3.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4934 -4.7451 4.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6770 -3.7023 3.9228 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7926 -3.9067 2.8472 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7404 -5.1531 2.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9387 -2.8007 2.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0277 -1.6157 3.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9317 -1.4616 4.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9921 -0.3893 4.7122 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7231 -2.4696 4.5419 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3470 0.2506 4.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1550 -0.4605 2.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8820 0.3801 1.6903 N 0 0 3 0 0 0 0 0 0 0 0 0 -3.8441 1.3737 2.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2230 0.7247 2.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1956 1.7256 2.8774 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4454 1.7514 4.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3338 2.6725 4.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9807 3.5612 3.9205 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7349 3.5319 2.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8423 2.6140 2.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5747 2.5817 0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6164 0.2074 0.0649 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7449 0.7670 -0.5928 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2055 -1.1376 -0.1388 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 1.2234 -0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0491 0.7345 -0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1384 1.5226 -0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9495 2.8045 -1.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3468 3.3076 -1.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4427 2.5048 -0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5571 4.6747 -1.6498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6826 5.1077 -1.7761 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6263 5.5363 -2.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4409 -9.4842 0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1796 -10.0166 1.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8811 -10.4506 2.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1721 -8.5897 3.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4333 -8.0573 2.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0788 -6.7698 4.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1712 -4.5974 5.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0606 -5.3166 1.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2530 -2.9259 1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2479 -0.8416 2.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8901 0.1307 3.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5220 1.7484 3.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8994 2.2004 1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5689 0.3987 1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1560 -0.1356 2.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9434 1.0543 4.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5260 2.6951 5.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6782 4.2779 4.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2405 4.2258 1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2761 1.8999 0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6994 3.5825 0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5553 2.2394 0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2034 -0.2689 0.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1390 1.1326 -0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8008 3.4182 -1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4469 2.8865 -0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4711 5.0268 -1.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5680 5.8152 -3.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6198 6.4362 -1.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 46 1 0 0 0 0 10 47 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 14 2 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 27 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 23 24 2 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 28 2 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 33 34 2 0 0 0 0 33 63 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 35 64 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 M END > ZINC00918646 $$$$ ZINC00918646 -OEChem-08230709453D 67 70 0 1 0 0 0 0 0999 V2000 -5.2121 -9.6789 1.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4010 -8.3950 2.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5237 -7.3834 2.0310 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5664 -6.1713 2.6456 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4402 -5.9646 3.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4934 -4.7451 4.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6770 -3.7023 3.9228 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7926 -3.9067 2.8472 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7404 -5.1531 2.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9387 -2.8007 2.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0277 -1.6157 3.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9317 -1.4616 4.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9921 -0.3893 4.7122 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7231 -2.4696 4.5419 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3470 0.2506 4.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1550 -0.4605 2.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8820 0.3801 1.6903 N 0 0 3 0 0 0 0 0 0 0 0 0 -3.8441 1.3737 2.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2230 0.7247 2.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1956 1.7256 2.8774 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4454 1.7514 4.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3338 2.6725 4.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9807 3.5612 3.9205 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7349 3.5319 2.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8423 2.6140 2.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5747 2.5817 0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6164 0.2074 0.0649 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7449 0.7670 -0.5928 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2055 -1.1376 -0.1388 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 1.2234 -0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0491 0.7345 -0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1384 1.5226 -0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9495 2.8045 -1.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3468 3.3076 -1.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4427 2.5048 -0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5571 4.6747 -1.6498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6826 5.1077 -1.7761 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6263 5.5363 -2.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4409 -9.4842 0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1796 -10.0166 1.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8811 -10.4506 2.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1721 -8.5897 3.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4333 -8.0573 2.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0788 -6.7698 4.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1712 -4.5974 5.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0606 -5.3166 1.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2530 -2.9259 1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2479 -0.8416 2.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8901 0.1307 3.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5220 1.7484 3.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8994 2.2004 1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5689 0.3987 1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1560 -0.1356 2.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9434 1.0543 4.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5260 2.6951 5.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6782 4.2779 4.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2405 4.2258 1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2761 1.8999 0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6994 3.5825 0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5553 2.2394 0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2034 -0.2689 0.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1390 1.1326 -0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8008 3.4182 -1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4469 2.8865 -0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4711 5.0268 -1.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5680 5.8152 -3.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6198 6.4362 -1.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 46 1 0 0 0 0 10 47 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 14 2 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 27 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 23 24 2 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 28 2 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 33 34 2 0 0 0 0 33 63 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 35 64 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 M END > ZINC00918646 $$$$ ZINC00918652 -OEChem-08230709453D 64 67 0 1 0 0 0 0 0999 V2000 -1.0262 -6.8468 -7.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8978 -5.3223 -7.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3276 -4.8228 -6.3701 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2767 -3.4765 -6.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8193 -2.6545 -7.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7656 -1.2883 -7.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1600 -0.7182 -5.8439 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6227 -1.5450 -4.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6824 -2.9304 -4.9866 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0354 -0.9315 -3.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9612 0.4170 -3.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4887 1.2017 -4.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4347 2.4127 -4.3640 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1033 0.6477 -5.6548 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7528 2.6658 -3.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3885 1.0804 -2.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2169 1.2922 -1.2809 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.7444 0.2166 -0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5243 0.2502 0.9102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9568 -0.7759 1.8568 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4614 -2.0632 1.8647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9382 -3.0053 2.7301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0839 -2.6582 3.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5851 -1.3702 3.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0644 -0.4288 2.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6989 -0.9916 4.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4269 2.7473 -1.3052 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3458 3.6999 -1.8223 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1897 2.8960 -0.0335 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8761 2.6131 -2.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2325 1.3737 -2.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2513 1.2689 -3.9102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9209 2.4024 -4.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5680 3.6409 -3.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5454 3.7462 -2.9061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1678 5.0725 -2.3681 N 0 3 0 0 0 0 0 0 0 0 0 0 1.6654 6.0823 -2.8329 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3594 5.1539 -1.4607 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.4050 -7.2729 -6.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0665 -7.1258 -7.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6983 -7.2278 -8.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5190 -4.8962 -8.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1427 -5.0433 -7.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5083 -3.0925 -8.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4140 -0.6602 -7.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0406 -3.5689 -4.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3911 -1.5400 -2.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1048 0.4426 -1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8528 2.0407 -2.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8992 -0.7447 -0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 0.3539 -0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4417 1.2411 1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5732 0.0252 0.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2624 -2.3332 1.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3301 -4.0116 2.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4904 -3.3934 4.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4558 0.5779 2.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2751 -0.6289 5.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3208 -1.8649 4.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3062 -0.2075 4.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 0.4877 -2.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5272 0.3011 -4.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7198 2.3200 -5.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0912 4.5263 -4.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 46 1 0 0 0 0 10 47 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 14 2 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 27 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 23 24 2 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 28 2 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 33 34 2 0 0 0 0 33 63 1 0 0 0 0 34 35 1 0 0 0 0 34 64 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 M CHG 2 36 1 38 -1 M END > ZINC00918652 $$$$ ZINC00918652 -OEChem-08230709453D 64 67 0 1 0 0 0 0 0999 V2000 -1.0262 -6.8468 -7.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8978 -5.3223 -7.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3276 -4.8228 -6.3701 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2767 -3.4765 -6.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8193 -2.6545 -7.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7656 -1.2883 -7.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1600 -0.7182 -5.8439 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6227 -1.5450 -4.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6824 -2.9304 -4.9866 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0354 -0.9315 -3.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9612 0.4170 -3.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4887 1.2017 -4.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4347 2.4127 -4.3640 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1033 0.6477 -5.6548 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7528 2.6658 -3.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3885 1.0804 -2.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2169 1.2922 -1.2809 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.7444 0.2166 -0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5243 0.2502 0.9102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9568 -0.7759 1.8568 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4614 -2.0632 1.8647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9382 -3.0053 2.7301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0839 -2.6582 3.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5851 -1.3702 3.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0644 -0.4288 2.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6989 -0.9916 4.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4269 2.7473 -1.3052 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3458 3.6999 -1.8223 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1897 2.8960 -0.0335 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8761 2.6131 -2.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2325 1.3737 -2.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2513 1.2689 -3.9102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9209 2.4024 -4.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5680 3.6409 -3.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5454 3.7462 -2.9061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1678 5.0725 -2.3681 N 0 3 0 0 0 0 0 0 0 0 0 0 1.6654 6.0823 -2.8329 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3594 5.1539 -1.4607 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.4050 -7.2729 -6.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0665 -7.1258 -7.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6983 -7.2278 -8.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5190 -4.8962 -8.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1427 -5.0433 -7.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5083 -3.0925 -8.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4140 -0.6602 -7.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0406 -3.5689 -4.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3911 -1.5400 -2.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1048 0.4426 -1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8528 2.0407 -2.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8992 -0.7447 -0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 0.3539 -0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4417 1.2411 1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5732 0.0252 0.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2624 -2.3332 1.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3301 -4.0116 2.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4904 -3.3934 4.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4558 0.5779 2.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2751 -0.6289 5.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3208 -1.8649 4.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3062 -0.2075 4.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 0.4877 -2.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5272 0.3011 -4.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7198 2.3200 -5.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0912 4.5263 -4.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 46 1 0 0 0 0 10 47 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 14 2 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 27 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 23 24 2 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 28 2 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 33 34 2 0 0 0 0 33 63 1 0 0 0 0 34 35 1 0 0 0 0 34 64 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 M CHG 2 36 1 38 -1 M END > ZINC00918652 $$$$ ZINC00918893 -OEChem-08230709453D 59 61 0 0 0 0 0 0 0999 V2000 11.3742 4.3078 -0.9573 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0406 3.5865 -0.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0055 4.5493 -0.5432 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7485 4.0708 -0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5189 2.7075 -0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2260 2.2195 -0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1703 3.1118 0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4078 4.4699 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6919 4.9545 -0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9196 6.2945 -0.1287 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0119 6.9036 -1.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7999 6.2761 -2.3450 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3710 8.3345 -1.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6097 9.0601 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9507 10.3945 -0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0442 11.0171 -1.5431 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8034 10.3054 -2.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4676 8.9690 -2.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4040 12.4509 -1.6185 N 0 3 0 0 0 0 0 0 0 0 0 0 8.4875 13.0016 -2.7017 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6166 13.0800 -0.5975 O 0 5 0 0 0 0 0 0 0 0 0 0 5.9751 0.7667 -0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7595 0.3184 -0.2251 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7445 1.1313 -0.7463 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4633 0.7144 -0.7129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1890 -0.3649 -0.2315 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3714 1.5888 -1.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0793 0.9160 -1.1189 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0884 1.5336 -1.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0276 2.7907 -2.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1834 3.3965 -2.6128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4016 2.7575 -2.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4664 1.5083 -1.8818 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3137 0.8946 -1.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6615 3.4239 -2.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3042 4.9607 -1.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6049 4.9031 -0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1637 3.5734 -1.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1106 2.9335 0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8100 2.9912 -1.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3371 2.0214 -0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1691 2.7375 0.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5917 5.1583 0.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5320 8.5766 0.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1407 10.9556 0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8781 10.7975 -3.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2802 8.4146 -3.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8029 0.0756 -0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9638 1.9943 -1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5608 1.7734 -2.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3538 2.5372 -0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0351 0.0399 -0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0770 3.2922 -2.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1364 4.3721 -3.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4194 1.0122 -1.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3649 -0.0812 -0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0898 4.0252 -2.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4266 4.0654 -3.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3792 2.6632 -3.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 7 8 2 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 22 23 2 3 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 49 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 50 1 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 35 57 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC00918893 $$$$ ZINC00919135 -OEChem-08230709453D 66 69 0 0 0 0 0 0 0999 V2000 -0.5085 2.0333 -1.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2005 3.0719 -0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0584 3.0667 0.7480 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9771 4.0065 -1.0397 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5595 5.0205 -0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6278 6.3206 -0.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2004 7.3258 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7081 7.0302 1.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6437 5.7292 1.7698 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0719 4.7238 0.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0090 3.4512 1.4745 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0506 2.6192 1.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0309 1.3124 1.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0915 0.4688 1.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1718 0.9252 0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1916 2.2253 0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1363 3.0749 0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1563 5.4308 3.0428 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2769 6.0402 3.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8736 6.8046 2.7492 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7886 5.7720 4.8698 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2682 8.0135 2.0372 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4477 8.7623 2.8195 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0735 8.5773 2.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2414 9.3429 3.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7770 10.2863 4.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1462 10.4691 4.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9826 9.7095 3.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2662 8.6391 -0.4727 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7559 8.8717 -1.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1563 7.9486 -2.3842 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8061 10.2785 -2.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1316 6.6096 -1.9854 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8525 7.0602 -2.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0589 7.1141 -0.9318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2425 7.5685 -1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7516 7.9785 -2.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9613 7.9309 -3.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3393 7.4728 -3.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4733 2.4019 -1.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3930 1.1149 -0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1055 1.8319 -2.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1338 3.9788 -1.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1870 0.9552 2.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0767 -0.5483 1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9996 0.2638 0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0347 2.5781 -0.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1541 4.0914 0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7038 4.7860 3.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1267 5.0652 5.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8163 6.7049 5.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7927 5.3519 4.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6549 7.8377 2.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1716 9.2019 3.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1249 10.8813 5.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5620 11.2066 5.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0520 9.8524 3.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9593 9.3788 0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8770 10.5000 -2.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 10.3742 -2.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9324 10.9789 -1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4574 6.7978 0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8618 7.6071 -0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7682 8.3370 -2.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3614 8.2517 -4.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9562 7.4361 -4.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 29 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 18 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 45 1 0 0 0 0 15 16 2 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 62 1 0 0 0 0 36 37 1 0 0 0 0 36 63 1 0 0 0 0 37 38 2 0 0 0 0 37 64 1 0 0 0 0 38 39 1 0 0 0 0 38 65 1 0 0 0 0 39 66 1 0 0 0 0 M END > ZINC00919135 $$$$ ZINC00924631 -OEChem-08230709453D 62 66 0 0 0 0 0 0 0999 V2000 21.4403 1.8133 -1.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0855 2.3687 -1.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1153 2.1305 -2.2791 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8492 2.5655 -2.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8582 2.3666 -2.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5722 2.8085 -2.7515 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2710 3.4516 -1.5584 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2644 3.6546 -0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5488 3.2075 -0.8492 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9665 3.9007 -1.3141 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9138 3.1920 -1.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0951 2.2117 -2.4588 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5113 3.6175 -1.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3276 2.4735 -2.1695 S 0 0 0 0 0 0 0 0 0 0 0 0 8.8159 3.1876 -1.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6871 4.2569 -0.8622 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 4.4978 -0.6531 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7059 3.5997 -1.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5539 2.7331 -1.8815 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2018 1.6136 -2.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5752 0.5290 -2.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2240 -0.5696 -2.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5071 -0.5949 -4.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1363 0.4816 -4.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4843 1.5855 -4.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2005 3.5311 -1.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7366 2.6830 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2312 2.6143 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5035 1.4650 -0.0316 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8669 0.5334 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1703 1.8231 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0220 1.1119 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2219 1.7905 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2452 3.1780 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0821 3.8944 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1461 3.2280 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4381 3.6457 -0.0347 N 0 0 0 0 0 0 0 0 0 0 0 0 22.1803 1.9950 -0.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 21.3535 0.7410 -1.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 21.7524 2.3081 -2.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1723 3.4409 -1.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7734 1.8739 -0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0925 1.8664 -3.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8007 2.6536 -3.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0318 4.1584 0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3207 3.3614 -0.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8210 4.7217 -0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3325 4.6248 -1.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3887 3.6070 -0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3585 0.5461 -0.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7318 -1.4115 -2.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2359 -1.4569 -4.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3562 0.4591 -5.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9755 2.4262 -4.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 3.0794 -2.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7915 4.5373 -1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0860 3.1347 0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1456 1.6767 -0.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0094 0.0319 -0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1502 1.2385 -0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1924 3.6967 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1118 4.9740 -0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 10 11 1 0 0 0 0 10 47 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 15 1 0 0 0 0 15 19 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 23 24 2 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 37 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 35 2 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 36 37 1 0 0 0 0 M END > ZINC00924631 $$$$ ZINC00925406 -OEChem-08230709453D 67 70 0 1 0 0 0 0 0999 V2000 -1.1883 7.9038 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1497 8.3352 0.3429 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9128 8.3462 -0.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0132 9.7155 0.9321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1424 9.8520 2.1270 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0640 10.7982 0.1311 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1685 12.0665 0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5083 13.1678 0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2791 14.4183 0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6295 14.5855 1.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3041 13.4739 2.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0726 12.2279 1.7049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8746 15.9224 2.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5845 16.0530 3.2378 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2441 17.1320 1.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6292 7.1694 1.6418 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8602 5.7137 0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7031 5.6050 -0.6227 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9603 4.4023 -0.9956 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2852 3.6731 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2372 4.4828 1.1379 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5164 4.1239 2.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7037 3.2110 3.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9822 2.8536 4.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0672 3.4158 5.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8760 4.3329 4.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6018 4.6862 3.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 3.0683 6.3715 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4633 2.1184 6.9843 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6521 2.2116 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4444 1.4024 0.1963 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5338 0.0060 0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7661 -0.6133 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8541 -1.9914 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 -2.7571 0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5216 -2.1395 0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6107 -0.7614 0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7972 -4.1142 0.2604 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0974 -4.6832 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9515 7.8929 0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4771 8.6059 -1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0896 6.9055 -0.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2624 10.6944 -0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2121 13.0373 -0.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8015 15.2727 0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0059 13.5982 3.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5925 11.3701 2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3695 16.8391 0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0236 17.7725 1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3226 17.6857 2.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1437 2.7769 2.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3530 2.1394 4.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7205 4.7704 4.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2315 5.4002 2.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4847 1.1870 6.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7907 1.9301 8.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4475 2.5137 6.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3547 2.0021 0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1133 1.9659 -0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4176 1.8345 0.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6559 -0.0173 -0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8131 -2.4731 -0.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4115 -2.7365 0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5701 -0.2806 0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5086 -4.3744 -0.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7503 -4.3387 0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0252 -5.7703 0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 16 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 9 45 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 30 1 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 61 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 35 36 2 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 36 63 1 0 0 0 0 37 64 1 0 0 0 0 38 39 1 0 0 0 0 39 65 1 0 0 0 0 39 66 1 0 0 0 0 39 67 1 0 0 0 0 M END > ZINC00925406 $$$$ ZINC00925407 -OEChem-08230709453D 67 70 0 1 0 0 0 0 0999 V2000 2.7037 -4.5438 -1.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9002 -3.8890 0.1364 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1859 -4.3075 0.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6791 -2.4029 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6235 -1.6608 -0.1496 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4320 -1.8986 0.1004 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2372 -0.5191 0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1144 0.0248 -0.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0816 1.3816 -0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8502 2.2208 0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9784 1.6691 0.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1659 0.3112 0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6450 3.6749 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3771 4.1443 -0.3391 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 4.5839 0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5844 -4.2040 0.7197 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5207 -5.9548 0.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4885 -6.7292 0.6650 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7928 -7.9536 0.9098 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0271 -8.0356 1.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5387 -6.7654 1.3284 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8366 -6.3760 1.6953 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9257 -6.7952 0.9438 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2017 -6.4073 1.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3961 -5.6082 2.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3083 -5.1937 3.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0316 -5.5765 2.8131 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6531 -5.2315 2.7746 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7262 -5.6945 1.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7580 -9.2956 1.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4180 -9.8589 0.5263 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1637 -11.0378 0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2829 -11.6710 1.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0142 -12.8376 1.9753 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6393 -13.3704 0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5252 -12.7358 -0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7895 -11.5721 -0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3643 -14.5160 0.9658 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4396 -15.1163 2.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4180 -4.1253 -1.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8636 -5.6187 -1.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6894 -4.3541 -1.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6699 -2.4961 0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6036 -0.6232 -0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9508 1.8030 -0.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6991 2.3125 1.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0351 -0.1152 1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5071 4.0435 0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9853 5.3258 -0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3140 5.0884 1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7747 -7.4210 0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0487 -6.7297 0.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4601 -4.5713 4.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1848 -5.2541 3.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6721 -5.3230 2.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7370 -6.7844 1.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5878 -5.3293 0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5057 -9.0637 2.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0478 -10.0196 2.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3382 -9.4147 -0.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8005 -11.2535 2.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1033 -13.3326 2.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0120 -13.1514 -1.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7007 -11.0781 -1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8940 -14.4150 2.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4363 -15.3714 2.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0460 -16.0205 2.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 16 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 9 45 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 30 1 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 61 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 35 36 2 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 36 63 1 0 0 0 0 37 64 1 0 0 0 0 38 39 1 0 0 0 0 39 65 1 0 0 0 0 39 66 1 0 0 0 0 39 67 1 0 0 0 0 M END > ZINC00925407 $$$$ ZINC00925443 -OEChem-08230709453D 66 69 0 1 0 0 0 0 0999 V2000 0.8724 -4.2561 0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7700 -2.7527 0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4591 -2.1427 0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5565 -0.7652 0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5821 0.0076 0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8144 -0.6086 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9054 -1.9864 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4871 1.4010 0.2187 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6889 2.2145 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3166 3.6746 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9748 4.3998 -0.9878 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7179 5.6024 -0.6147 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8921 5.7152 0.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2802 4.4870 1.1415 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5787 4.1328 2.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7786 3.2184 3.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0762 2.8656 4.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1676 3.4338 5.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9639 4.3524 4.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6706 4.7011 3.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4567 3.0907 6.3634 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5946 2.1391 6.9904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6683 7.1725 1.6466 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1666 8.3329 0.3512 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9191 8.3449 -0.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1777 7.8947 -0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0326 9.7142 0.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1074 9.8533 2.1353 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0682 10.7950 0.1342 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1653 12.0634 0.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5034 13.1663 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2732 14.4170 0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 14.5827 1.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2948 13.4696 2.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0623 12.2234 1.7135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8745 15.9198 2.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6560 16.0613 3.1798 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1562 17.1160 1.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7437 -4.6427 -0.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8518 -4.5485 0.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0959 -4.6645 0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3440 -2.7441 0.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5167 -0.2893 0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7009 -0.0107 -0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8639 -2.4660 -0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3752 1.8300 0.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4032 2.0100 0.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1382 1.9681 -0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0738 2.7796 2.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4568 2.1502 4.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8135 4.7945 4.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2906 5.4162 2.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9366 1.9548 8.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5775 2.5303 7.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6122 1.2063 6.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9302 7.8828 0.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4798 8.5935 -1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0807 6.8956 -0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2565 10.6897 -0.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2018 13.0369 -0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7893 15.2726 0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9912 13.5928 3.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5760 11.3645 2.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6985 17.5078 0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0181 17.8628 2.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8163 16.8073 1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 33 34 2 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 64 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 M END > ZINC00925443 $$$$ ZINC00925444 -OEChem-08230709453D 66 69 0 1 0 0 0 0 0999 V2000 9.4404 -14.6359 0.9772 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6374 -13.3663 0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5243 -12.7345 -0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7888 -11.5711 -0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1623 -11.0356 0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2823 -11.6699 1.8673 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0150 -12.8359 1.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4180 -9.8589 0.5263 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7580 -9.2956 1.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0271 -8.0356 1.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7928 -7.9536 0.9098 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4885 -6.7292 0.6650 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5207 -5.9548 0.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5387 -6.7654 1.3284 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8366 -6.3760 1.6953 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9257 -6.7952 0.9438 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2017 -6.4073 1.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3961 -5.6082 2.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3083 -5.1937 3.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0316 -5.5765 2.8131 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6531 -5.2315 2.7746 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7262 -5.6945 1.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5844 -4.2040 0.7197 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9002 -3.8890 0.1364 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1859 -4.3075 0.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7037 -4.5438 -1.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6791 -2.4029 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6235 -1.6608 -0.1496 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4320 -1.8986 0.1004 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2372 -0.5191 0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1144 0.0248 -0.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0816 1.3816 -0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8502 2.2208 0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9784 1.6691 0.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1659 0.3112 0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6450 3.6749 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3771 4.1443 -0.3391 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 4.5839 0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4758 -14.3900 1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0241 -15.2555 1.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4021 -15.1804 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0119 -13.1512 -1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7006 -11.0784 -1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8001 -11.2538 2.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1053 -13.3318 2.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3382 -9.4147 -0.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5057 -9.0637 2.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0478 -10.0196 2.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7747 -7.4210 0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0487 -6.7297 0.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4601 -4.5713 4.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1848 -5.2541 3.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6721 -5.3230 2.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7370 -6.7844 1.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5878 -5.3293 0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6894 -4.3541 -1.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4180 -4.1253 -1.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8636 -5.6187 -1.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6699 -2.4961 0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6036 -0.6232 -0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9508 1.8030 -0.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6991 2.3125 1.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0351 -0.1152 1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5071 4.0435 0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9853 5.3258 -0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3140 5.0884 1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 33 34 2 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 64 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 M END > ZINC00925444 $$$$ ZINC00928714 -OEChem-08230709453D 60 63 0 0 0 0 0 0 0999 V2000 2.6159 6.1332 3.9308 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1485 5.2276 2.8186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0013 4.4870 2.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 4.6659 2.5775 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2334 3.6258 1.1708 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1604 3.0263 0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0809 3.6463 0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1421 3.0489 -0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 1.8348 -0.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2778 1.2176 -0.8063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3368 1.8101 -0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6847 1.1363 -0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3954 3.6707 -0.1996 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5180 2.9254 -0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4440 1.7155 -0.2104 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8650 3.5953 -0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1648 2.3360 -0.0569 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.5891 3.3681 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7947 2.8152 0.0875 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.8699 3.5958 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6858 4.9926 0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4504 5.4799 0.1555 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4388 4.6873 0.0860 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.8513 5.9034 0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0418 5.5798 -0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1254 6.4297 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0290 7.6058 0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8489 7.9347 1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7602 7.0903 1.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2297 3.0095 0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2258 3.6143 0.9798 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4918 3.0665 1.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7706 1.9134 0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7852 1.3059 -0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5170 1.8475 -0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1122 5.5266 4.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4457 6.6689 4.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9103 6.8494 3.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8541 4.5115 3.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6523 5.8343 2.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1443 3.4217 0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2205 4.5922 0.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7823 1.3714 -1.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4176 0.2721 -1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2694 1.4704 -0.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2081 1.3954 0.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5513 0.0556 -0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4564 4.6381 -0.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9171 4.1885 0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0044 4.2452 -0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1168 4.6641 -0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0493 6.1782 -0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8786 8.2697 0.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7797 8.8541 1.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8396 7.3479 1.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0080 4.5121 1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2651 3.5362 1.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7617 1.4858 0.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0090 0.4062 -1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7486 1.3726 -1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 41 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 9 43 1 0 0 0 0 10 11 1 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 30 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 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 27 28 2 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 33 34 2 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 M END > ZINC00928714 $$$$ ZINC00933464 -OEChem-08230709453D 61 64 0 0 0 0 0 0 0999 V2000 8.6718 0.7020 -3.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7093 0.7059 -2.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4530 0.5937 -1.1186 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7425 0.5822 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3611 0.6768 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6365 0.6651 1.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2987 0.5634 2.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6793 0.4625 2.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4042 0.4747 1.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8023 0.3794 1.2956 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4040 -0.3757 2.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7395 -0.9090 3.1052 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8591 -0.5547 2.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5920 -1.2896 3.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9335 -1.1843 2.6999 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9604 -0.3997 1.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7079 -0.0271 1.3057 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5885 0.5579 3.5735 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3325 0.4508 4.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3703 0.4612 5.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2380 0.7614 1.1585 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5473 0.1934 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1402 -0.3321 -0.7729 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0747 0.2089 0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2308 -0.7720 0.7355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0057 -0.4024 0.5457 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0159 0.8149 -0.1443 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2579 1.1853 -0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7786 2.6221 -1.1981 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1591 1.5256 -0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1523 2.9140 -0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2783 3.6114 -0.9165 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4156 2.9284 -1.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4273 1.5456 -1.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3024 0.8425 -0.9275 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6812 -2.0264 1.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1046 0.7876 -4.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3580 1.5446 -3.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2386 -0.2290 -3.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0231 -0.1367 -2.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1425 1.6369 -2.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8479 0.7602 -0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1923 0.3792 3.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3367 0.8569 0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2129 -1.8444 3.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7842 -1.6436 3.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8455 -0.1226 1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8986 -0.4806 4.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0193 1.2933 4.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8042 1.3927 5.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6834 -0.3813 5.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9378 0.3795 6.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7677 1.2368 1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2660 3.4480 -0.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2721 4.6914 -0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2965 3.4759 -1.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3171 1.0149 -1.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3120 -0.2374 -0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7753 -2.8353 0.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6462 -1.8501 1.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9478 -2.3013 2.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 7 8 2 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 44 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 45 1 0 0 0 0 15 16 2 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 28 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 36 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 33 34 2 0 0 0 0 33 56 1 0 0 0 0 34 35 1 0 0 0 0 34 57 1 0 0 0 0 35 58 1 0 0 0 0 36 59 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 M END > ZINC00933464 $$$$ ZINC00933943 -OEChem-08230709453D 62 65 0 1 0 0 0 0 0999 V2000 -4.8715 -0.3145 9.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9609 -1.4124 8.1298 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9701 -1.8325 7.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8908 -2.4981 8.6068 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0342 -2.5372 8.2046 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4517 -3.4257 9.4805 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3379 -4.3646 10.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8944 -5.6524 10.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7618 -6.5782 10.8111 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0985 -6.2299 11.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5415 -4.9347 10.7457 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6658 -4.0140 10.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0327 -7.2197 11.5934 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2103 -6.9489 11.6996 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5284 -8.5719 12.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5953 -0.7095 6.5872 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2783 0.3908 6.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1796 0.5782 6.8819 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4379 1.4517 6.3002 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0118 1.8724 5.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2090 1.2159 5.0989 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1632 1.3576 4.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8320 2.5630 3.9176 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7672 2.7015 2.9105 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0460 1.6371 2.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3851 0.4336 2.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4449 0.2910 3.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4632 2.8960 4.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6824 2.2398 3.2473 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1112 3.0261 2.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2936 4.3993 2.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 5.1965 1.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0469 4.6274 0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 3.2587 0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3377 2.4539 1.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1511 1.1072 1.2575 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6497 0.5892 0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8624 0.1056 9.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4895 -0.7378 10.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1990 0.4708 8.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5185 -3.4394 9.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8645 -5.9214 10.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4158 -7.5759 11.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5714 -4.6617 10.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0064 -3.0148 10.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5592 -8.6563 11.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6551 -8.6783 13.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0933 -9.3515 11.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6181 3.3932 4.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2846 3.6405 2.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7810 1.7462 1.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6047 -0.3959 1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9291 -0.6493 3.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8372 3.6044 4.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2879 3.4286 3.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8899 4.8463 3.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 6.2662 1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4954 5.2535 -0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8344 2.8166 -0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7181 -0.4948 0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6487 1.0220 0.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1932 0.8453 -0.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 16 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 41 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 9 43 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 28 1 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 25 26 2 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 33 34 2 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 60 1 0 0 0 0 37 61 1 0 0 0 0 37 62 1 0 0 0 0 M END > ZINC00933943 $$$$ ZINC00935686 -OEChem-08230709453D 69 72 0 1 0 0 0 0 0999 V2000 8.1802 3.7363 0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4527 2.2308 0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2151 1.5219 0.0944 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2803 0.1630 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5082 -0.4714 0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5751 -1.8571 0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4070 -2.6105 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1789 -1.9765 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1119 -0.5902 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8687 0.0517 -0.0736 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7853 -0.4979 0.5099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8680 -1.5890 1.0398 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4964 0.2258 0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3723 -0.3406 1.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1726 0.3403 1.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0819 1.5818 0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1922 2.1490 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3981 1.4789 -0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4727 -3.9694 0.0854 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2356 -4.6784 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5085 -6.1838 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8190 -2.4994 0.2645 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8073 -1.9589 1.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6488 -0.8779 1.5313 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1095 -2.6976 1.1771 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9121 -3.6949 1.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8137 -2.8131 -0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9453 -1.9827 2.0894 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8840 -2.7006 2.7574 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6549 -2.0841 3.7412 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6021 -2.7924 4.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8009 -4.1468 4.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8098 -4.9316 4.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9547 -6.2418 4.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1433 -6.8067 3.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2835 -7.9826 3.2263 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2206 -6.0816 2.8594 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0256 -4.7748 3.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0638 -4.0414 2.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6643 -4.3028 5.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6732 4.0048 -0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5492 3.9996 1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1242 4.2771 0.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9597 1.9624 1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0837 1.9675 -0.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4141 0.1127 0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2732 -2.5607 -0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7882 0.8916 -0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4416 -1.3100 1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6979 -0.0968 1.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8609 2.1086 0.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1146 3.1182 -0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2641 1.9227 -0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6027 -4.4186 0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7303 -4.4065 -0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0138 -6.4557 0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5648 -6.7246 -0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1413 -6.4436 -0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9679 -3.3327 -0.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0110 -1.8159 -0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7555 -3.3474 -0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1761 -3.3585 -0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5019 -1.0389 3.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1963 -2.3094 5.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6892 -6.8492 5.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4594 -4.5131 1.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1706 -4.4058 6.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6327 -4.8021 5.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8077 -3.2458 5.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 46 1 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 7 8 2 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 48 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 16 17 2 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 23 1 0 0 0 0 22 59 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 29 1 0 0 0 0 29 39 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 63 1 0 0 0 0 31 32 1 0 0 0 0 31 64 1 0 0 0 0 32 38 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 40 1 0 0 0 0 34 35 1 0 0 0 0 34 65 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 66 1 0 0 0 0 40 67 1 0 0 0 0 40 68 1 0 0 0 0 40 69 1 0 0 0 0 M END > ZINC00935686 $$$$ ZINC00938868 -OEChem-08230709453D 60 63 0 1 0 0 0 0 0999 V2000 14.1768 -9.3165 0.8252 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9127 -9.4293 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8966 -10.3990 0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0057 -10.1035 -0.7868 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3126 -9.1171 -1.4149 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4842 -8.6127 -0.9962 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1305 -7.4949 -1.4902 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4557 -6.6285 -2.7297 S 0 0 0 0 0 0 0 0 0 0 0 0 12.0911 -7.5686 -3.7310 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3324 -5.5407 -2.9893 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9554 -5.9323 -2.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9651 -4.6840 -1.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7908 -4.1355 -1.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5994 -4.8393 -1.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5939 -6.0952 -1.7607 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7707 -6.6357 -2.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4081 -4.2866 -0.6853 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2173 -2.9532 -0.7294 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0352 -2.2412 -1.2728 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9877 -2.3468 -0.1037 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0978 -2.8202 -0.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0241 -2.5674 1.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9544 -0.9452 -0.3801 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7373 -0.3416 -0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6142 -1.0585 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3775 -0.4486 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2558 0.8889 -0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3841 1.6045 -0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6192 0.9909 -0.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9267 1.5480 -0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8036 2.8852 -0.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4344 3.4946 -0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5534 2.7777 -0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4371 1.4500 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2032 0.8320 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8515 -11.5557 1.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9892 -8.7021 1.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4979 -10.3103 1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9577 -8.8557 0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9792 -7.2181 -1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8920 -4.1371 -1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7990 -3.1601 -0.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6697 -6.6468 -1.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7664 -7.6104 -2.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7195 -4.8632 -0.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9140 -2.0940 1.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1348 -2.1288 1.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0495 -3.6365 1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7092 -2.0947 0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5042 -1.0068 0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2921 2.6397 -1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4946 1.5462 -1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6761 3.4449 -0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5303 4.5321 -0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5209 3.2575 -0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3135 0.8961 0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1134 -0.2045 0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3371 -12.4223 0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3710 -11.2830 2.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8136 -11.7984 1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 6 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 36 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 40 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 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 17 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 33 34 2 0 0 0 0 33 55 1 0 0 0 0 34 35 1 0 0 0 0 34 56 1 0 0 0 0 35 57 1 0 0 0 0 36 58 1 0 0 0 0 36 59 1 0 0 0 0 36 60 1 0 0 0 0 M END > ZINC00938868 $$$$ ZINC00942851 -OEChem-08230709453D 67 69 0 0 0 0 0 0 0999 V2000 6.6469 12.1337 10.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8266 11.8746 9.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0183 11.3580 10.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2138 13.1768 8.9437 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4274 10.8298 8.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5733 11.4918 7.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4413 12.4479 6.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4335 12.2735 8.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9997 10.4320 6.6153 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1889 10.7943 5.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6619 9.8247 4.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9468 8.4865 4.9541 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7560 8.1251 6.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2856 9.0990 6.8459 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4296 7.5308 4.1380 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7653 6.1737 4.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1064 5.2627 3.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4172 5.7297 2.5486 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2830 3.9291 3.5133 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7338 3.0889 2.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6420 3.5186 1.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0998 2.6867 0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6490 1.4270 0.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7341 0.9982 1.9224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2797 1.8235 2.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9580 0.3688 -0.6171 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4861 1.2107 -1.6601 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1115 -0.5462 0.0652 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2016 -0.5208 -1.2530 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8836 -1.4246 -0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6596 -2.3334 -1.0292 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3251 -3.2116 -0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2028 -3.1728 1.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3826 -2.2092 1.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7446 -1.3608 0.8590 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2935 11.1872 10.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9665 12.7845 11.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8402 12.6140 10.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8588 11.1734 9.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3027 12.1023 11.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7425 10.4303 10.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3195 13.6515 8.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6905 13.8480 9.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9073 12.9586 8.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8544 10.0367 9.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3244 10.4071 8.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1306 12.4151 5.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3255 13.4622 7.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4862 12.1474 6.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9167 11.6321 8.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8400 13.1414 8.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7317 12.6042 7.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9676 11.8362 5.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0288 10.1082 3.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9757 7.0837 6.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9198 8.8186 7.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4164 5.9235 5.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8468 6.0477 4.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7908 3.5518 4.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9946 4.5021 0.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0282 3.0203 -0.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3771 0.0155 2.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3497 1.4864 3.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4520 -0.4085 -2.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9559 -3.9502 -0.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7315 -3.8808 1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2653 -2.1522 2.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 6 1 0 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 47 1 0 0 0 0 7 48 1 0 0 0 0 7 49 1 0 0 0 0 8 50 1 0 0 0 0 8 51 1 0 0 0 0 8 52 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 53 1 0 0 0 0 11 12 1 0 0 0 0 11 54 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 55 1 0 0 0 0 14 56 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 59 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 60 1 0 0 0 0 22 23 1 0 0 0 0 22 61 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 26 27 2 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 64 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 65 1 0 0 0 0 33 34 2 0 0 0 0 33 66 1 0 0 0 0 34 35 1 0 0 0 0 34 67 1 0 0 0 0 M END > ZINC00942851 $$$$ ZINC00943705 -OEChem-08230709453D 66 69 0 0 0 0 0 0 0999 V2000 10.6381 14.8533 -4.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9515 14.7808 -3.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8057 15.4799 -3.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5794 15.1069 -1.9405 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3929 14.2979 -1.5589 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2942 14.0192 -2.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3588 13.1423 -2.4203 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6213 12.3061 -1.0152 S 0 0 0 0 0 0 0 0 0 0 0 0 11.5677 13.2570 0.0394 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7559 11.4806 -1.2398 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2488 11.2247 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2831 9.9465 -1.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2089 9.0965 -1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0935 9.5265 -0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0598 10.8127 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1398 11.6558 -0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0036 8.6678 -0.2520 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2057 7.3426 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3351 6.9041 -0.0551 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0284 6.4057 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4973 5.0636 0.1182 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5559 4.0878 0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9406 2.7624 0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9818 1.7723 0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6397 2.1013 0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2538 3.4208 0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2087 4.4152 0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5958 1.0192 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2778 -0.3503 0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6351 1.1236 -0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8266 1.1832 1.7854 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7306 0.3808 2.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0215 0.5352 3.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4150 1.4845 4.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5106 2.2872 3.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2166 2.1364 2.7075 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0028 16.4704 -3.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2070 14.1094 -5.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5013 15.8477 -5.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7025 14.6553 -4.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9520 13.0168 -3.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1509 9.6125 -1.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2364 8.0982 -1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1920 11.1516 0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1162 12.6545 0.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1025 9.0261 -0.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4327 6.4866 -0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4150 6.6710 0.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9888 2.5049 0.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2808 0.7404 0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2049 3.6748 0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9067 5.4463 0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5228 -1.1330 0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8342 -0.4690 -0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9622 -0.4247 1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1493 2.0993 -0.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 1.0050 -1.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8801 0.3409 -0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4257 -0.3636 1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8374 -0.0887 3.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1363 1.6020 5.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8153 3.0319 4.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0726 2.7635 2.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4075 17.4716 -3.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0567 16.2097 -5.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9635 16.4465 -3.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 6 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 41 1 0 0 0 0 8 9 2 0 0 0 0 8 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 42 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 35 2 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 M END > ZINC00943705 $$$$ ZINC00973709 -OEChem-08230709453D 68 71 0 0 0 0 0 0 0999 V2000 9.3911 6.1035 -0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4363 6.5681 0.9427 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4148 6.1938 1.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3956 5.3992 1.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3461 5.0149 2.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3280 5.4402 3.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3526 6.2304 3.9256 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3967 6.6121 3.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3999 7.3937 3.5656 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2282 8.8082 3.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3383 6.6404 5.2223 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2372 6.2118 6.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2570 4.1675 1.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2713 3.8026 0.4300 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2457 3.7978 2.3994 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2231 3.1054 1.8332 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 1.7663 1.5048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3574 1.0602 0.9299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1375 1.6933 0.6773 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9742 3.0420 1.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0122 3.7388 1.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0282 0.9422 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9679 1.5787 -0.4739 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7777 2.8645 -0.9967 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8360 3.5820 -1.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9533 3.1144 -1.3538 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6315 4.9651 -1.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2917 4.8665 -3.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8658 3.8784 -4.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5578 3.7910 -5.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6680 4.6855 -6.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0895 5.6701 -5.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4016 5.7607 -4.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8953 5.7682 -1.8157 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9107 5.6641 -2.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0720 6.3972 -2.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2137 7.2420 -1.5048 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1960 7.3504 -0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0369 6.6133 -0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 5.6084 -1.2903 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3928 5.0136 -0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4835 6.4697 -0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2625 6.4730 -0.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4102 5.0751 0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5160 5.1485 4.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1191 9.0817 2.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3355 9.1089 4.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0989 9.3130 3.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2165 5.1226 6.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3485 6.6075 7.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3066 6.5783 5.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3347 1.2777 1.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4895 0.0191 0.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0345 3.5364 0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8855 4.7800 1.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0466 -0.1376 0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1156 3.2384 -1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5578 3.1770 -3.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0094 3.0215 -6.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4245 4.6149 -7.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6059 6.3687 -5.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0504 6.5300 -3.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7983 5.0072 -3.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8670 6.3128 -3.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1194 7.8176 -1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3066 8.0106 0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2417 6.6980 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 5.7061 -0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 44 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 22 23 2 3 0 0 0 22 56 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 34 1 0 0 0 0 27 40 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 31 32 2 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 33 62 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 63 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 37 38 2 0 0 0 0 37 65 1 0 0 0 0 38 39 1 0 0 0 0 38 66 1 0 0 0 0 39 67 1 0 0 0 0 40 68 1 0 0 0 0 M END > ZINC00973709 $$$$ ZINC00995045 -OEChem-08230709453D 67 71 0 0 0 0 0 0 0999 V2000 -10.1744 -1.6039 -4.8234 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8828 -2.6778 -3.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6892 -3.3732 -3.8597 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4216 -4.3583 -2.9276 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3473 -4.6474 -1.9425 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5429 -3.9553 -1.8929 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8086 -2.9672 -2.8224 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0062 -5.9030 -0.7543 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.9689 -6.7069 -1.2993 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2610 -6.4419 -0.3613 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3734 -5.1550 0.5807 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1697 -4.4490 0.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0571 -3.1858 1.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8693 -2.4890 0.9508 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7871 -3.0511 0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9014 -4.3118 -0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0873 -5.0111 -0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5823 -2.3442 0.1872 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4081 -3.0045 0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3951 -4.2194 0.2691 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1357 -2.2512 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1135 -0.8734 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1177 -0.1988 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2648 -0.8297 0.2169 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3355 -2.1518 0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1503 -2.9293 0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2291 -4.3159 0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4481 -4.9077 0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6163 -4.1488 0.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5753 -2.7980 0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1276 1.2717 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 1.9645 -0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0594 3.3336 -0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1454 4.0268 -0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3426 3.3455 -0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3406 1.9705 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5117 1.3018 0.0565 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7099 2.0804 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1504 5.3756 -0.5849 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1177 6.0144 -0.7465 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6794 -2.0445 -5.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8153 -0.8444 -4.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2396 -1.1459 -5.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9659 -3.1471 -4.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4893 -4.9018 -2.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2679 -4.1842 -1.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7409 -2.4237 -2.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8373 -5.2063 1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8986 -2.7488 1.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7816 -1.5069 1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0612 -4.7470 -0.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1747 -5.9935 -0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5928 -1.3793 0.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0351 -0.3246 -0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6701 -4.9139 0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5087 -5.9781 0.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5701 -4.6404 0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4904 -2.2245 0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0088 1.4284 -0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9887 3.8692 -0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2766 3.8877 -0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5702 1.4251 0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7967 2.6010 -0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6767 2.8091 0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9713 7.0881 -0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6146 5.6168 -1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7343 5.8255 0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 44 1 0 0 0 0 4 5 1 0 0 0 0 4 45 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 46 1 0 0 0 0 7 47 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 48 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 49 1 0 0 0 0 14 15 1 0 0 0 0 14 50 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 18 53 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 54 1 0 0 0 0 23 24 1 0 0 0 0 23 31 1 0 0 0 0 24 25 2 0 0 0 0 25 30 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 30 2 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 35 2 0 0 0 0 34 39 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 62 1 0 0 0 0 38 63 1 0 0 0 0 38 64 1 0 0 0 0 39 40 1 0 0 0 0 40 65 1 0 0 0 0 40 66 1 0 0 0 0 40 67 1 0 0 0 0 M END > ZINC00995045 $$$$ ZINC01054057 -OEChem-08230709453D 65 69 0 0 0 0 0 0 0999 V2000 -7.5063 -3.4641 -2.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2029 -3.5917 -1.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9666 -4.7008 -0.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7732 -4.8208 0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8098 -3.8260 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0524 -2.7108 -0.7912 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2456 -2.5997 -1.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6006 -3.9442 0.6927 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0740 -2.8520 1.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8532 -2.9170 1.8817 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3488 -1.8729 2.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0510 -0.7586 2.6237 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2745 -0.6877 2.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7851 -1.7356 1.4661 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0098 0.4751 2.2227 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5159 1.5412 2.9851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1475 1.7241 3.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6617 2.7836 3.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5427 3.6532 4.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9070 3.4698 4.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3980 2.4164 3.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7409 2.2368 3.4890 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5862 3.1723 4.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6796 2.9670 3.9976 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1114 4.0055 4.8791 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0335 -1.9510 3.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0183 -1.5157 2.1171 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4973 -2.4058 1.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3663 -2.0963 0.2957 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8720 -0.8419 0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8108 -0.5097 -0.7879 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2980 0.7760 -0.8569 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8669 1.7492 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9412 1.4459 1.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4358 0.1504 1.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4467 -0.2318 2.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 0.5751 2.9255 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9895 -3.8237 1.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2051 -2.8701 -1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3305 -2.9743 -3.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9259 -4.4555 -2.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7162 -5.4737 -0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5891 -5.6874 0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3070 -1.9336 -0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4331 -1.7350 -2.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1316 -4.7931 0.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8701 0.5521 1.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4613 1.0444 2.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1622 4.4751 5.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5907 4.1486 4.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3886 4.1762 3.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6297 2.9152 3.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3851 3.1393 5.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6713 4.9528 4.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7941 3.7743 5.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1982 4.0816 4.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0894 -1.3033 3.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2447 -2.9789 3.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1529 -1.2579 -1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0243 1.0311 -1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2611 2.7522 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6094 2.2069 1.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0553 -3.8960 0.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7289 -4.4911 0.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -4.1096 2.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 24 1 0 0 0 0 19 20 2 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 36 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 38 1 0 0 0 0 29 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 33 34 2 0 0 0 0 33 61 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 38 63 1 0 0 0 0 38 64 1 0 0 0 0 38 65 1 0 0 0 0 M END > ZINC01054057 $$$$ ZINC01073446 -OEChem-08230709453D 61 64 0 0 0 0 0 0 0999 V2000 -10.2682 5.5546 -4.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9504 4.7887 -4.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7817 5.7757 -4.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4837 5.0213 -4.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9500 4.7812 -5.5471 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7622 4.0901 -5.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0998 3.6342 -4.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6451 3.8745 -3.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8309 4.5713 -3.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8231 2.8911 -4.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1789 2.4443 -3.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9835 1.7484 -3.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4559 1.5240 -4.9533 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7392 0.8272 -5.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1922 0.6356 -6.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4768 1.1193 -7.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6916 1.7963 -7.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 2.0141 -6.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3334 2.6739 -5.8659 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2681 1.2584 -2.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7210 0.5632 -2.5337 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 1.5828 -1.1789 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 1.0975 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7107 1.6053 1.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0181 1.1061 2.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3388 -0.1002 3.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3327 -0.5602 4.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3550 0.1904 4.7276 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7085 1.3992 4.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0399 1.8571 3.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2081 -0.3938 6.1544 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0523 -1.8062 6.1707 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4839 0.2319 6.1494 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4014 0.1866 7.4790 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.2770 6.1013 -3.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3656 6.2567 -4.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1008 4.8514 -4.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9416 4.2420 -5.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8530 4.0865 -3.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7906 6.3224 -3.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8791 6.4779 -4.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4640 5.1349 -6.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3467 3.9026 -6.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1386 3.5197 -2.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2522 4.7616 -2.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6100 2.6402 -2.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3016 0.4473 -4.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1171 0.1018 -6.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8559 0.9546 -8.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2337 2.1646 -8.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5026 2.1376 -1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 0.0075 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0216 1.4646 -0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7148 2.6953 1.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7370 1.2382 1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1401 -0.6849 2.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 -1.5048 4.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5073 1.9856 4.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3161 2.8015 2.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6128 0.7393 7.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7175 -0.0261 8.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 45 1 0 0 0 0 10 19 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 12 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 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 16 17 2 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 31 32 2 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 M END > ZINC01073446 $$$$ ZINC01084391 -OEChem-08230709453D 61 64 0 1 0 0 0 0 0999 V2000 12.7283 16.7570 -4.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8119 15.6965 -4.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3571 14.6807 -4.9419 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5175 13.7070 -4.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1298 13.7489 -3.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5842 14.7736 -2.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4279 15.7412 -2.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2804 12.7660 -2.5913 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8726 12.8117 -1.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9633 11.6473 -0.8875 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3298 10.4667 -0.4750 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3008 9.7126 -0.3207 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2101 10.3755 -0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5988 11.6315 -1.0066 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7724 12.6843 -1.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8655 13.1675 -2.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0459 14.2004 -3.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1419 14.7613 -2.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0510 14.2859 -0.9561 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8637 13.2491 -0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5595 9.7614 -0.5734 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8714 8.0728 -0.0010 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5818 7.5877 -0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4504 8.1130 1.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5788 7.2982 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5185 7.8876 0.0192 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6006 5.9507 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3989 5.2305 0.0068 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4199 3.9328 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1558 3.1752 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1739 1.7786 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 -1.2225 1.7488 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2538 3.1304 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 3.8522 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1011 5.2099 0.0301 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1341 17.5839 -5.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3830 17.1209 -3.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3308 16.3332 -5.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6586 14.6490 -5.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1630 12.9138 -5.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2812 14.8116 -1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7848 16.5359 -2.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9605 12.0531 -3.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3437 13.7447 -0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7557 12.7549 -0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5749 12.7332 -3.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1147 14.5738 -4.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5055 15.5721 -2.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3440 14.7260 -0.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7919 12.8780 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6382 7.0961 1.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3853 8.6732 1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7400 8.5981 2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4484 5.4794 -0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3638 3.4080 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1156 1.2500 -0.0114 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 -2.1472 1.1908 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2015 3.6482 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1178 5.6078 -0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 48 1 0 0 0 0 18 19 2 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 36 61 1 0 0 0 0 M END > ZINC01084391 $$$$ ZINC01084393 -OEChem-08230709453D 61 64 0 1 0 0 0 0 0999 V2000 12.3492 18.2139 0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4744 16.9894 0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7735 16.7174 -0.7603 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9713 15.5959 -0.8377 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8690 14.7406 0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5704 15.0196 1.4182 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3749 16.1400 1.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0583 13.6057 0.1774 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9516 12.7047 1.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0224 11.5672 0.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3590 10.4274 0.4561 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3203 9.6864 0.3029 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2530 10.3175 0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6664 11.5422 1.1824 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8687 12.5588 1.7276 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7376 13.7711 1.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9463 14.7682 1.6004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2950 14.5642 2.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4283 13.3597 3.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2133 12.3567 2.9345 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6005 9.7060 0.7309 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8714 8.0728 -0.0010 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6210 7.5345 0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3606 8.2344 -1.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5788 7.2982 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5185 7.8876 0.0192 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6006 5.9507 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3989 5.2305 0.0068 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4199 3.9328 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1558 3.1752 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1739 1.7786 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 -1.2225 1.7488 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2538 3.1304 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 3.8522 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1011 5.2099 0.0301 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7639 19.0546 0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1813 18.0220 1.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7350 18.4506 -0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8532 17.3831 -1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4244 15.3839 -1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4896 14.3590 2.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9236 16.3553 2.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5658 13.4141 -0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5585 13.2533 2.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9373 12.3086 1.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2502 13.9328 0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8404 15.7100 1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6807 15.3470 3.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9185 13.2032 4.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3168 11.4160 3.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5237 7.2509 -1.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6110 8.7727 -2.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2956 8.7947 -1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4484 5.4794 -0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3638 3.4080 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1156 1.2500 -0.0114 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 -2.1472 1.1908 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2015 3.6482 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1178 5.6078 -0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 48 1 0 0 0 0 18 19 2 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 36 61 1 0 0 0 0 M END > ZINC01084393 $$$$ ZINC01090922 -OEChem-08230709453D 65 68 0 1 0 0 0 0 0999 V2000 1.2533 -0.7479 -0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0824 -0.0529 -0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1596 -0.6829 -0.1344 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3863 -0.0072 -0.0965 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4941 -0.6452 0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4440 -1.8268 0.6150 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7664 0.0889 0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8020 1.4719 0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9951 2.1514 0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1611 1.4722 0.6827 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1416 0.1078 0.8863 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9488 -0.5958 0.7741 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9264 -1.9693 0.9795 N 0 0 3 0 0 0 0 0 0 0 0 0 -6.2491 -2.8799 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0126 -3.1287 -0.9466 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7230 -2.3099 -2.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5860 -2.5349 -2.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7444 -3.5852 -2.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0371 -4.4074 -1.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1710 -4.1790 -0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5350 -2.5775 2.4692 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0545 -3.8976 2.2555 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7609 -1.5817 3.1238 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0353 -2.7290 3.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4788 -1.6765 4.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6577 -1.7907 4.8709 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3909 -2.9670 4.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9407 -4.0238 4.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7642 -3.9024 3.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5482 -3.0838 5.5143 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9506 -1.9557 6.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1657 1.3418 -0.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8395 1.6456 -2.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9137 2.9528 -2.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3233 3.9663 -1.8431 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3460 3.6788 -0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4259 2.3717 -0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0788 2.0889 0.9402 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7017 -0.5839 0.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1148 -1.8169 -0.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9094 -0.3456 -1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4384 0.9197 -0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8958 2.0068 0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0214 3.2196 0.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0908 2.0147 0.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0544 -0.4138 1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6122 -3.8248 0.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0203 -2.4328 -0.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3828 -1.4921 -2.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3572 -1.8923 -3.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8581 -3.7632 -3.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3796 -5.2279 -1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3997 -4.8213 0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9054 -0.7626 4.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0060 -0.9667 5.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5095 -4.9406 3.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4135 -4.7246 2.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0899 -1.0940 5.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8877 -2.1813 6.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1810 -1.7313 7.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3014 0.8578 -2.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4349 3.1870 -3.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3863 4.9874 -2.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8040 4.4748 -0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0341 1.9802 0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 2 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 44 1 0 0 0 0 10 11 2 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 18 19 2 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 61 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 35 36 2 0 0 0 0 35 63 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 37 38 1 0 0 0 0 38 65 1 0 0 0 0 M END > ZINC01090922 $$$$ ZINC01090925 -OEChem-08230709453D 66 69 0 1 0 0 0 0 0999 V2000 -6.4009 15.4561 -4.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2484 15.5044 -3.2958 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7626 14.3175 -2.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6461 14.2905 -2.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1545 13.0827 -1.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7743 11.9013 -1.9306 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8839 11.9251 -2.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3828 13.1307 -3.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1448 10.3624 -1.3473 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7736 10.5745 -1.0409 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5747 9.3716 -2.2707 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9051 10.0344 0.0869 N 0 0 3 0 0 0 0 0 0 0 0 0 -3.3239 10.5021 1.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4882 9.4040 1.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0628 8.5002 2.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2974 7.4898 3.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9549 7.3897 3.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3790 8.2969 2.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1457 9.3039 1.6394 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0937 9.3159 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3127 9.9826 0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4920 9.2667 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4719 7.8807 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2734 7.2020 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0699 7.9125 0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7838 7.1927 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7386 7.8149 0.0658 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7659 5.8450 0.0660 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5434 5.1608 0.0516 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5261 3.8628 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2401 3.1430 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2176 1.7455 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 1.1788 1.7810 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1718 3.1668 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0352 3.8557 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0458 5.2147 0.0300 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3461 3.8528 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5484 3.0806 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1728 14.8756 -5.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2251 14.9870 -3.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6839 16.4689 -4.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1614 15.2130 -1.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2855 13.0612 -0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3634 11.0007 -3.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2521 13.1491 -3.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6968 11.3732 1.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1230 10.7731 2.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1106 8.5811 3.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7474 6.7808 4.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3561 6.6026 3.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6699 8.2188 1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6957 10.0127 0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3370 11.0623 0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4370 9.7895 0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4010 7.3300 0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2637 6.1221 0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5993 5.3489 0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4541 3.3104 0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 1.1903 0.0183 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 2.1184 1.2485 -0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0569 5.6127 -0.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4095 3.7490 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5850 2.4472 0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5680 2.4567 -0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 8 46 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 17 18 2 0 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 23 24 2 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 60 1 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 34 35 2 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 37 63 1 0 0 0 0 38 39 1 0 0 0 0 39 64 1 0 0 0 0 39 65 1 0 0 0 0 39 66 1 0 0 0 0 M END > ZINC01090925 $$$$ ZINC01090958 -OEChem-08230709453D 67 70 0 1 0 0 0 0 0999 V2000 6.3090 -11.0642 -5.9081 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8199 -9.9917 -4.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5407 -9.1195 -5.4048 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4743 -10.0054 -3.6835 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8790 -8.9524 -2.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2289 -7.7300 -3.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6362 -6.6592 -2.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7051 -6.8046 -1.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3599 -8.0349 -1.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9420 -9.1017 -2.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1445 -5.6621 -0.5606 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3970 -4.6052 -0.4661 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0243 -4.6919 -0.7327 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2714 -3.5744 -0.7608 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7836 -2.4905 -0.5547 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8273 -3.6657 -1.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 -4.9145 -1.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8642 -4.9930 -1.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1084 -3.8387 -1.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6979 -2.5984 -1.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0593 -2.4987 -1.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6559 -1.2511 -1.0487 N 0 0 3 0 0 0 0 0 0 0 0 0 4.0883 -0.5189 -2.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4677 -0.9771 -2.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6184 -2.0346 -3.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8837 -2.4552 -3.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9983 -1.8182 -3.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8476 -0.7604 -2.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5823 -0.3402 -2.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8783 -0.5913 0.4537 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7822 -1.6602 1.3850 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0264 0.2414 0.3657 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5078 0.4717 0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5716 1.8042 0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4963 2.6384 0.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 2.1408 1.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2966 0.8048 1.6202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3725 -0.0266 1.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7012 2.9606 1.4901 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5698 4.3241 1.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3624 -10.7460 -6.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0363 -11.2349 -6.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1587 -11.9872 -5.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4030 -7.6185 -3.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1302 -5.7090 -2.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1894 -8.1506 -0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4444 -10.0542 -1.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0884 -5.7045 -0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6158 -5.5562 -0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7980 -5.8172 -1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3920 -5.9589 -1.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0506 -3.9109 -1.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1013 -1.7039 -1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1087 0.5491 -2.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3921 -0.7108 -3.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7476 -2.5325 -3.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0014 -3.2816 -4.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9869 -2.1499 -3.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7185 -0.2630 -2.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4646 0.4858 -1.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4613 2.1921 -0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5450 3.6781 0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5899 0.4151 2.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3266 -1.0668 1.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4027 4.3677 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4818 4.8669 1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2754 4.7778 1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 46 1 0 0 0 0 10 47 1 0 0 0 0 11 12 2 3 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 49 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 50 1 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 19 20 2 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 30 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 27 28 2 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 30 31 2 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 36 37 2 0 0 0 0 36 39 1 0 0 0 0 37 38 1 0 0 0 0 37 63 1 0 0 0 0 38 64 1 0 0 0 0 39 40 1 0 0 0 0 40 65 1 0 0 0 0 40 66 1 0 0 0 0 40 67 1 0 0 0 0 M END > ZINC01090958 $$$$ ZINC01090959 -OEChem-08230709453D 67 70 0 1 0 0 0 0 0999 V2000 15.3442 -6.3920 2.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0543 -6.1690 1.7772 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0592 -6.0962 0.5711 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8996 -6.0511 2.4521 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7611 -5.9613 1.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3417 -7.0446 0.9545 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1880 -6.9579 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4397 -5.7778 0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8686 -4.6885 0.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0206 -4.7863 1.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2047 -5.6802 -0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5111 -4.5830 -0.5768 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3374 -4.4903 -1.3362 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6173 -3.3511 -1.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9863 -2.4035 -0.6598 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3826 -3.2535 -2.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8836 -4.3778 -2.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7294 -4.2798 -3.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0581 -3.0709 -3.6312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5352 -1.9530 -2.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7007 -2.0306 -2.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1853 -0.9056 -1.5714 N 0 0 3 0 0 0 0 0 0 0 0 0 5.0038 0.0686 -2.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4429 -0.3787 -2.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9209 -1.1888 -3.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2409 -1.5994 -3.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0827 -1.1999 -2.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6048 -0.3893 -1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2848 0.0209 -1.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8380 -0.6654 0.0298 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4377 -1.9250 0.5520 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9219 0.0752 0.5739 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4239 0.3831 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5840 1.7557 0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4768 2.5801 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2036 2.0293 0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0458 0.6515 0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1561 -0.1684 0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8871 2.8379 0.2792 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6490 4.2464 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2776 -7.3177 3.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1678 -6.4622 1.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5200 -5.5575 3.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9209 -7.9561 0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8628 -7.8006 -0.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2958 -3.7729 0.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3503 -3.9466 2.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8771 -6.5215 -1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0432 -5.2459 -1.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4021 -5.3224 -2.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3452 -5.1497 -4.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1536 -3.0047 -4.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0040 -1.0158 -3.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9231 1.0426 -1.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6526 0.1430 -3.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2631 -1.5013 -4.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6143 -2.2327 -4.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1127 -1.5247 -2.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2625 -0.0775 -0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9112 0.6536 -0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5755 2.1838 0.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6023 3.6523 0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9443 0.2203 0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0337 -1.2409 0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1074 4.5482 -0.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6014 4.7748 0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0568 4.4907 1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 46 1 0 0 0 0 10 47 1 0 0 0 0 11 12 2 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 49 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 50 1 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 19 20 2 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 30 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 27 28 2 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 30 31 2 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 36 37 2 0 0 0 0 36 39 1 0 0 0 0 37 38 1 0 0 0 0 37 63 1 0 0 0 0 38 64 1 0 0 0 0 39 40 1 0 0 0 0 40 65 1 0 0 0 0 40 66 1 0 0 0 0 40 67 1 0 0 0 0 M END > ZINC01090959 $$$$ ZINC01102646 -OEChem-08230709453D 59 62 0 0 0 0 0 0 0999 V2000 2.7019 2.3911 5.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4045 2.4718 6.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2115 3.1439 7.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1347 2.9643 7.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6975 2.1745 6.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2508 1.8884 5.7626 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0949 1.7203 6.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6029 0.8527 7.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9461 0.4450 7.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7253 0.8688 6.5640 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2921 1.6809 5.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9751 2.1430 5.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5070 3.0514 4.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6018 4.2555 4.7053 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9732 2.5495 3.4284 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4223 3.4113 2.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 4.6603 2.8497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4131 5.5110 1.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3381 5.1189 0.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8009 3.8738 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3416 3.0148 1.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7975 1.7901 0.7629 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6881 1.4537 -0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2350 2.1204 4.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6025 -0.6424 8.7721 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.3004 -0.8065 8.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0741 -1.7198 9.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5311 -2.2112 10.0489 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4886 -2.0152 8.8037 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1199 -1.4458 7.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4440 -1.7320 7.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1512 -2.5708 8.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5350 -3.1337 9.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2099 -2.8622 9.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7653 0.3927 8.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1007 0.0278 9.5465 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5613 1.7818 4.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0159 3.3938 5.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4669 1.9393 5.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9509 3.7160 7.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6276 3.3708 8.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9705 1.5914 3.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0088 4.9693 3.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0507 6.4848 2.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0827 5.7872 -0.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7411 3.5707 -0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0871 0.4526 -0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6401 1.4803 -0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2535 2.1716 -1.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1812 1.4182 3.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2531 2.1459 4.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9529 3.1150 4.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7359 0.0935 8.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2885 -1.2258 7.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5706 -0.7874 7.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9316 -1.2969 6.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1893 -2.7876 8.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0935 -3.7876 10.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7305 -3.3022 10.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 40 1 0 0 0 0 4 5 2 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 19 20 2 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 32 33 2 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 35 36 3 0 0 0 0 M END > ZINC01102646 $$$$ ZINC01103996 -OEChem-08230709453D 65 68 0 1 0 0 0 0 0999 V2000 -5.6297 4.8068 2.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5290 4.4132 1.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9396 3.1670 1.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9299 2.8060 0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5103 3.6908 -0.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0964 4.9388 -0.5794 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1090 5.2982 0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4096 3.2972 -1.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9963 2.8017 -2.6786 N 0 0 3 0 0 0 0 0 0 0 0 0 -2.4639 1.4162 -2.7686 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8683 1.3240 -2.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9961 1.5958 -2.9279 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0791 1.3843 -2.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5436 0.9924 -0.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2000 0.9657 -0.9830 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2691 0.6789 0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9573 -0.4604 1.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5602 -0.6818 2.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0384 -0.8575 3.3340 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0090 -1.4402 0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5736 -1.3040 -0.6337 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6205 -2.4905 1.2446 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6288 -3.3582 0.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5397 -2.8549 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5596 -3.7125 -0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6678 -5.0743 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7557 -5.5788 0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7353 -4.7242 0.9994 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 -5.9119 -0.6146 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1310 3.8077 -3.9871 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1805 3.2885 -4.7922 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1457 5.1348 -3.4792 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6484 3.6438 -4.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4285 4.4707 -4.6657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5932 4.3392 -5.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6775 3.3871 -6.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5989 2.5634 -6.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5643 2.6921 -5.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9455 3.2469 -7.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1969 5.2854 3.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3070 5.5021 1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1813 3.9176 2.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2677 2.4756 2.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4692 1.8325 0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7655 5.6317 -1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5697 6.2717 0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8018 2.5135 -0.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7849 4.1649 -1.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4524 1.0959 -3.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8073 0.7725 -2.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0505 1.9139 -3.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1260 1.5074 -2.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0688 1.3261 0.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0284 -2.6450 2.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4572 -1.7934 -0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7102 -3.3211 -0.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8379 -6.6412 0.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5834 -5.1180 1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3612 5.2172 -3.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4360 4.9825 -5.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6648 1.8197 -7.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4071 2.0488 -6.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8959 3.8956 -8.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7985 3.5320 -6.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0594 2.2117 -7.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 51 1 0 0 0 0 13 14 2 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 53 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 3 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 30 31 2 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 36 37 2 0 0 0 0 36 39 1 0 0 0 0 37 38 1 0 0 0 0 37 61 1 0 0 0 0 38 62 1 0 0 0 0 39 63 1 0 0 0 0 39 64 1 0 0 0 0 39 65 1 0 0 0 0 M END > ZINC01103996 $$$$ ZINC01118658 -OEChem-08230709453D 62 64 0 1 0 0 0 0 0999 V2000 -0.2962 1.9210 -0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9827 2.2436 0.7642 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3375 1.4243 1.8837 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3688 0.3662 1.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1174 1.8626 2.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0916 1.6486 3.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1844 2.9203 3.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8802 3.1268 4.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4744 2.0600 5.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3772 0.7875 4.9961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6858 0.5818 3.8169 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2278 2.2841 6.8132 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9053 1.4483 6.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2362 2.3879 7.9738 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0042 2.4905 9.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9990 3.5260 6.7172 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1013 3.6949 7.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6002 2.4583 8.5478 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.8107 4.8374 7.3859 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0165 4.9676 8.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9156 3.9098 8.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1030 4.0399 8.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4019 5.2255 9.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5113 6.2825 9.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3198 6.1570 8.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9207 5.3895 10.3393 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.3344 4.0746 10.6842 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7193 6.4048 11.3129 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.0432 5.9740 9.2712 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.4297 5.2078 8.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6942 4.1624 7.8367 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.0387 3.4063 6.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1774 3.7260 6.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9206 4.8295 6.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5235 5.5405 7.5156 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4065 0.8586 -0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7628 2.1699 -0.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7559 2.5047 -1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8725 3.3060 0.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0417 1.9947 0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5771 1.2789 2.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6629 1.7003 1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1488 2.9207 2.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7164 3.7530 3.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9559 4.1208 5.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8412 -0.0460 5.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6096 -0.4124 3.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6022 1.5015 7.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6167 3.2754 7.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6237 1.6031 9.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2978 2.5645 10.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6382 3.3770 9.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7163 4.2267 6.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4853 5.5694 6.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6847 2.9851 7.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8007 3.2162 8.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7475 7.2071 9.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6244 6.9828 8.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4297 6.8533 9.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4373 2.5530 6.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4792 3.1279 5.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8133 5.1054 5.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 17 1 0 0 0 0 16 53 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 54 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 22 56 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 26 27 2 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 33 34 2 0 0 0 0 33 61 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 M END > ZINC01118658 $$$$ ZINC01120211 -OEChem-08230709453D 61 63 0 0 0 0 0 0 0999 V2000 -4.0457 5.5159 5.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5316 4.5022 4.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2381 4.9017 3.6779 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6351 4.1029 2.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3788 4.4323 2.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2341 3.6219 1.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4077 2.4769 0.8818 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6678 2.1508 1.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2767 2.9592 2.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2125 1.6553 -0.0661 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2131 0.0117 0.1366 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1345 -0.3681 0.3794 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9761 -0.5291 -0.9332 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1071 -0.3304 1.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4853 -0.4373 1.5801 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1894 -0.7006 2.7388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5109 -0.8681 3.9389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1263 -0.7653 3.9706 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4285 -0.4970 2.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2208 -1.1393 5.1137 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6757 -1.9235 6.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6120 -2.4703 5.8635 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3880 -2.1211 7.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6163 -2.9868 8.2129 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1213 -3.2696 9.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3373 -2.7295 9.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8455 -3.0135 11.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1492 -3.8451 11.9455 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9398 -4.3891 11.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4243 -4.1033 10.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7092 -4.1586 13.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0705 -4.8402 13.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8743 -2.8613 14.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0323 5.2113 5.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3586 5.5590 6.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1125 6.4998 4.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2187 4.4592 3.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4648 3.5184 4.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1203 5.3228 2.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 3.8785 0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1697 1.2630 1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2549 2.7033 2.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6455 2.0487 -0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0120 -0.3111 0.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2661 -0.7799 2.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5958 -0.8946 4.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6482 -0.4170 2.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1053 -0.7629 5.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3659 -2.5672 7.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5138 -1.1574 7.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8840 -2.0838 9.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7897 -2.5893 11.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3974 -5.0378 12.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4794 -4.5282 10.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0268 -4.8240 13.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7529 -4.1749 12.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4755 -5.0670 14.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9529 -5.7645 12.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9045 -2.3758 14.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2793 -3.0881 15.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5567 -2.1960 13.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 37 1 0 0 0 0 2 38 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 39 1 0 0 0 0 6 7 1 0 0 0 0 6 40 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 9 42 1 0 0 0 0 10 11 1 0 0 0 0 10 43 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 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 M END > ZINC01120211 $$$$ ZINC01125534 -OEChem-08230709453D 67 70 0 0 0 0 0 0 0999 V2000 17.4091 15.1473 2.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4136 14.5747 1.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3886 14.7110 0.5734 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2375 13.8518 0.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2825 13.2149 -0.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1824 12.5408 -0.9284 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0216 12.4886 -0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9703 13.1250 1.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0675 13.7966 1.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9060 11.8024 -0.6363 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1164 11.1252 0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3232 11.1874 1.4140 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9764 10.2908 -0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1108 9.5123 1.0818 S 0 0 0 0 0 0 0 0 0 0 0 0 8.8657 8.6255 0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6954 8.5996 -1.0959 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6923 7.8519 -1.3902 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1670 7.3602 -0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8922 7.8393 0.7520 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6723 7.5636 2.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9766 6.4394 -0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4195 5.0821 -0.2861 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4635 4.1180 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8228 2.7791 -0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8492 1.8009 -0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5177 2.1553 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1566 3.4891 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1268 4.4710 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4577 1.0862 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -0.2825 -0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 1.3497 -1.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8087 1.1055 1.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7212 0.2922 1.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1223 0.3142 2.8243 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6178 1.1413 3.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7049 1.9550 3.5562 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3005 1.9369 2.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5703 14.8730 3.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2727 14.7728 3.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4564 16.2350 2.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1828 13.2546 -1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2163 12.0491 -1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0661 13.0859 1.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0283 14.2862 2.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6976 11.8119 -1.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3664 9.5195 -0.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2832 10.9274 -0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2433 6.6822 2.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9982 8.4197 2.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 7.3838 2.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3057 6.6406 -1.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4487 6.6075 0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8628 2.5017 -0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1284 0.7584 -0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1154 3.7635 0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8446 5.5126 -0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3314 -1.0558 -0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5675 -0.2964 -1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8516 -0.4702 0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9437 2.3247 -0.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8694 1.3357 -2.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6333 0.5764 -1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3367 -0.3571 0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7300 -0.3180 3.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1527 1.1552 4.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0892 2.6045 4.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1499 2.5726 2.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 43 1 0 0 0 0 9 44 1 0 0 0 0 10 11 1 0 0 0 0 10 45 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 15 19 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 63 1 0 0 0 0 34 35 1 0 0 0 0 34 64 1 0 0 0 0 35 36 2 0 0 0 0 35 65 1 0 0 0 0 36 37 1 0 0 0 0 36 66 1 0 0 0 0 37 67 1 0 0 0 0 M END > ZINC01125534 $$$$ ZINC01139608 -OEChem-08230709453D 64 67 0 1 0 0 0 0 0999 V2000 6.7724 13.3469 -4.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8923 12.2948 -3.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4471 11.3205 -2.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6399 10.3554 -2.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2777 10.3651 -2.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7236 11.3366 -3.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5303 12.3043 -3.7135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2488 9.1350 -1.6021 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0825 8.0166 -1.3314 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0883 9.0407 -2.4167 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7511 9.7204 -0.1351 N 0 0 3 0 0 0 0 0 0 0 0 0 3.5467 9.4576 1.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 8.2416 1.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0255 8.3827 2.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5235 7.2673 3.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0087 6.0105 3.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9921 5.8704 2.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4893 6.9861 1.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3833 4.6097 3.8798 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5794 10.4604 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6249 11.8485 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4595 12.5814 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7632 11.9421 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8290 10.5667 0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3429 9.8101 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2802 8.3381 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3019 7.6831 0.0573 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9094 7.7180 0.2660 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9815 6.3213 0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9182 5.6380 0.9659 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9895 4.2609 0.9017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1247 3.5588 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1843 4.2415 -0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1167 5.6189 -0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1971 2.1614 0.0073 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9215 1.5255 -1.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7037 2.1653 -2.1558 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8901 0.0194 -1.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1228 12.9980 -5.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2030 14.2675 -4.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 13.5363 -3.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5113 11.3131 -2.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0733 9.5940 -1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 11.3416 -3.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0968 13.0656 -4.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5844 9.2808 0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4934 10.3185 1.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 9.3643 2.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7558 7.3773 4.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3710 4.8896 1.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2568 6.8768 0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5735 12.3542 -0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5002 13.6601 -0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6695 12.5254 0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7848 10.0738 0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7157 8.2393 0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5910 6.1841 1.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7181 3.7296 1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4911 3.6950 -1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6117 6.1502 -1.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4456 1.6514 0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1198 -0.3292 -0.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5790 -0.3796 -0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1885 -0.3224 -2.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 45 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 23 24 2 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 62 1 0 0 0 0 38 63 1 0 0 0 0 38 64 1 0 0 0 0 M END > ZINC01139608 $$$$ ZINC01140010 -OEChem-08230709453D 67 70 0 1 0 0 0 0 0999 V2000 5.8652 -0.6754 -0.9451 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5948 0.2131 0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7525 1.6196 -0.1075 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8814 2.3833 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5918 3.5719 -0.4436 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3677 3.6103 -0.8333 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8029 2.4401 -0.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1369 2.0082 -1.0226 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5442 3.5867 -1.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0976 3.4525 -2.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5238 2.3939 -1.9361 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4431 4.5074 -2.6061 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8668 4.3581 -3.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7241 3.4743 -2.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0318 3.3179 -2.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5004 4.0315 -3.9565 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6586 4.9434 -4.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3268 5.1149 -4.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4858 6.0232 -4.8256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9617 6.7330 -5.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2727 6.5683 -6.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1149 5.6937 -5.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2137 1.9334 0.5468 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1314 0.9085 0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2645 1.9996 -0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8386 1.0972 -1.7231 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3924 3.4413 -1.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6132 2.8102 1.6503 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4567 2.3577 2.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8858 1.2220 2.5393 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8599 3.2425 3.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3735 4.5490 3.7814 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7502 5.3681 4.8256 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6162 4.9004 5.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1058 3.6079 5.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7332 2.7770 4.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0277 5.8025 6.9329 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2315 -0.3598 -1.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9124 -0.5867 -1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6443 -1.7127 -0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3015 -0.0314 1.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5780 0.0440 0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1383 3.8631 -2.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6396 4.3578 -0.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8822 5.3703 -2.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3770 2.8962 -1.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6858 2.6195 -2.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5185 3.8969 -4.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5326 6.1610 -4.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3137 7.4341 -6.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6258 7.1434 -7.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1288 5.5769 -6.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2254 1.6625 -0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6049 1.1156 -2.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7117 0.0766 -1.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8959 1.4564 -2.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6958 4.0842 -0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1410 3.4885 -1.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4315 3.7784 -1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2708 3.7165 1.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7009 4.9167 3.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3716 6.3780 4.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7815 3.2489 6.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1161 1.7683 4.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9272 6.3509 6.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2241 6.5073 7.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2292 5.2018 7.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 45 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 17 2 0 0 0 0 16 48 1 0 0 0 0 17 22 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 21 22 2 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 28 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 34 35 2 0 0 0 0 34 37 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 M END > ZINC01140010 $$$$ ZINC01140012 -OEChem-08230709453D 67 70 0 1 0 0 0 0 0999 V2000 6.1399 -0.1478 -1.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9382 0.3059 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3457 1.6457 -0.0012 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0087 2.8418 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1087 3.7840 0.0180 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9310 3.2694 0.0128 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0168 1.9594 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6716 0.8213 0.0005 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2804 1.9791 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0146 1.2083 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -0.0044 0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 1.8666 0.0178 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3883 1.1568 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5111 -0.0879 0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7006 -0.8037 0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7737 -0.2965 -0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6899 0.9695 -0.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4859 1.7098 -0.7789 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4023 2.9725 -1.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4796 3.4729 -2.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6658 2.7474 -2.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7815 1.5184 -1.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5033 3.0345 0.0029 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9895 2.0987 -0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9664 3.4580 1.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5946 2.3724 2.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4839 3.6535 1.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8593 4.0739 -0.9662 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0882 4.0871 -1.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9013 3.2367 -1.2140 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4475 5.1361 -2.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5143 6.1107 -2.8543 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8574 7.0893 -3.7642 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1199 7.1000 -4.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0480 6.1340 -3.9841 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7194 5.1527 -3.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4859 8.1689 -5.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8052 0.5489 -1.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5808 -1.1446 -1.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1773 -0.1711 -1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9008 0.3292 0.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2729 -0.3908 0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3268 2.6146 -0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3329 2.5982 0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2048 2.8336 0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6747 -0.5128 1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7739 -1.7774 0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6887 -0.8666 -0.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4892 3.5458 -1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4140 4.4464 -2.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5059 3.1668 -2.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7072 0.9678 -1.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4802 4.3937 1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0809 1.4367 2.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9246 2.6741 3.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5136 2.2331 2.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7487 4.4269 0.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8138 3.9553 2.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9701 2.7178 1.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2104 4.7525 -1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5270 6.1008 -2.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1375 7.8462 -4.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0318 6.1480 -4.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4447 4.3992 -2.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2369 7.8287 -6.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9304 9.0798 -5.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5552 8.3715 -5.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 45 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 17 2 0 0 0 0 16 48 1 0 0 0 0 17 22 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 21 22 2 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 28 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 34 35 2 0 0 0 0 34 37 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 M END > ZINC01140012 $$$$ ZINC01141449 -OEChem-08230709453D 63 66 0 1 0 0 0 0 0999 V2000 -7.9322 -1.9646 3.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5389 -1.7270 3.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9522 -2.6481 2.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6741 -2.4301 1.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9831 -1.2906 2.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5680 -0.3718 2.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8477 -0.5876 3.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3541 -1.0127 1.4429 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8241 -2.2872 1.1052 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7160 -0.1432 2.3680 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 -0.1701 0.0248 N 0 0 3 0 0 0 0 0 0 0 0 0 -2.6200 -0.8896 -1.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2593 -1.0177 -1.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8070 -0.0410 -2.7482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4432 -0.1551 -3.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2373 -1.2527 -3.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7817 -2.2327 -2.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4663 -2.1146 -1.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8050 -1.4000 -3.7767 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5094 1.2186 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7150 1.9089 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7214 3.2884 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5295 3.9960 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3242 3.3292 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3007 1.9321 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0145 1.2123 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 -0.0038 -0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1435 1.9017 0.0014 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 1.2214 0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4212 -0.0292 0.6898 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6263 -0.7005 0.7735 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7788 -0.1247 0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7309 1.1234 -0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5261 1.8011 -0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4776 3.0291 -0.9953 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7077 3.5612 -1.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6843 -2.0369 1.4073 N 0 3 0 0 0 0 0 0 0 0 0 0 4.7464 -2.6280 1.4860 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6701 -2.5456 1.8501 O 0 5 0 0 0 0 0 0 0 0 0 0 -7.8792 -2.5197 4.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4237 -1.0071 3.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5015 -2.5387 2.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4922 -3.5382 1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2156 -3.1500 1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0265 0.5164 3.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3062 0.1322 4.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0309 -1.8826 -1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2824 -0.3392 -1.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4287 0.8136 -2.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7983 0.6102 -4.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -3.0895 -1.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8219 -2.8794 -0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6481 1.3651 0.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6611 3.8205 0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5458 5.0758 0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3986 3.8855 0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1314 2.8691 -0.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5234 -0.4793 1.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7190 -0.6513 0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6330 1.5704 -0.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1127 2.8928 -2.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5286 4.5431 -1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4202 3.6534 -0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 46 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 23 24 2 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 31 37 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 M CHG 2 37 1 39 -1 M END > ZINC01141449 $$$$ ZINC01147908 -OEChem-08230709453D 63 66 0 1 0 0 0 0 0999 V2000 -7.9322 -1.9646 3.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5389 -1.7270 3.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9522 -2.6481 2.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6741 -2.4301 1.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9831 -1.2906 2.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5680 -0.3718 2.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8477 -0.5876 3.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3541 -1.0127 1.4429 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8241 -2.2872 1.1052 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7160 -0.1432 2.3680 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 -0.1701 0.0248 N 0 0 3 0 0 0 0 0 0 0 0 0 -2.6200 -0.8896 -1.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2593 -1.0177 -1.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8067 -0.0412 -2.7482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4436 -0.1561 -3.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2368 -1.2528 -3.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7819 -2.2322 -2.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4661 -2.1145 -1.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5094 1.2186 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7150 1.9089 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7214 3.2884 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5295 3.9960 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3242 3.3292 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3007 1.9321 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0145 1.2123 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 -0.0038 -0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1435 1.9017 0.0014 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 1.2214 0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4212 -0.0292 0.6898 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6263 -0.7005 0.7735 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7788 -0.1247 0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7309 1.1234 -0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5261 1.8011 -0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4776 3.0291 -0.9953 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7077 3.5612 -1.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6843 -2.0369 1.4073 N 0 3 0 0 0 0 0 0 0 0 0 0 4.7464 -2.6280 1.4860 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6701 -2.5456 1.8501 O 0 5 0 0 0 0 0 0 0 0 0 0 -7.8792 -2.5197 4.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4237 -1.0071 3.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5015 -2.5387 2.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4922 -3.5382 1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2156 -3.1500 1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0265 0.5164 3.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3062 0.1322 4.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0309 -1.8826 -1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2824 -0.3392 -1.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4282 0.8135 -2.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7992 0.6092 -4.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2121 -1.3444 -3.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4016 -3.0891 -1.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8216 -2.8796 -0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6481 1.3651 0.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6611 3.8205 0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5458 5.0758 0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3986 3.8855 0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1314 2.8691 -0.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5234 -0.4793 1.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7190 -0.6513 0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6330 1.5704 -0.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1127 2.8928 -2.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5286 4.5431 -1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4202 3.6534 -0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 45 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 16 17 2 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 22 23 2 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 36 1 0 0 0 0 31 32 2 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 M CHG 2 36 1 38 -1 M END > ZINC01147908 $$$$ ZINC01173878 -OEChem-08230709453D 65 68 0 1 0 0 0 0 0999 V2000 -3.5865 0.2585 -4.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9464 1.4715 -4.1082 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8060 1.3551 -3.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3127 0.0987 -3.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1569 -0.0228 -2.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5181 1.1120 -1.8854 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0270 2.3744 -2.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1345 2.4929 -2.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6867 3.4890 -1.7946 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1254 4.7502 -2.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6935 0.9887 -1.1307 N 0 0 3 0 0 0 0 0 0 0 0 0 2.9761 0.7683 -1.8033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5570 2.0937 -2.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9584 3.1213 -1.9854 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7416 2.1372 -2.8653 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3287 3.3724 -3.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0788 3.5185 -4.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6524 4.7377 -4.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4889 5.8136 -3.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7443 5.6667 -2.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1654 4.4495 -2.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0583 7.0124 -4.0647 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1843 7.3667 -3.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7780 6.4733 -2.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9252 6.8344 -1.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4764 8.0884 -2.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8838 8.9824 -2.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7393 8.6246 -3.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6317 1.0921 0.5209 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9360 1.4530 0.9543 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4827 1.8662 0.8367 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3288 -0.5319 1.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4258 -1.6198 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1929 -2.8942 0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8527 -3.0800 2.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7506 -1.9919 2.9411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9887 -0.7177 2.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8789 0.4476 3.3664 N 0 3 0 0 0 0 0 0 0 0 0 0 0.4511 0.3015 4.4974 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2162 1.5527 2.9810 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.9028 -0.3272 -5.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8631 -0.3159 -3.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4819 0.4932 -5.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8347 -0.7860 -3.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2232 -1.0022 -2.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5168 3.4708 -3.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7478 5.5540 -1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0805 4.8239 -3.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8803 4.8348 -1.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6641 0.2706 -1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8224 0.1434 -2.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1876 1.3133 -3.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2101 2.6797 -4.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2318 4.8527 -5.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6171 6.5046 -1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5855 4.3354 -1.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3456 5.4953 -2.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3896 6.1383 -1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3712 8.3701 -1.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3164 9.9612 -3.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2766 9.3234 -4.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6873 -1.4742 -0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2724 -3.7444 0.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6664 -4.0754 2.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4845 -2.1371 3.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 44 1 0 0 0 0 5 6 1 0 0 0 0 5 45 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 52 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 53 1 0 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 25 58 1 0 0 0 0 26 27 2 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 29 30 2 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 62 1 0 0 0 0 34 35 1 0 0 0 0 34 63 1 0 0 0 0 35 36 2 0 0 0 0 35 64 1 0 0 0 0 36 37 1 0 0 0 0 36 65 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 M CHG 2 38 1 40 -1 M END > ZINC01173878 $$$$ ZINC01188088 -OEChem-08230709453D 62 65 0 0 0 0 0 0 0999 V2000 -4.8250 -3.8003 -12.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5929 -5.1425 -12.3303 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0084 -5.3068 -11.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6670 -4.1970 -10.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0787 -4.3580 -9.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8150 -5.6411 -8.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1594 -6.7586 -9.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7541 -6.5893 -10.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0906 -7.6748 -11.3800 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1805 -5.8155 -7.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8612 -4.7764 -6.6037 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2582 -4.9421 -5.3500 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9267 -3.8630 -4.6138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1505 -2.7482 -5.0366 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2781 -4.0413 -3.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0422 -2.4184 -2.5305 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7800 -2.9119 -1.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9941 -4.1454 -0.6095 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5484 -4.1459 0.5497 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7283 -2.9126 0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2367 -2.0820 -0.0205 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2144 -0.6804 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3770 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1705 2.0860 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3796 1.4152 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4047 0.0342 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3401 -2.4946 2.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1876 -1.1827 2.6939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7593 -0.7941 3.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4862 -1.7041 4.6407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6426 -3.0144 4.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0669 -3.4121 3.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3559 -3.9042 4.9356 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4757 -5.2307 4.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0477 -1.3162 5.8167 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8484 0.0419 6.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2949 -3.8115 -13.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4813 -3.2981 -12.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8757 -3.2677 -12.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8666 -3.2046 -10.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8180 -3.4924 -8.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -7.7523 -9.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9847 -8.0041 -11.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9813 -6.8080 -6.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0793 -5.8335 -5.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6628 -4.5790 -3.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9426 -4.6099 -2.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9255 -0.5573 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9595 1.9037 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1534 3.1658 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3052 1.9716 -0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3493 -0.4892 -0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6217 -0.4723 2.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6402 0.2209 4.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1833 -4.4290 2.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9675 -5.1983 3.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0673 -5.8366 5.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4837 -5.6691 4.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7812 0.2363 6.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3471 0.2186 7.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2648 0.7067 5.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 42 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 9 44 1 0 0 0 0 10 11 2 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 46 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 28 1 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 25 26 2 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 54 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 31 32 2 0 0 0 0 31 36 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 33 56 1 0 0 0 0 34 35 1 0 0 0 0 35 57 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 36 37 1 0 0 0 0 37 60 1 0 0 0 0 37 61 1 0 0 0 0 37 62 1 0 0 0 0 M END > ZINC01188088 $$$$ ZINC01188747 -OEChem-08230709453D 66 69 0 1 0 0 0 0 0999 V2000 2.4583 -0.3142 4.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2594 0.5103 2.8566 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7953 0.0751 1.6847 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6395 0.8272 0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1829 0.3859 -0.6607 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8858 -0.8110 -0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0367 -1.5660 0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4976 -1.1203 1.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4367 -1.2590 -1.9070 N 0 0 3 0 0 0 0 0 0 0 0 0 4.0186 -2.5450 -2.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7394 -2.3617 -3.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5233 -2.4005 -2.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3488 -2.2287 -3.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3887 -2.0258 -4.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6188 -1.9931 -5.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7861 -2.1611 -4.6138 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.8470 -5.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8282 -1.6710 -6.6334 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0520 -1.8792 -4.7917 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2439 -1.8055 -5.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3144 -1.0069 -6.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4881 -0.9375 -7.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6005 -1.6557 -6.9747 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5347 -2.4524 -5.8356 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3566 -2.5263 -5.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6259 -3.1579 -5.4344 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4860 -3.9550 -4.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7573 -1.5816 -7.6872 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7533 -0.7446 -8.8454 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5614 -0.3353 -2.6971 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4428 0.9819 -2.1773 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4230 -0.6231 -4.0818 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1506 -0.9252 -2.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7207 -1.9950 -2.8808 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9675 -2.4578 -2.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6442 -1.8508 -1.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0744 -0.7806 -0.7985 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8275 -0.3178 -1.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0188 -1.2960 3.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5263 -0.4230 4.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9816 0.1473 4.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0928 1.7581 0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0615 0.9716 -1.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5792 -2.4993 0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6187 -1.7051 2.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 -2.9202 -3.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8552 -3.2593 -1.6633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4936 -2.5616 -1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5996 -2.2550 -2.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6566 -1.8362 -6.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7384 -2.1356 -5.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0800 -1.9534 -3.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4497 -0.4430 -6.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5398 -0.3194 -8.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3037 -3.1438 -4.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4272 -4.4639 -4.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6994 -4.6939 -4.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2249 -3.3151 -3.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9990 -1.0995 -9.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7343 -0.7756 -9.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5236 0.2799 -8.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1918 -2.4695 -3.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4127 -3.2939 -3.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6162 -2.2154 -1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6030 -0.3065 0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3823 0.5182 -0.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 5 43 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 44 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 48 1 0 0 0 0 13 14 1 0 0 0 0 13 49 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 31 2 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 36 37 2 0 0 0 0 36 64 1 0 0 0 0 37 38 1 0 0 0 0 37 65 1 0 0 0 0 38 66 1 0 0 0 0 M END > ZINC01188747 $$$$ ZINC01197684 -OEChem-08230709453D 62 64 0 0 0 0 0 0 0999 V2000 13.7178 0.0001 0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2945 0.4956 0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0360 1.8508 0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7329 2.3083 0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6814 1.4053 0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9445 0.0443 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2501 -0.4060 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3623 1.8645 0.1651 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2545 0.9109 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9456 1.6572 0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9386 2.8670 0.1797 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7826 0.9807 0.0112 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5657 1.6746 0.0327 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4457 1.0231 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1652 1.7532 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0418 1.0539 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2362 1.7409 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2419 3.1257 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0445 3.8250 0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1548 3.1468 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4219 3.7985 0.0437 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1933 3.6472 1.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7777 3.0197 2.0924 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5416 4.2430 1.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0187 4.9698 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2848 5.5225 0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0807 5.3653 1.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6060 4.6462 2.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3427 4.0868 2.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3860 4.4946 3.4516 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8357 3.7455 4.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3232 5.9143 1.2908 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4295 7.2453 1.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7517 6.2255 -0.9443 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8823 6.3473 -2.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0358 -0.1950 1.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7817 -0.9195 -0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3653 0.7564 -0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8540 2.5522 0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5317 3.3668 0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1292 -0.6607 0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4555 -1.4638 -0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1796 2.8149 0.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2940 0.2203 0.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3377 0.3520 -0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7881 0.0134 -0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4519 -0.0539 -0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0385 -0.0231 -0.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1694 1.2015 -0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0535 4.9020 0.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0853 3.6914 0.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4001 5.0958 -0.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9749 3.5291 3.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5589 3.7010 5.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6046 2.7348 4.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9238 4.2294 4.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8302 7.9179 1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4721 7.5620 1.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0672 7.2713 2.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9633 6.8496 -1.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6446 5.3554 -2.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3757 6.9298 -2.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 40 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 41 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 46 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 22 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 52 1 0 0 0 0 26 27 1 0 0 0 0 26 34 1 0 0 0 0 27 28 2 0 0 0 0 27 32 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 M END > ZINC01197684 $$$$ ZINC01200064 -OEChem-08230709453D 62 65 0 0 0 0 0 0 0999 V2000 -1.7949 6.4738 -6.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5269 5.9190 -5.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0786 4.6051 -5.0446 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9265 3.9658 -3.8551 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4375 2.6875 -3.6829 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2812 2.0396 -2.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6160 2.6640 -1.4339 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1107 3.9401 -1.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2595 4.5901 -2.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4183 1.8349 0.1082 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4596 0.8712 0.1876 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2378 2.8443 1.0919 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0038 0.9898 0.0309 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2076 1.6659 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4066 2.9168 0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5996 3.6028 0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6115 3.0479 -0.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4387 1.7686 -1.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2265 1.0680 -0.9577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0543 -0.2030 -1.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0557 -0.7490 -2.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2503 -0.0622 -2.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4495 1.1739 -1.9463 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8042 3.7492 -0.8043 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3723 4.7668 0.3722 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6511 5.2120 -0.0588 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3152 5.6663 0.6764 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6383 3.7949 1.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6206 3.6374 2.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8248 2.8713 3.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0558 2.2691 4.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0771 2.4333 3.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8661 3.1958 2.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2608 1.5191 5.2017 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1646 1.3935 6.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5814 0.5199 7.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3317 5.8244 -7.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8701 6.5161 -6.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3741 7.4760 -6.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9901 6.5684 -4.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4517 5.8767 -4.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9575 2.1996 -4.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6785 1.0444 -2.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5957 4.4275 -0.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8608 5.5851 -2.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0008 0.0251 0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6270 3.3708 0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7339 4.5825 0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1337 -0.7466 -1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9224 -1.7286 -2.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0295 -0.5173 -3.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3803 1.6948 -2.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2990 3.6399 -1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6639 4.1104 2.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0282 2.7450 4.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0365 1.9658 3.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6607 3.3236 1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8763 2.3810 6.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 0.9326 5.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8697 -0.4676 6.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4262 0.9808 7.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7452 0.4241 7.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 45 1 0 0 0 0 10 11 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 46 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 17 18 2 0 0 0 0 17 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 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 23 2 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 54 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 M END > ZINC01200064 $$$$ ZINC01200491 -OEChem-08230709453D 64 67 0 0 0 0 0 0 0999 V2000 5.4897 -2.2251 4.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2882 -1.3508 3.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2820 -2.0002 2.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9368 -1.7128 2.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0138 -2.3082 1.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4360 -3.1910 0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7813 -3.4776 0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7043 -2.8819 1.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2595 -3.9503 -0.4771 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8996 -5.0848 -1.0449 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0468 -4.0479 0.2572 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9759 -2.8948 -1.7212 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0018 -2.5745 -2.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6050 -1.3234 -2.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6221 -1.0071 -3.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0372 -1.9386 -4.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4269 -3.1906 -4.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4144 -3.5050 -3.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1264 -1.5979 -5.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5452 -2.5314 -6.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5545 -2.2109 -7.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1613 -0.9618 -7.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7492 -0.0316 -6.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7367 -0.3459 -5.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1866 -0.6411 -7.9907 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4120 -1.7203 -8.2662 S 0 0 0 0 0 0 0 0 0 0 0 0 8.7968 -2.9562 -8.6026 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3387 -1.0716 -9.1262 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2401 -1.9712 -6.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2351 -1.0987 -6.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8817 -1.2931 -5.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5396 -2.3652 -4.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5482 -3.2408 -4.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8986 -3.0439 -5.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2471 -2.5793 -3.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4746 -3.4655 -3.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5406 -2.3363 4.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8545 -3.2065 4.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2175 -1.7554 5.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2373 -1.2396 2.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9235 -0.3694 3.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6074 -1.0197 3.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9628 -2.0839 1.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1112 -4.1673 -0.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7553 -3.1064 1.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0971 -2.4991 -1.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2796 -0.6003 -1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0935 -0.0365 -3.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7468 -3.9136 -5.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9414 -4.4748 -3.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0765 -3.5034 -6.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8766 -2.9324 -7.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2223 0.9383 -6.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4169 0.3771 -4.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1810 0.2138 -8.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5049 -0.2631 -6.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6560 -0.6088 -4.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2809 -4.0785 -4.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1240 -3.7280 -6.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5614 -1.6171 -2.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5698 -3.0649 -2.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1602 -4.4276 -3.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1518 -2.9798 -3.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9863 -3.6203 -2.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 5 43 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 44 1 0 0 0 0 8 45 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 46 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 55 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 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 M END > ZINC01200491 $$$$ ZINC01200944 -OEChem-08230709453D 64 67 0 0 0 0 0 0 0999 V2000 5.9488 3.8962 -0.5796 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5614 3.3095 -0.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7429 3.3887 0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4705 2.8502 0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0163 2.2324 -0.7002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8365 2.1486 -1.8095 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1073 2.6919 -1.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3436 1.4697 -3.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3945 1.5455 -0.7497 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2173 1.8586 0.4940 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5331 0.2102 -1.2158 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4501 2.3675 -1.9129 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6822 3.7370 -1.7705 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1208 4.2435 -0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3452 5.5962 -0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1432 6.4545 -1.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7087 5.9435 -2.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4798 4.5910 -2.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3907 7.9091 -1.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1837 8.7681 -2.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4199 10.1191 -2.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8531 10.6264 -1.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0546 9.7725 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8251 8.4201 -0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0865 11.9957 -0.9126 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9790 13.0878 -1.4809 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7228 12.7395 -2.8345 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4459 14.3749 -1.1007 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5215 12.8154 -0.5982 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6599 12.4197 -1.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8369 12.2064 -0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8759 12.3887 0.7867 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 12.7843 1.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5618 13.0027 0.7706 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6775 13.4401 1.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1595 12.1566 1.5415 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6528 3.1395 -0.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2339 4.2279 -1.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9633 4.7456 0.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0978 3.8710 1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8313 2.9118 1.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7468 2.6297 -2.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9158 2.2134 -3.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1766 0.9697 -3.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5820 0.7350 -2.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7836 1.8977 -2.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2817 3.5776 0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6817 5.9899 0.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5513 6.6067 -3.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1432 4.1947 -3.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8429 8.3750 -3.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2636 10.7844 -3.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3915 10.1687 0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9815 7.7571 0.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8975 12.3072 -0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6295 12.2776 -2.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7263 11.8976 -1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7684 12.9271 2.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2033 12.5636 1.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3962 14.0833 2.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3294 13.9897 0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7284 13.0854 1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9306 11.8230 2.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7479 11.3937 1.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 42 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 46 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 55 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 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 32 36 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 M END > ZINC01200944 $$$$ ZINC01206103 -OEChem-08230709453D 67 70 0 1 0 0 0 0 0999 V2000 12.0692 0.0010 -0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9177 -0.7979 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6832 -0.0445 -0.1529 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5655 -0.6122 0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6210 -1.7069 0.8657 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2752 0.0949 0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1145 -0.4927 0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9118 0.1704 0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8503 1.4246 0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0026 2.0100 -0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2096 1.3549 -0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6312 2.0932 -0.0219 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4905 1.3952 -0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5334 0.1917 -0.3584 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1911 2.0904 -0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1368 3.4734 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0807 4.1173 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2548 3.4008 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2178 2.0360 -0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0004 1.3678 -0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0399 -0.0068 -0.5342 N 0 0 3 0 0 0 0 0 0 0 0 0 0.0249 -0.5563 -1.8921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4291 -0.5845 -2.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9207 0.5019 -3.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2106 0.4781 -3.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0053 -0.6363 -3.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5118 -1.7249 -2.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2238 -1.6989 -2.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1042 -1.0249 0.7703 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6834 -2.2383 0.3104 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6572 -0.2755 1.8435 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5575 -1.3993 1.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2190 -0.6051 2.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5237 -0.8932 2.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1664 -1.9871 1.9293 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4985 -2.7858 1.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1958 -2.4901 0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4481 -2.2756 2.2768 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0733 -1.4101 3.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8633 0.1833 -1.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1687 0.9534 -0.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9959 -0.5646 -0.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1236 -0.9802 1.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8181 -1.7503 -0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1617 -1.4656 1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0149 -0.2829 1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9505 2.9815 -0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1042 1.8118 -0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6035 3.0610 0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0484 4.0368 0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1208 5.1862 0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2044 3.9150 -0.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1369 1.4857 -0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3767 -1.5694 -1.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6005 0.0684 -2.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2983 1.3708 -3.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5963 1.3288 -4.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0118 -0.6563 -3.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1326 -2.5956 -2.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8382 -2.5494 -1.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7168 0.2438 2.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0415 -0.2700 3.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9965 -3.6381 0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6755 -3.1113 -0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5073 -1.4235 4.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0985 -0.3947 2.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0910 -1.7521 3.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 47 1 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 12 49 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 19 2 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 29 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 56 1 0 0 0 0 25 26 1 0 0 0 0 25 57 1 0 0 0 0 26 27 2 0 0 0 0 26 58 1 0 0 0 0 27 28 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 29 30 2 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 61 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 35 36 2 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 36 63 1 0 0 0 0 37 64 1 0 0 0 0 38 39 1 0 0 0 0 39 65 1 0 0 0 0 39 66 1 0 0 0 0 39 67 1 0 0 0 0 M END > ZINC01206103 $$$$ ZINC01212864 -OEChem-08230709453D 62 64 0 0 0 0 0 0 0999 V2000 -4.9115 3.8833 -0.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6052 3.1363 -0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6041 1.7564 -0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4088 1.0687 -0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2068 1.7647 -0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2117 3.1512 -0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4104 3.8323 -0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0039 1.0724 -0.4023 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2708 1.8077 -0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4181 0.8345 -0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1990 -0.3563 -0.2630 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6875 1.2872 -0.3400 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7541 0.3824 -0.2585 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9762 0.8182 -0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0991 -0.1343 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8497 -1.5062 -0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9026 -2.3941 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2056 -1.9306 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4636 -0.5690 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4149 0.3315 -0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7463 -0.1197 -0.1007 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1588 0.5604 0.9871 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4309 0.6573 1.9553 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4936 1.1871 1.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3342 1.0716 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5824 1.6649 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0073 2.3674 1.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1742 2.4792 2.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9227 1.8928 2.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5926 3.1656 3.2389 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6871 3.2401 4.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2371 2.9452 1.0458 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3211 2.1519 1.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3987 1.5577 -1.1755 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8989 0.8229 -2.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2528 4.1303 0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7700 4.8007 -1.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6565 3.2591 -1.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5391 1.2159 -0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4087 -0.0090 -0.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2790 3.6957 -0.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4148 4.9100 -0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0059 0.1045 -0.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3456 2.3750 -1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3088 2.4915 0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8627 2.2394 -0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1713 1.8784 -0.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8333 -1.8713 -0.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7087 -3.4544 0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0256 -2.6305 0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6143 1.3909 -0.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0071 0.5228 -0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2768 1.9801 2.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4608 2.2339 4.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1435 3.8139 5.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7664 3.7293 4.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1228 1.8600 2.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4241 1.2592 0.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2433 2.7314 1.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6472 0.8144 -3.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6813 -0.2006 -1.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9871 1.2945 -2.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 40 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 41 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 46 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 18 19 2 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 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 52 1 0 0 0 0 26 27 1 0 0 0 0 26 34 1 0 0 0 0 27 28 2 0 0 0 0 27 32 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 M END > ZINC01212864 $$$$ ZINC01215252 -OEChem-08230709453D 61 64 0 0 0 0 0 0 0999 V2000 0.7437 4.0795 -6.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8916 4.6590 -4.9669 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0754 5.6985 -4.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2111 6.2301 -3.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1625 5.7215 -2.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9820 4.6851 -2.8354 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8433 4.1507 -4.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3355 6.3990 -0.8116 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8239 7.7235 -0.8693 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6622 6.1123 -0.3910 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3274 5.5454 0.1872 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5043 4.1752 0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7816 3.6316 0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9550 2.2713 0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8598 1.4380 0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4164 1.9573 0.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6089 3.3339 0.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9668 3.8960 0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1416 5.1795 0.3659 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3961 5.7153 0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5017 5.0079 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7644 5.5537 0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9411 6.8009 0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8554 7.5121 1.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5795 6.9766 1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4830 7.6907 1.5369 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6408 8.6350 2.8882 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3409 9.1160 3.2015 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7382 9.5056 2.6494 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1180 7.5745 4.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4575 7.3503 4.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8318 6.5149 5.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8667 5.9113 6.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5273 6.1394 6.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1529 6.9713 4.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2749 5.0043 7.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3935 4.6171 -7.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0225 3.0259 -6.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2920 4.1764 -6.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6682 6.0957 -5.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4264 7.0425 -2.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7282 4.2907 -2.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4808 3.3382 -4.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3863 6.0010 0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6409 4.2737 0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 1.8537 0.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0071 0.3754 0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2667 1.3028 0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8200 3.2461 0.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3689 4.0343 -0.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6191 5.0054 -0.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9333 7.2203 0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0012 8.4843 1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6282 7.6341 1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2115 7.8251 3.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8783 6.3364 5.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7733 5.6678 6.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1064 7.1498 4.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3889 5.5903 8.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2221 4.5230 7.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5088 4.2436 7.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 43 1 0 0 0 0 8 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 44 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 45 1 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 15 16 2 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 23 24 2 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 28 2 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 55 1 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 33 34 2 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 57 1 0 0 0 0 35 58 1 0 0 0 0 36 59 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 M END > ZINC01215252 $$$$ ZINC01222356 -OEChem-08230709453D 60 63 0 0 0 0 0 0 0999 V2000 -0.2116 5.4822 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0872 3.9818 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2081 3.2117 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2662 3.8046 0.0156 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 1.8641 -0.0025 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3889 1.1473 0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4884 1.7261 0.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6691 1.0200 0.8426 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7578 -0.2693 0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6585 -0.8482 -0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4792 -0.1397 -0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2879 -0.7656 -1.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9561 -0.9859 0.4468 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9281 -2.3192 0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8695 -2.9112 0.6338 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2121 -3.0743 0.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8458 -4.8322 1.0984 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.4761 -5.4557 1.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6545 -6.7540 1.5480 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.8864 -7.2240 1.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9645 -6.3169 1.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7149 -5.0294 1.4792 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5067 -4.6180 1.3139 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.3543 -6.7915 1.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7433 -8.0389 1.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0378 -8.4776 1.5922 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9517 -7.6781 2.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5731 -6.4374 2.7357 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2800 -5.9901 2.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1191 -8.6680 1.9655 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1352 -9.0818 2.8263 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3505 -10.4283 3.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5534 -11.3666 2.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5405 -10.9621 1.5562 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3192 -9.6186 1.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7871 5.7270 0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7253 6.0392 0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7860 5.7493 -0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6616 3.7147 0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6627 3.7370 -0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3487 1.3905 -0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4196 2.7289 1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5242 1.4703 1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7274 -1.8508 -0.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6877 -1.2979 -0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6301 -1.4650 -1.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6842 0.0133 -1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8060 -0.5226 0.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7070 -2.6879 1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8663 -2.9482 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0319 -8.6621 0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3392 -9.4453 1.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9648 -8.0240 2.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2909 -5.8177 3.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9855 -5.0215 2.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7553 -8.3501 3.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1398 -10.7501 3.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7228 -12.4193 2.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9218 -11.6992 1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5283 -9.3040 0.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 41 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 43 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 30 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 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 27 28 2 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 33 34 2 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 M END > ZINC01222356 $$$$ ZINC01223709 -OEChem-08230709453D 61 64 0 0 0 0 0 0 0999 V2000 -1.9632 -14.7182 -0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7312 -14.5508 -0.2109 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2144 -13.2942 -0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8812 -12.2458 -0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -10.9677 -0.7301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8348 -10.7304 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5085 -11.7828 0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9789 -13.0619 0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6813 -11.5540 1.2001 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3169 -12.6802 1.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3656 -9.4326 -0.0151 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5700 -8.3699 -0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6222 -8.5279 -0.4062 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1615 -6.9852 -0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1517 -5.7824 -0.6349 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7938 -4.2957 -0.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0912 -4.1945 -0.4762 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4535 -2.9642 -0.5565 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4097 -2.2039 -0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3135 -3.0328 -0.8600 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0778 -2.6428 -1.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3230 -2.5336 -2.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7543 -2.1325 -2.8557 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7276 -3.1024 -3.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0414 -2.7344 -3.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3800 -1.3967 -3.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4058 -0.4269 -3.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0930 -0.7948 -2.9376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4109 -0.7348 -0.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5061 0.0489 -0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5117 1.4199 -0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4117 2.0220 -1.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3128 1.2560 -1.9659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3198 -0.1219 -1.8235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2051 -0.8755 -2.5260 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7338 -14.1028 -0.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8322 -14.4141 -1.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2635 -15.7654 -0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8102 -12.4290 -1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8790 -10.1532 -1.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4975 -13.8788 0.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2404 -12.3598 2.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6504 -13.1156 2.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5448 -13.4245 1.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3052 -9.3001 0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8998 -6.9417 -1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6417 -6.7516 0.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7444 -3.3944 -0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2719 -1.6790 -0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6565 -1.7821 -3.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1290 -3.4975 -3.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4623 -4.1476 -2.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8026 -3.4921 -3.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4058 -1.1092 -3.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6704 0.6182 -3.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3318 -0.0371 -2.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1975 -0.4171 0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1919 2.0255 0.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4100 3.0959 -1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0124 1.7324 -2.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8777 -1.1651 -3.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 39 1 0 0 0 0 5 6 1 0 0 0 0 5 40 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 16 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 29 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 27 2 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 35 61 1 0 0 0 0 M END > ZINC01223709 $$$$ ZINC01246400 -OEChem-08230709453D 64 67 0 0 0 0 0 0 0999 V2000 -3.6737 -3.2735 2.5773 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2113 -2.4300 3.7672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7476 -2.3709 3.7844 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8881 -3.2338 4.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3314 -2.8113 4.1844 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2944 -1.7615 3.4442 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9512 -1.4490 3.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4936 -0.0900 2.1844 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1043 0.6385 1.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1175 1.8527 0.8813 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2449 2.1892 0.5859 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9369 2.5614 0.4315 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7307 3.6902 -0.3724 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7424 4.2898 -0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0408 3.5981 -1.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2142 4.3337 -1.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4271 3.6835 -1.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4854 2.3041 -1.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3243 1.5638 -1.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1014 2.2059 -0.9476 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3880 0.2085 -0.9726 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6161 -0.3729 -0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0935 -1.0068 -2.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3446 -1.5925 -2.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1163 -1.5570 -0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6408 -0.9305 0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3926 -0.3387 0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2667 -4.4108 5.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5642 -4.9206 5.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9158 -6.0193 5.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9826 -6.6195 6.7525 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6865 -6.1153 6.8285 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3258 -5.0183 6.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2260 -6.7056 7.6462 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5362 -6.1358 7.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3339 -7.7022 7.4961 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6795 -8.1667 7.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3173 -2.8218 1.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2704 -4.2820 2.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7627 -3.3174 2.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5676 -2.8817 4.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6146 -1.4215 3.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6994 -0.0930 1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6319 0.9306 2.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8386 2.2900 0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6337 5.2953 -1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1719 5.4109 -1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3338 4.2533 -1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4376 1.8005 -1.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1976 1.6312 -0.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4891 -1.0390 -2.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7183 -2.0825 -2.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0922 -2.0197 -0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2456 -0.9041 1.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0214 0.1499 1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2927 -4.4551 4.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9198 -6.4132 5.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6804 -4.6295 6.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1630 -6.7003 8.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9704 -6.1736 6.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4744 -5.0989 8.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8266 -9.0331 8.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3667 -7.3736 7.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8715 -8.4478 6.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 45 1 0 0 0 0 13 14 2 3 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 48 1 0 0 0 0 18 19 2 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 31 36 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 M END > ZINC01246400 $$$$ ZINC01251284 -OEChem-08230709453D 65 68 0 0 0 0 0 0 0999 V2000 0.5114 6.7356 -3.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5849 7.1416 -2.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3643 7.9951 -1.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2973 8.3684 -0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7195 7.8887 0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6684 7.0310 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6070 6.6587 -1.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5712 5.7931 -1.7486 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7000 6.3006 -2.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8972 7.5012 -2.3360 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6787 5.3498 -2.8395 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8719 5.7737 -3.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7489 4.8460 -3.9134 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4635 3.4888 -3.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3019 3.0457 -3.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3849 3.9693 -2.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2250 3.5742 -2.1842 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3647 4.4417 -1.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8762 3.8390 -0.9857 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1215 2.0584 -1.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0632 1.3172 -0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9853 1.9327 -0.1417 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1008 -0.0292 -0.6819 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2021 -0.7182 -0.1574 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1871 -2.0145 -0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0972 -2.7384 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1196 -4.1191 -0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3264 -4.7948 -0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 -4.1024 -0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4970 -2.7278 0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2935 -2.0459 0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6618 -2.0544 0.2710 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5678 -0.6451 0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7014 -4.7703 -0.1569 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1414 -5.2564 1.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4893 -5.0911 2.0224 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4463 -6.0078 1.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3494 -6.1378 -0.5560 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0910 -6.7846 -0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0892 5.8308 -3.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0533 7.5374 -4.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5168 6.5449 -3.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1599 8.3708 -2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0406 9.0358 0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7688 8.1815 1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4596 6.6532 0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1017 6.8270 -3.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6739 5.1722 -4.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1701 2.7732 -4.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0930 1.9874 -3.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0259 1.7510 -0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2215 1.8296 -2.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6347 -0.5211 -1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1153 -2.5629 -0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8042 -4.6577 -0.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2788 -0.9792 0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 -0.1748 -0.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9653 -0.4535 1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5663 -0.2320 0.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2552 -5.3592 0.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6362 -6.3229 2.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3914 -6.8847 0.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2517 -7.8512 -0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5369 -6.6374 0.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4015 -6.3587 -1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 5 6 2 0 0 0 0 5 45 1 0 0 0 0 6 7 1 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 8 18 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 47 1 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 14 15 2 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 24 25 2 3 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 38 1 0 0 0 0 29 30 2 0 0 0 0 29 34 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 60 1 0 0 0 0 37 61 1 0 0 0 0 37 62 1 0 0 0 0 38 39 1 0 0 0 0 39 63 1 0 0 0 0 39 64 1 0 0 0 0 39 65 1 0 0 0 0 M END > ZINC01251284 $$$$ ZINC01254138 -OEChem-08230709453D 59 62 0 0 0 0 0 0 0999 V2000 -5.2546 2.9136 -4.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9088 3.6171 -4.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8491 2.6990 -3.9944 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5784 3.1685 -4.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3585 4.4846 -4.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0682 4.9709 -4.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0113 4.1479 -4.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8049 2.8191 -3.9877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5006 2.3289 -3.8613 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 1.0381 -3.4930 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9558 1.9378 -3.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0969 2.4484 -3.3718 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1484 3.7323 -2.8135 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3395 4.3153 -2.5732 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3671 3.7284 -2.8403 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3949 5.6964 -1.9727 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1223 6.1989 -1.7735 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8965 7.8002 -1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6743 8.2302 -0.8789 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4299 9.4480 -0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1267 9.9066 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9261 11.1456 0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9991 11.9588 0.7544 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2854 11.5380 0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5196 10.2783 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8791 9.7743 -0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8569 10.4430 0.0540 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0050 8.5392 -0.7648 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2806 8.0133 -1.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9296 7.2806 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1856 6.7602 -0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8007 6.9759 -1.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1589 7.7092 -2.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9011 8.2286 -2.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1733 6.4110 -1.7452 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3396 2.5586 -3.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0629 3.6140 -4.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3201 2.0672 -4.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8433 4.4635 -3.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8238 3.9722 -5.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1982 5.1349 -4.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0940 5.9986 -4.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0160 4.5316 -4.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8488 0.9174 -2.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8497 0.8673 -3.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3268 4.2016 -2.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8856 6.3998 -2.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9040 5.6894 -0.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2829 9.2851 -0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9183 11.4977 0.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8156 12.9343 1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1138 12.1767 0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4514 7.1153 0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6895 6.1873 0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6420 7.8763 -3.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4007 8.8018 -2.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9282 7.1362 -1.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3021 5.4916 -1.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2825 6.1967 -2.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 8 2 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 44 1 0 0 0 0 11 12 2 3 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 18 28 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 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 35 57 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 M END > ZINC01254138 $$$$ ZINC01254139 -OEChem-08230709453D 59 62 0 0 0 0 0 0 0999 V2000 -12.0494 -6.4156 -5.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9695 -4.8877 -5.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7192 -4.4821 -4.8502 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4868 -3.1450 -4.7622 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4428 -2.2446 -5.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2132 -0.8824 -5.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0309 -0.4077 -4.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0581 -1.3035 -4.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2887 -2.6815 -4.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3470 -3.5614 -3.8014 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7930 -0.8002 -3.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8916 -1.6350 -3.1581 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6890 -1.1567 -2.6216 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7530 -2.0235 -2.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9518 -3.2180 -2.2603 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4594 -1.5090 -1.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4187 -2.9068 -1.1208 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0157 -2.0409 -0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0287 -0.7309 -0.5232 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0156 -0.0043 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0039 1.3935 -0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0805 2.0873 0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1888 1.4243 0.9008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2304 0.0579 0.9379 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1461 -0.6756 0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1348 -2.1443 0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0790 -2.7780 0.9078 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0369 -2.7672 -0.0144 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0221 -4.1668 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5432 -4.8472 1.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 -6.2270 1.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1385 -6.9311 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3859 -6.2566 -1.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4455 -4.8767 -1.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2016 -8.4368 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2341 -6.8155 -6.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9678 -6.7947 -4.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0031 -6.7250 -5.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7848 -4.4878 -4.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0511 -4.5086 -6.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3714 -2.6079 -5.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9634 -0.1880 -5.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8567 0.6563 -4.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4367 -3.8090 -2.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6160 0.2632 -3.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5300 -0.2016 -2.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6711 -0.8909 -0.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9387 -0.9132 -2.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8498 1.9221 -0.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0691 3.1670 0.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0276 1.9943 1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0966 -0.4494 1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9037 -4.2980 1.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0132 -6.7566 1.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7495 -6.8093 -1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8558 -4.3505 -1.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7179 -8.8413 0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0521 -8.7680 0.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3162 -8.7900 -1.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 8 2 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 44 1 0 0 0 0 11 12 2 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 18 28 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 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 35 57 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 M END > ZINC01254139 $$$$ ZINC01254576 -OEChem-08230709453D 59 62 0 0 0 0 0 0 0999 V2000 -13.0416 2.1967 -5.9879 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8668 1.3800 -5.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1625 -0.0134 -5.5604 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2147 -0.8839 -5.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0300 -0.4064 -4.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0584 -1.3036 -4.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2868 -2.6790 -4.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4736 -3.1477 -4.7545 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4382 -2.2566 -5.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6042 -2.7240 -5.7213 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7929 -0.8003 -3.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8916 -1.6350 -3.1581 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6890 -1.1567 -2.6216 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7530 -2.0235 -2.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9518 -3.2180 -2.2603 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4594 -1.5090 -1.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4187 -2.9068 -1.1208 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0157 -2.0409 -0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0287 -0.7309 -0.5232 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0156 -0.0043 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0039 1.3935 -0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0805 2.0873 0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1888 1.4243 0.9008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2304 0.0579 0.9379 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1461 -0.6756 0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1348 -2.1443 0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0790 -2.7780 0.9078 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0369 -2.7672 -0.0144 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0221 -4.1668 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5432 -4.8472 1.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 -6.2270 1.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1385 -6.9311 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3859 -6.2566 -1.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4455 -4.8767 -1.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2016 -8.4368 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2067 1.9450 -7.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9391 1.9675 -5.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8161 3.2596 -5.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7017 1.6316 -4.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9693 1.6092 -6.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8558 0.6575 -4.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5358 -3.3750 -3.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6507 -4.2110 -4.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5782 -2.8707 -6.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6159 0.2631 -3.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5300 -0.2016 -2.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6711 -0.8909 -0.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9387 -0.9132 -2.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8498 1.9221 -0.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0691 3.1670 0.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0276 1.9943 1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0966 -0.4494 1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9037 -4.2980 1.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0132 -6.7566 1.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7495 -6.8093 -1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8558 -4.3505 -1.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7179 -8.8413 0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0521 -8.7680 0.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3162 -8.7900 -1.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 10 44 1 0 0 0 0 11 12 2 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 18 28 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 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 35 57 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 M END > ZINC01254576 $$$$ ZINC01288541 -OEChem-08230709453D 65 68 0 0 0 0 0 0 0999 V2000 -1.4269 -0.8560 0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1633 -0.0713 0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 -0.7524 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2087 -0.0095 -0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1226 1.3954 -0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8746 1.9894 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2030 1.2431 0.2611 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7413 3.7454 0.1139 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 3.9149 0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3793 5.3763 0.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5227 6.2201 0.4125 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6486 5.7455 0.8340 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9598 7.0970 1.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9357 7.4668 1.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2365 8.8020 2.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5750 9.7695 1.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6071 9.4041 0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2976 8.0710 0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2834 2.2042 -0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 2.8459 -0.6027 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4945 -0.6858 -0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0925 -1.4744 0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2891 -2.1090 0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9073 -1.9576 -1.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3187 -1.1673 -2.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1166 -0.5329 -1.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9270 -1.0208 -3.2186 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2670 -0.1967 -4.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0892 -2.5807 -1.2726 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6364 -3.3752 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0565 -2.2244 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8589 -2.8147 -1.0984 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3004 -2.9175 1.0764 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4321 -4.3090 1.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0066 -5.0856 2.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1323 -6.4599 2.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 -7.0620 0.9332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1224 -6.2912 -0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9939 -4.9168 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9355 -1.0277 -0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1779 -1.8136 0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0812 -0.2943 1.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6041 3.4526 -0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2515 3.4222 1.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3462 5.0743 0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4559 6.7113 2.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9924 9.0905 2.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8149 10.8126 1.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0924 10.1621 -0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5416 7.7863 -0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6156 -1.5903 1.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7486 -2.7217 0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6591 0.0796 -2.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2815 -0.6090 -4.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1593 0.8123 -3.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8569 -0.1649 -5.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9353 -4.1688 0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5783 -3.8151 -0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8131 -2.7478 0.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3847 -2.4513 1.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5734 -4.6157 2.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7975 -7.0647 2.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7930 -8.1366 0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5591 -6.7645 -0.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3301 -4.3154 -0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 31 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 19 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 45 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 17 2 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 19 20 3 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 24 25 2 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 37 38 2 0 0 0 0 37 63 1 0 0 0 0 38 39 1 0 0 0 0 38 64 1 0 0 0 0 39 65 1 0 0 0 0 M END > ZINC01288541 $$$$ ZINC01300158 -OEChem-08230709453D 59 62 0 0 0 0 0 0 0999 V2000 8.3807 6.2386 0.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9814 5.6530 0.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0813 4.2441 0.4686 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9190 3.5658 0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7133 4.2416 0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5211 3.5415 0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5532 2.1608 -0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7603 1.4945 -0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9438 2.1900 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1306 1.5274 0.0382 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2322 4.2569 0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1212 3.5907 0.1812 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1211 2.2876 0.6957 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0071 1.5510 0.6648 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0213 2.0146 0.1871 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0072 0.1493 1.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6567 -0.5725 1.0328 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3765 -2.1618 1.7401 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1778 -2.4442 2.1874 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1042 -3.6437 2.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3811 -3.9453 3.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6230 -5.1714 3.7823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6178 -6.1257 3.8724 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6414 -5.8605 3.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9164 -4.6175 2.8406 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2495 -4.2772 2.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1682 -5.0742 2.3785 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4189 -3.0456 1.7919 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6716 -2.6733 1.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9834 -2.9100 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2210 -2.5466 -0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1457 -1.9379 0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8362 -1.6957 1.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6018 -2.0616 2.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2654 -1.7977 3.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3046 7.3133 1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8505 5.7701 1.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9839 6.0496 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5116 6.1214 -0.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3782 5.8420 1.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6928 5.3082 0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6330 1.6162 -0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7841 0.4279 -0.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4080 1.1966 0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2125 5.3353 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9331 1.9155 1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7176 -0.4562 0.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2614 0.1755 2.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1722 -3.2128 3.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6103 -5.4017 4.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8330 -7.0880 4.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4170 -6.6083 3.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2600 -3.3813 -0.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4655 -2.7339 -1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1115 -1.6509 -0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5601 -1.2195 2.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8070 -0.8131 3.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1765 -1.8318 4.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5692 -2.5573 3.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 10 44 1 0 0 0 0 11 12 2 3 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 18 28 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 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 33 2 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 34 35 1 0 0 0 0 35 57 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 M END > ZINC01300158 $$$$ ZINC01300159 -OEChem-08230709453D 59 62 0 0 0 0 0 0 0999 V2000 -14.3332 2.2173 0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0407 1.3987 0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3593 0.0056 0.1390 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.3157 -0.8663 0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0179 -0.3907 0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9481 -1.2894 0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1956 -2.6645 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4930 -3.1315 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5549 -2.2388 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8319 -2.7045 0.1321 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5618 -0.7880 0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5694 -1.6242 0.0716 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2520 -1.1477 0.0602 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2214 -2.0161 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4345 -3.2104 0.0421 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8043 -1.5035 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6566 -2.9030 0.0149 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1209 -2.0392 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1407 -0.7291 0.0095 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 1.3938 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1611 2.0860 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3807 1.4213 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4319 0.0547 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2451 -0.6772 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2390 -2.1459 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2774 -2.7811 -0.0345 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0368 -2.7671 -0.0122 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0223 -4.1667 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0341 -4.8682 1.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0968 -6.2477 1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1380 -6.9311 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1210 -6.2358 -1.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0633 -4.8557 -1.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0453 -4.0986 -2.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9242 1.9818 -0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9058 1.9735 1.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0902 3.2799 0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4497 1.6342 1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4681 1.6425 -0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8312 0.6730 0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3709 -3.3616 0.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6830 -4.1946 0.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2108 -2.8354 -0.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3721 0.2752 0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0816 -0.1928 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6282 -0.9009 0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6465 -0.8925 -0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 1.9238 0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1438 3.1658 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2988 1.9901 -0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3846 -0.4539 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0022 -4.3352 2.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1098 -6.7936 2.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1832 -8.0102 -0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1526 -6.7724 -2.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9857 -3.9587 -2.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5909 -4.6634 -3.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5178 -3.1261 -2.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 10 44 1 0 0 0 0 11 12 2 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 18 28 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 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 33 2 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 34 35 1 0 0 0 0 35 57 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 M END > ZINC01300159 $$$$ ZINC01302344 -OEChem-08230709453D 59 62 0 0 0 0 0 0 0999 V2000 -4.6345 1.9862 1.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4545 2.4924 0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3066 1.6815 0.5623 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1635 1.9994 -0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1493 3.0688 -0.9844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0115 3.4013 -1.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1625 2.6655 -1.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1630 1.5849 -0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0101 1.2521 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0207 0.2028 0.9660 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3925 0.7996 -0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5520 1.3353 -0.6075 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6921 2.7293 -0.6072 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8621 3.2890 -0.9739 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7938 2.5857 -1.3041 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0129 4.7884 -0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6852 5.2267 -1.5097 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5852 6.9835 -1.4182 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4561 7.5260 -1.0339 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3131 8.8683 -0.9365 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1110 9.4491 -0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0089 10.8094 -0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0834 11.6268 -0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2722 11.0886 -1.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4045 9.7034 -1.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6566 9.0698 -1.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6305 9.7363 -2.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 7.7181 -1.7569 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8590 7.0662 -2.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0620 6.7757 -3.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2198 6.1377 -3.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1717 5.7787 -2.9701 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9699 6.0614 -1.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8162 6.7041 -1.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5972 7.0124 0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5101 2.6047 0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8518 0.9525 0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3823 2.0408 2.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2372 3.5261 0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7067 2.4378 -0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0472 3.6480 -1.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0149 4.2385 -2.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0644 2.9271 -2.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1326 0.4508 1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3288 -0.2215 -0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9472 3.2916 -0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2856 5.2269 -1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8421 5.1706 0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2674 8.8258 -0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 11.2556 -0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9787 12.6995 -0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1025 11.7317 -1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3170 7.0518 -4.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3800 5.9148 -4.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0745 5.2761 -3.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7148 5.7792 -0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0807 6.1778 0.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5599 7.1678 0.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9927 7.9145 0.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 8 2 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 44 1 0 0 0 0 11 12 2 3 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 18 28 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 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 33 2 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 34 35 1 0 0 0 0 35 57 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 M END > ZINC01302344 $$$$ ZINC01302345 -OEChem-08230709453D 59 62 0 0 0 0 0 0 0999 V2000 4.7567 4.0190 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5481 3.0808 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3458 3.8530 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1714 3.1670 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1785 1.7808 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2179 1.7457 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2404 3.1428 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0353 3.8557 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0459 5.2146 0.0296 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5265 3.8626 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5438 5.1604 0.0532 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7663 5.8446 0.0686 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7842 7.1922 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7418 7.8128 0.0694 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0992 7.9282 0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7922 9.7120 0.0992 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.4503 10.3077 0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4278 9.4353 0.1176 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7239 9.8247 0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7684 8.8955 0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0627 9.3332 0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3582 10.6903 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3585 11.6235 0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0285 11.2051 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9141 12.1618 0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1134 13.3627 0.1502 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6576 11.6596 0.1275 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5608 12.5310 0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0243 12.9657 -1.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9464 13.8289 -1.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3945 14.2521 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9228 13.8166 1.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0043 12.9572 1.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5797 12.4834 2.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7373 4.6432 0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6737 3.4300 -0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7200 4.6521 -0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5848 2.4477 0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5674 2.4566 -0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1180 1.2483 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1443 1.1905 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 5.6127 -0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4545 3.3102 0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5997 5.3484 0.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6757 7.6621 -0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6587 7.6525 0.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5534 7.8371 0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8678 8.6133 0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3891 11.0123 0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5974 12.6767 0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4521 12.6320 -2.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5311 14.1703 -2.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5489 14.9240 0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4892 14.1483 2.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0795 11.5643 2.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4294 13.2490 3.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6465 12.2941 2.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 8 2 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 44 1 0 0 0 0 11 12 2 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 18 28 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 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 33 2 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 34 35 1 0 0 0 0 35 57 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 M END > ZINC01302345 $$$$ ZINC01315392 -OEChem-08230709453D 61 64 0 0 0 0 0 0 0999 V2000 0.4886 7.2217 -0.7718 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8501 5.7575 -0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1487 5.1588 0.3139 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0229 3.8496 0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1262 3.1602 0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2996 1.8153 0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3568 1.1740 1.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7440 1.8670 1.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9131 3.2037 1.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9974 3.8836 1.9027 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4746 1.0750 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4980 -0.2212 0.0769 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2978 -0.9439 0.0847 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3154 -2.2772 0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3704 -2.8515 0.4509 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0244 -3.0546 0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3772 -4.8069 0.5741 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2594 -5.4587 0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3666 -4.7760 0.3455 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3822 -5.5626 0.3778 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9880 -6.7968 0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6145 -6.7701 0.6931 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7590 -7.8599 0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6547 -8.8658 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1916 -9.9351 0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9294 -10.0098 1.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8208 -9.0079 2.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0210 -7.9353 2.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7586 -11.0655 1.5683 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8212 -12.0604 0.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8538 -7.9903 0.6943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3477 -9.1799 1.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1626 -10.2888 1.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4757 -10.2266 0.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9821 -9.0520 0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1795 -7.9343 0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2505 7.6784 -1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4781 7.2746 -1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4359 7.7553 0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8169 5.7046 -0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9029 5.2240 -1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8527 3.6598 -0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4878 0.1345 1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4742 1.3691 2.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7648 3.8414 1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3158 1.6113 -0.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4543 -0.4848 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6203 -2.6799 1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4771 -2.9364 -0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2323 -8.8099 -0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2759 -10.7157 -0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3951 -9.0666 3.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1054 -7.1553 2.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8311 -12.4913 0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1625 -11.6044 -0.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5177 -12.8443 0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3218 -9.2310 1.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7734 -11.2087 1.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1083 -11.0986 0.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0078 -9.0102 0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5761 -7.0180 -0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 10 45 1 0 0 0 0 11 12 2 3 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 31 1 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 35 2 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 M END > ZINC01315392 $$$$ ZINC01315393 -OEChem-08230709453D 61 64 0 0 0 0 0 0 0999 V2000 -13.6141 -1.4803 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2400 -0.8074 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4047 0.6121 0.0704 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2722 1.3650 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0340 0.7507 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8725 1.5275 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9684 2.9213 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2072 3.5269 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3602 2.7554 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5789 3.3575 0.0842 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5491 0.8779 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4713 1.6009 0.0444 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2137 0.9836 0.0347 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0944 1.7344 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1760 2.9448 0.0393 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7417 1.0704 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4481 2.3365 0.0219 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0158 1.3104 0.0092 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 1.2144 -0.4298 -0.0118 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0471 0.5854 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2850 1.7328 -0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7467 3.0579 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4492 3.5503 -1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8987 4.8558 -1.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6581 5.6721 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9611 5.1787 1.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5062 3.8750 1.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1058 6.9558 0.0086 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8160 7.3973 -1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5233 0.5110 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2851 1.6402 0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6624 1.5627 0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2889 0.3719 -0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5397 -0.7497 -0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1616 -0.6872 -0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4885 -2.5630 0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1618 -1.1831 0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1710 -1.1741 -0.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6924 -1.1046 -0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6831 -1.1136 0.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9644 -0.3270 0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0724 3.5243 0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2801 4.6045 0.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9271 3.5276 0.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4765 -0.1996 0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1485 0.0158 0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6466 0.4536 -0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6373 0.4446 0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6404 2.9135 -1.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 5.2402 -1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7740 5.8145 1.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9636 3.4910 1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1715 7.3136 -2.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1162 8.4368 -1.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7021 6.7784 -1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7973 2.5714 0.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2530 2.4345 0.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3675 0.3176 -0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0349 -1.6760 -0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5780 -1.5635 -0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 10 45 1 0 0 0 0 11 12 2 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 31 1 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 35 2 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 M END > ZINC01315393 $$$$ ZINC01328987 -OEChem-08230709453D 62 65 0 0 0 0 0 0 0999 V2000 9.8098 7.1289 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8045 8.3192 0.9969 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5909 9.4549 0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6697 9.1899 -0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3949 10.2314 -0.9754 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0396 11.5410 -0.7092 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9589 11.8127 0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2286 10.7690 0.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1335 11.0408 1.4873 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9405 10.4658 1.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8074 9.7395 0.2747 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7720 10.7252 2.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3240 9.8188 1.5545 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1430 10.2897 2.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3569 11.0848 3.7964 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2730 11.2067 4.4786 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3242 10.4950 3.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8564 9.8947 2.8326 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9317 10.3677 4.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5199 11.0454 5.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7797 10.9241 5.9867 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6811 10.1280 5.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2730 9.4474 4.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0237 9.5689 3.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9966 10.0073 5.7380 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2524 10.1278 4.6653 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9803 9.2085 3.6165 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4477 10.0767 5.4321 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1783 11.7386 3.9551 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7687 12.8075 4.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7059 14.0722 4.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0622 14.2660 2.8405 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4767 13.1961 2.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5345 11.9324 2.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5731 13.2402 0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2140 13.6840 1.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1910 6.3296 0.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4112 7.4399 -0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8308 6.7690 -0.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2588 8.0244 1.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7778 8.6407 1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9497 8.1681 -0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2408 10.0216 -1.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6080 12.3523 -1.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2329 11.6431 2.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5519 11.7927 2.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0190 10.3914 3.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2196 11.6636 6.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0988 11.4482 6.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9744 8.8264 3.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3390 9.0432 2.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1756 9.8569 6.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2754 12.6553 5.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1630 14.9081 4.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0164 15.2534 2.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9738 13.3475 1.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0771 11.0965 2.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9219 13.8825 -0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4886 13.3142 0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8652 13.0417 2.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2984 13.6100 1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9349 14.7165 1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 5 43 1 0 0 0 0 6 7 2 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 45 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 14 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 25 52 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 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 33 2 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 35 36 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 M END > ZINC01328987 $$$$ ZINC01433613 -OEChem-08230709453D 59 61 0 0 0 0 0 0 0999 V2000 8.3001 13.6635 0.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0289 12.8333 0.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3807 11.4636 0.4808 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3595 10.5852 0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0515 11.0325 0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0048 10.1271 0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2848 8.7727 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5919 8.3347 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6314 9.2341 0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9181 8.7961 0.0753 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5086 8.5935 1.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8653 8.7112 2.2927 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9384 8.2281 1.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6794 8.0863 0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0158 7.7510 0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6191 7.5432 1.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8893 7.6765 2.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5537 8.0174 2.5686 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0519 7.1771 1.5174 N 0 3 0 0 0 0 0 0 0 0 0 0 14.5858 6.9940 2.5967 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6969 7.0591 0.4910 O 0 5 0 0 0 0 0 0 0 0 0 0 2.6080 10.5984 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 9.7434 0.2245 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8718 8.4665 0.7502 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8948 7.5384 0.7306 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1892 7.8086 0.2578 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1488 6.1648 1.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0595 5.3482 1.1570 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0665 4.0279 1.6128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0716 3.4875 2.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0612 2.1821 2.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0806 1.4127 2.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2131 1.9456 1.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2113 3.2525 1.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4529 1.1015 1.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8489 13.2956 1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9252 13.5782 -0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0318 14.7083 1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4801 13.2013 -0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4037 12.9187 1.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8393 12.0796 0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4775 8.0698 -0.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8072 7.2884 -0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2084 8.2432 -0.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5914 7.6461 -0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3664 7.5128 3.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9854 8.1214 3.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3939 11.6550 0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7386 8.2504 1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4111 6.2489 2.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9694 5.6948 0.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8547 5.7244 0.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9636 4.0876 2.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9457 1.7612 3.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0861 0.3919 2.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0977 3.6696 1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0786 1.2178 2.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0077 1.4214 0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1689 0.0548 1.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 7 8 2 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 22 23 2 3 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 49 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 50 1 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 33 2 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 34 56 1 0 0 0 0 35 57 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC01433613 $$$$ ZINC01435104 -OEChem-08230709453D 59 61 0 0 0 0 0 0 0999 V2000 3.1669 -0.0500 -9.9311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3901 0.2472 -8.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0160 -0.4168 -7.5471 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4464 -0.2551 -6.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3127 0.5242 -6.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7304 0.6886 -4.9265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2998 0.0689 -3.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4270 -0.7114 -3.9564 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0056 -0.8743 -5.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1202 -1.6400 -5.3441 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3011 -0.9952 -5.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3453 0.2085 -5.2500 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5424 -1.7516 -5.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4959 -3.1360 -5.8476 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6581 -3.8353 -6.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8695 -3.1698 -6.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9235 -1.7989 -5.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7682 -1.0863 -5.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1133 -3.9278 -6.4269 N 0 3 0 0 0 0 0 0 0 0 0 0 11.1811 -3.3447 -6.4849 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0690 -5.1346 -6.5856 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.4782 1.5188 -4.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8657 1.8900 -3.5923 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0481 1.9129 -2.5306 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3784 2.1789 -1.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5535 2.3985 -1.0738 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6045 2.2035 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1018 2.5133 1.1076 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6045 2.5915 2.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9759 2.3702 2.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 2.4525 3.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0035 2.7450 4.6924 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6379 2.9611 4.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0636 2.8850 3.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5521 3.1198 3.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1730 -1.1249 -10.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6895 0.4565 -10.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1915 0.3067 -9.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3654 -0.1095 -8.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3840 1.3221 -8.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8781 1.0044 -7.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 0.1975 -2.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8635 -1.1935 -3.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5517 -3.6573 -5.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6230 -4.9054 -6.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8723 -1.2856 -6.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8117 -0.0163 -5.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0413 1.8182 -5.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9877 1.7373 -2.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0846 1.2289 -0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3608 2.9656 -0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0600 2.6641 1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4977 2.1373 1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7385 2.2839 3.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5494 2.8044 5.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1190 3.1894 5.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0705 2.1736 3.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8174 3.8148 4.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8451 3.5406 2.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 7 8 2 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 22 23 2 3 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 49 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 50 1 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 33 2 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 34 35 1 0 0 0 0 35 57 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC01435104 $$$$ ZINC01435105 -OEChem-08230709453D 59 61 0 0 0 0 0 0 0999 V2000 0.5900 0.7969 -11.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2284 1.0139 -9.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9638 1.7970 -9.6103 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4251 2.0828 -8.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7456 1.6199 -7.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2225 1.9154 -5.9727 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3870 2.6730 -5.8226 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0560 3.1365 -6.9355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5825 2.8425 -8.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2490 3.2971 -9.3001 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0766 2.4308 -9.9158 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2760 1.3339 -9.4332 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7417 2.8146 -11.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5192 4.0767 -11.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1398 4.4268 -12.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9893 3.5344 -13.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2183 2.2840 -12.9964 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6002 1.9190 -11.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6558 3.9189 -14.8074 N 0 3 0 0 0 0 0 0 0 0 0 0 -7.4038 3.1355 -15.3643 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4562 5.0189 -15.2910 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.5023 1.4240 -4.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9467 1.6995 -3.5960 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2623 1.2325 -2.4663 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7238 1.5186 -1.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7319 2.1804 -1.1007 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0124 1.0163 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6848 1.4579 1.1929 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1868 1.1118 2.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9663 0.3441 2.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4583 0.0074 3.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7989 0.4251 4.9438 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3516 1.1852 4.8425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8465 1.5296 3.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1011 2.3573 3.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7532 1.7618 -11.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4993 0.1996 -11.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2250 0.2749 -11.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0434 1.5359 -9.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0651 0.0491 -9.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1520 1.0315 -7.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7603 2.8996 -4.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9533 3.7260 -6.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8599 4.7758 -11.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9655 5.4011 -13.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8829 1.5925 -13.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7795 0.9426 -11.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3951 0.8348 -4.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5437 0.7033 -2.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0486 -0.0729 -0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0274 1.4136 -0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4922 1.9905 1.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 0.0138 1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3565 -0.5865 3.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1833 0.1566 5.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8641 1.5098 5.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9687 1.6986 3.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1809 3.0126 4.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 2.9594 2.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 7 8 2 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 22 23 2 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 49 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 50 1 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 33 2 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 34 35 1 0 0 0 0 35 57 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC01435105 $$$$ ZINC01441790 -OEChem-08230709453D 61 64 0 0 0 0 0 0 0999 V2000 6.3336 11.3137 -2.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0228 10.9191 -3.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5675 9.6444 -2.4819 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4178 9.1516 -2.9829 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8122 9.7701 -3.8355 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8945 7.8616 -2.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7017 7.3489 -3.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2159 6.1448 -2.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9107 5.4378 -1.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0957 5.9479 -1.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5899 7.1488 -1.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4160 4.2200 -1.1210 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2678 3.2423 -0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4635 3.3866 -0.9128 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7457 1.9910 -0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5987 1.0061 0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1459 -0.2463 0.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9398 -0.9024 1.4448 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8987 -0.7174 0.6531 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0629 0.0139 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0013 -0.5813 -0.6969 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0131 0.2130 -1.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8728 0.0063 -2.8842 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0506 0.8364 -3.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9182 0.6437 -4.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6162 -0.3725 -5.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4425 -1.1993 -4.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5708 -1.0099 -3.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0094 1.7768 0.0796 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5519 -2.0258 1.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8074 -3.0967 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1967 -3.4689 -0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0391 -4.4482 -1.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 -5.0617 -1.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2785 -4.6931 -0.8253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0441 -3.7108 0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0879 10.5508 -2.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6753 12.2706 -2.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1714 11.4006 -1.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1849 10.8321 -4.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2685 11.6819 -2.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1623 7.8968 -3.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2944 5.7483 -2.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6302 5.3988 -0.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5117 7.5420 -1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4585 4.0754 -1.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6586 1.1583 0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0069 -0.1017 -1.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8735 1.2682 -1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5088 1.6331 -3.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2729 1.2899 -5.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5162 -0.5202 -6.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9881 -1.9930 -5.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2167 -1.6557 -2.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1627 -2.2166 2.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5018 -2.0338 1.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1643 -2.9923 -0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7440 -4.7360 -2.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4594 -5.8287 -2.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2449 -5.1724 -0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8273 -3.4229 0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 43 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 46 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 29 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 30 1 0 0 0 0 20 21 2 0 0 0 0 20 29 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 26 27 2 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 35 2 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 M END > ZINC01441790 $$$$ ZINC01464602 -OEChem-08230709453D 62 65 0 0 0 0 0 0 0999 V2000 10.2098 -10.6178 -0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8279 -10.0230 -0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5987 -8.9194 -0.9749 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4086 -8.2744 -0.8575 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1224 -7.1937 -1.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9159 -6.5365 -1.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9824 -6.9586 -0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2756 -8.0410 0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4816 -8.6972 0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6850 -6.2550 -0.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6501 -4.8802 -0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4253 -4.2053 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2296 -4.9080 -0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2391 -6.3051 -0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4741 -6.9905 -0.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4799 -8.3875 -0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2991 -9.0742 -0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0758 -8.3978 -0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0381 -7.0391 -0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0852 -9.1049 -0.4559 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2979 -8.3598 -0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3093 -10.4285 -0.6928 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5855 -11.0601 -0.8131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4099 -2.7333 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4550 -2.1119 -0.1443 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -2.0788 -0.0205 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2158 -0.6806 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1611 0.0053 -0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1424 1.3862 -0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1722 2.0859 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2238 1.4060 0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2485 0.0252 0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1444 3.8475 0.0439 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4925 4.2734 0.1876 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3297 4.2528 -1.0475 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3525 4.3097 1.4229 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2565 -10.9605 -1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9728 -9.8572 -0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3846 -11.4596 0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7811 -9.6803 0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0649 -10.7836 -0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8457 -6.8672 -2.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6940 -5.6958 -2.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5568 -8.3676 0.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7075 -9.5382 0.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5727 -4.3188 -0.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2927 -4.3797 -0.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4151 -8.9195 -0.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9090 -6.5286 -0.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2872 -7.8048 0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3847 -7.6628 -1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1469 -9.0433 -0.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0909 -10.6909 -1.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1880 -10.8323 0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4510 -12.1389 -0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4089 -2.5776 0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6437 -0.5405 -1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6752 1.9202 -1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0265 1.9554 1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0699 -0.5052 1.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0101 3.6384 2.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2311 5.2516 1.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 45 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 13 14 2 0 0 0 0 13 47 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 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 33 34 2 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 M END > ZINC01464602 $$$$ ZINC01474436 -OEChem-08230709453D 61 64 0 0 0 0 0 0 0999 V2000 2.7989 -13.1608 0.9619 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8213 -12.0603 0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7586 -11.0654 1.5685 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9294 -10.0098 1.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8207 -9.0079 2.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0210 -7.9353 2.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7590 -7.8599 0.9153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6546 -8.8658 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1917 -9.9351 0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6145 -6.7701 0.6931 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9879 -6.7969 0.5901 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3821 -5.5626 0.3773 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3666 -4.7760 0.3455 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2594 -5.4587 0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3772 -4.8069 0.5741 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0244 -3.0546 0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3154 -2.2772 0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3704 -2.8515 0.4509 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2978 -0.9439 0.0847 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4980 -0.2212 0.0769 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4746 1.0750 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2996 1.8153 0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3568 1.1740 1.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7440 1.8670 1.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9131 3.2037 1.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0229 3.8496 0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1262 3.1602 0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1487 5.1588 0.3139 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8501 5.7575 -0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9974 3.8836 1.9027 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8537 -7.9905 0.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3477 -9.1803 1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1626 -10.2891 1.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4755 -10.2269 0.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9818 -9.0522 0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1793 -7.9344 0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7890 -12.7299 1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4576 -13.6168 1.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8467 -13.9196 0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8312 -12.4912 0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1626 -11.6043 -0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3949 -9.0666 3.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1056 -7.1553 2.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2322 -8.8100 -0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2761 -10.7157 -0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6203 -2.6799 1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4771 -2.9364 -0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4543 -0.4848 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3158 1.6113 -0.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4878 0.1345 1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4742 1.3691 2.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8527 3.6598 -0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8169 5.7046 -0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9029 5.2240 -1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5926 6.8006 -0.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7648 3.8414 1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3217 -9.2315 1.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7737 -11.2089 1.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1079 -11.0992 0.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0075 -9.0103 0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5758 -7.0180 -0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 45 1 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 20 21 2 3 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 25 26 2 0 0 0 0 25 30 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 35 2 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 M END > ZINC01474436 $$$$ ZINC01474437 -OEChem-08230709453D 61 64 0 0 0 0 0 0 0999 V2000 4.2374 8.8565 -0.9648 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8160 7.3973 -1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1058 6.9558 0.0086 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6581 5.6721 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9611 5.1787 1.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5062 3.8750 1.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7467 3.0579 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4492 3.5503 -1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8987 4.8558 -1.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2850 1.7328 -0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0471 0.5854 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2144 -0.4298 -0.0118 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0158 1.3104 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4481 2.3365 0.0219 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7417 1.0704 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0944 1.7344 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1760 2.9448 0.0392 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2137 0.9836 0.0346 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4713 1.6009 0.0443 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5491 0.8779 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8725 1.5275 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9684 2.9213 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2072 3.5269 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3602 2.7554 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2722 1.3650 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0340 0.7507 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4047 0.6121 0.0701 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.2400 -0.8074 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5789 3.3575 0.0840 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5233 0.5110 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2852 1.6400 0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6626 1.5624 0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2888 0.3718 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5395 -0.7496 -0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1614 -0.6870 -0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7791 9.1933 -1.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3513 9.4754 -0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8819 8.9402 -0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7021 6.7784 -1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1715 7.3136 -2.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7740 5.8145 1.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9636 3.4910 1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6404 2.9135 -1.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 5.2402 -1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6466 0.4536 -0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6373 0.4446 0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1485 0.0158 0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4765 -0.1996 0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0724 3.5243 0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2801 4.6045 0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9644 -0.3270 0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6924 -1.1046 -0.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6832 -1.1136 0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2190 -1.2868 0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9271 3.5276 0.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7976 2.5711 0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2533 2.4341 0.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3674 0.3174 -0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0345 -1.6759 -0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5777 -1.5631 -0.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 45 1 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 25 26 2 0 0 0 0 25 30 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 35 2 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 M END > ZINC01474437 $$$$ ZINC01474450 -OEChem-08230709453D 61 64 0 0 0 0 0 0 0999 V2000 15.1174 6.6264 -3.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7853 7.0292 -2.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7136 6.6811 -3.4113 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4532 6.9733 -2.9937 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3666 6.6622 -3.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0863 6.9584 -3.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8866 7.5680 -2.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9747 7.8847 -1.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2542 7.5829 -1.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5858 7.8691 -1.7117 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0476 9.1191 -1.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 8.9418 -1.0964 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5387 7.6867 -1.0492 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5861 6.9831 -1.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6859 5.2263 -1.5094 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0136 4.7882 -0.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8626 3.2888 -0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7943 2.5854 -1.3038 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6926 2.7292 -0.6070 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5523 1.3352 -0.6073 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3928 0.7996 -0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1634 1.5850 -0.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1630 2.6660 -1.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0125 3.4016 -1.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1487 3.0691 -0.9843 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1631 2.0000 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0095 1.2524 0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0200 0.2036 0.9665 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3063 1.6822 0.5621 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4541 2.4932 0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7352 10.4147 -1.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9324 10.4785 -2.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5663 11.6918 -2.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0241 12.8420 -2.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8405 12.7849 -1.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1934 11.5790 -1.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2405 7.1497 -4.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9349 6.8920 -2.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1259 5.5506 -3.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7768 8.1051 -2.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6622 6.5059 -1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5220 6.1880 -4.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2404 6.7162 -4.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8201 8.3633 -0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1005 7.8256 -1.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2864 5.2267 -1.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8428 5.1704 0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9477 3.2916 -0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3290 -0.2215 -0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0650 2.9275 -2.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0161 4.2391 -2.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0466 3.6485 -1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1330 0.4522 1.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2948 2.1327 0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2367 3.5269 0.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7062 2.4387 -0.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3592 9.5807 -2.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4901 11.7433 -3.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5267 13.7886 -2.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4225 13.6864 -0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2694 11.5358 -0.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 45 1 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 20 21 2 3 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 25 26 2 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 35 2 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 M END > ZINC01474450 $$$$ ZINC01474451 -OEChem-08230709453D 61 64 0 0 0 0 0 0 0999 V2000 -10.0073 -2.9866 1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5059 -3.2346 1.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8201 -2.7650 0.0943 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4686 -2.9112 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7406 -2.4767 -1.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3679 -2.6246 -1.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7163 -3.2085 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4458 -3.6487 1.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8179 -3.4952 1.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3214 -3.3589 0.0117 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6112 -4.5391 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3372 -4.2215 -0.0166 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2025 -2.9436 -0.0114 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3825 -2.3644 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6960 -0.6306 0.0149 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0184 1.5028 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0771 2.0950 0.0185 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1395 2.1925 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1205 3.5933 0.0107 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2356 4.2575 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2156 5.7312 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4145 6.4499 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3916 7.8283 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1851 8.5072 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9887 7.8079 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9959 6.4180 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1755 5.7291 0.0226 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1926 8.4816 0.0496 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1254 9.9090 0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1764 -5.9049 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5260 -6.1048 -0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0460 -7.3826 -0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2355 -8.4636 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8981 -8.2719 0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3641 -6.9999 0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5305 -3.3448 1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1883 -1.9187 0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3728 -3.5196 0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3250 -4.3026 1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1404 -2.7016 2.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2476 -2.0225 -1.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8013 -2.2863 -1.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9399 -4.1074 1.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3851 -3.8339 2.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9860 1.7190 -0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1781 3.7303 -0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3585 5.9255 -0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3193 8.3812 0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1763 9.5872 0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5106 5.5246 0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4135 10.2430 0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3965 10.2526 -0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1347 10.3203 0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1608 -5.2614 -0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0889 -7.5392 -0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6485 -9.4615 -0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2708 -9.1199 0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3199 -6.8516 0.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 45 1 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 25 26 2 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 35 2 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 M END > ZINC01474451 $$$$ ZINC01474452 -OEChem-08230709453D 64 67 0 0 0 0 0 0 0999 V2000 15.1144 6.6311 -3.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7825 7.0334 -2.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7105 6.6853 -3.4148 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4502 6.9771 -2.9965 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3633 6.6660 -3.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0831 6.9617 -3.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8838 7.5709 -2.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9722 7.8876 -1.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2516 7.5863 -1.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5831 7.8716 -1.7126 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0447 9.1213 -1.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8075 8.9436 -1.0962 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5363 7.6885 -1.0493 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5838 6.9852 -1.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6840 5.2285 -1.5108 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0119 4.7898 -0.9742 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8614 3.2903 -0.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7931 2.5873 -1.3057 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6916 2.7303 -0.6080 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5517 1.3363 -0.6086 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3924 0.8004 -0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1628 1.5862 -0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1612 2.6682 -1.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0107 3.4046 -1.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1498 3.0708 -0.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1630 2.0010 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0091 1.2529 0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0187 0.2026 0.9676 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3051 1.6828 0.5694 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4531 2.4942 0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6319 1.9877 1.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7320 10.4172 -1.6805 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9288 10.4815 -2.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5624 11.6950 -2.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0201 12.8449 -2.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8368 12.7873 -1.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1900 11.5811 -1.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9321 6.8967 -2.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1231 5.5554 -3.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2369 7.1548 -4.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7738 8.1092 -2.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6599 6.5098 -1.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5184 6.1921 -4.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2370 6.7195 -4.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8179 8.3659 -0.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0981 7.8289 -1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2844 5.2283 -1.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8415 5.1716 0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9467 3.2924 -0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3289 -0.2214 -0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0624 2.9301 -2.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0135 4.2431 -2.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0480 3.6503 -1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1359 0.4493 1.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2350 3.5276 0.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7071 2.4407 -0.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8500 0.9543 0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3780 2.0412 2.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5076 2.6066 0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3556 9.5839 -2.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4859 11.7469 -3.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5224 13.7917 -2.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4188 13.6885 -0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2663 11.5376 -0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 49 1 0 0 0 0 20 21 2 3 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 35 36 2 0 0 0 0 35 62 1 0 0 0 0 36 37 1 0 0 0 0 36 63 1 0 0 0 0 37 64 1 0 0 0 0 M END > ZINC01474452 $$$$ ZINC01474454 -OEChem-08230709453D 65 68 0 0 0 0 0 0 0999 V2000 -4.2908 6.0922 -4.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2089 4.5905 -4.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1654 3.8065 -4.7565 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0932 2.4299 -4.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0591 1.8334 -3.9617 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1036 2.6232 -3.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1778 3.9992 -3.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9832 0.4365 -3.8725 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0120 -0.3811 -4.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3244 -1.6140 -4.0819 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4096 -1.6258 -3.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8594 -0.4012 -3.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3156 0.0741 -2.3663 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.9029 -1.5503 -1.8256 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1769 -1.3871 -1.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6422 -0.2810 -0.8587 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7994 -2.4699 -0.5309 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.9838 -2.3181 0.2019 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5048 -3.3384 0.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7018 -4.5552 1.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3344 -5.7779 1.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5783 -6.9188 1.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1889 -6.8475 1.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5559 -5.6303 1.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3066 -4.4869 1.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1977 -5.5645 1.1894 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6143 -4.2827 0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4480 -7.9703 1.6461 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1935 -8.1103 1.6956 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6224 -8.1108 1.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8374 0.0489 -5.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8090 1.3197 -5.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7088 1.7192 -6.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3676 0.8575 -6.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3408 -0.4094 -6.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7551 -0.8163 -5.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4501 1.2551 -7.3840 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5220 0.3190 -7.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8819 6.4774 -3.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2867 6.5142 -4.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7631 6.3712 -5.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9694 4.2712 -5.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8407 1.8182 -5.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3007 2.1621 -2.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4322 4.6140 -2.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0926 -2.1767 -2.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1453 -2.0202 -1.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4274 -3.3542 -0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5266 -3.2960 1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4128 -5.8330 1.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8147 -3.5425 0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5279 -4.3707 0.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9421 -3.9124 -0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9280 -3.5875 1.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2262 -8.1337 2.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9838 -9.1213 1.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9794 -7.4431 2.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9940 -7.7684 0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6459 1.9904 -5.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6842 2.7037 -6.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1800 -1.0766 -6.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7750 -1.8016 -4.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1589 -0.5831 -8.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3207 0.7616 -8.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9040 0.0647 -6.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 45 1 0 0 0 0 8 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 48 1 0 0 0 0 18 19 2 3 0 0 0 19 20 1 0 0 0 0 19 49 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 29 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 35 2 0 0 0 0 34 37 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 38 63 1 0 0 0 0 38 64 1 0 0 0 0 38 65 1 0 0 0 0 M END > ZINC01474454 $$$$ ZINC01474522 -OEChem-08230709453D 65 68 0 0 0 0 0 0 0999 V2000 1.5666 1.2923 -7.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3657 0.8533 -6.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7049 1.7143 -6.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8074 1.3186 -5.7717 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8388 0.0484 -5.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7572 -0.8170 -5.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3389 -0.4090 -6.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0141 -0.3800 -4.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3281 -1.6126 -4.0805 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4138 -1.6226 -3.3931 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8616 -0.3966 -3.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9838 0.4388 -3.8711 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0573 1.8372 -3.9602 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0998 2.6241 -3.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1696 4.0000 -3.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2025 4.5964 -4.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1628 3.8106 -4.7562 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0907 2.4344 -4.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2739 5.9513 -4.2217 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2519 6.6982 -3.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3172 0.0818 -2.3667 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.9074 -1.5414 -1.8253 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1813 -1.3755 -1.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6447 -0.2685 -0.8596 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8059 -2.4569 -0.5306 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.9902 -2.3027 0.2018 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5131 -3.3218 0.8122 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7122 -4.5399 1.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3471 -5.7614 1.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5930 -6.9034 1.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2034 -6.8346 1.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5682 -5.6186 1.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3169 -4.4740 1.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2099 -5.5552 1.1919 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6242 -4.2746 0.9488 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4645 -7.9586 1.6496 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2103 -8.0938 1.6986 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6392 -8.0917 1.7103 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2871 1.7720 -6.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0277 0.4239 -7.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2537 1.9987 -8.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6777 2.6982 -6.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6423 1.9918 -5.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7767 -1.8024 -4.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1780 -1.0761 -6.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2982 2.1600 -2.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4225 4.6122 -2.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9667 4.2753 -5.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8383 1.8228 -5.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2796 6.4294 -3.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4271 7.7639 -3.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2693 6.4711 -2.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0980 -2.1679 -2.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1508 -2.0123 -1.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4353 -3.3420 -0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5349 -3.2774 1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4255 -5.8145 1.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8233 -3.5305 0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9511 -3.9041 -0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9369 -3.5784 1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5380 -4.3644 0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2432 -8.1218 2.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0024 -9.1015 1.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9952 -7.4230 2.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0100 -7.7492 0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 45 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 26 27 2 3 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 37 1 0 0 0 0 31 32 2 0 0 0 0 31 36 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 38 63 1 0 0 0 0 38 64 1 0 0 0 0 38 65 1 0 0 0 0 M END > ZINC01474522 $$$$ ZINC01474523 -OEChem-08230709453D 65 68 0 0 0 0 0 0 0999 V2000 2.4634 3.7936 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1637 3.0563 -0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0240 3.6326 -1.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2173 2.9631 -0.9314 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2252 1.7038 -0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0229 1.1263 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1635 1.8064 -0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.9834 -0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6434 -0.2997 0.1080 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8898 -0.5890 0.2257 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6219 0.4915 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7638 1.5321 -0.1587 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1001 2.8769 -0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7747 3.8365 0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1012 5.1605 0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7641 5.5300 -0.8066 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0946 4.5705 -1.7525 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7634 3.2471 -1.5386 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0903 6.8328 -1.0176 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7195 7.7672 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3799 0.5834 0.1436 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.7712 -1.1518 0.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2651 -1.3180 0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9937 -0.3576 0.4506 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7917 -2.5336 0.8345 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.1805 -2.6881 0.9350 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.6876 -3.8588 1.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1491 -4.0214 1.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9891 -2.9153 1.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3603 -3.0721 1.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9024 -4.3277 1.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0681 -5.4302 1.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6964 -5.2808 1.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6016 -6.6558 1.8854 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.6868 -7.7433 2.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2509 -4.4777 1.5765 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.1789 -1.9968 1.0704 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.5549 -0.7380 0.8096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6673 4.4093 -0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2719 3.0751 -1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3912 4.4296 -1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 4.6085 -1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1438 3.4141 -1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0218 0.1509 0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0940 1.3624 0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2626 3.5483 1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8444 5.9078 1.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6106 4.8586 -2.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0207 2.5002 -2.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0378 8.7676 -0.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2005 7.4932 0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6372 7.7534 0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3944 -1.7727 -0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3031 -1.4556 1.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2091 -3.3015 0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0390 -4.7137 1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5687 -1.9396 0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0493 -6.1368 1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0148 -7.5405 2.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2419 -8.6608 2.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1059 -7.8583 1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.5952 -4.3635 2.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8891 -0.4847 1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9803 -0.8018 -0.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3192 0.0327 0.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 45 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 37 1 0 0 0 0 31 32 2 0 0 0 0 31 36 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 38 63 1 0 0 0 0 38 64 1 0 0 0 0 38 65 1 0 0 0 0 M END > ZINC01474523 $$$$ ZINC01474588 -OEChem-08230709453D 65 68 0 0 0 0 0 0 0999 V2000 -11.9774 -3.8118 -0.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8475 -2.8017 -0.6754 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6160 -3.4988 -0.4768 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5040 -2.7425 -0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5981 -1.3634 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4535 -0.5894 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2185 -1.2132 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1335 -2.5895 0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2703 -3.3577 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1800 -4.7140 -0.0803 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5477 0.8818 -0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4703 1.6015 -0.1265 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2959 1.0516 -0.6567 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1467 1.7549 -0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1293 2.8641 -0.1305 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8835 1.1634 -1.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5235 2.3416 -0.9957 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2117 1.4190 -1.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2996 0.2142 -2.2427 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8448 -0.1587 -2.6927 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 0.7845 -2.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0872 1.8258 -1.8653 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6421 3.0482 -1.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1344 3.9377 -2.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6764 5.1423 -1.9999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7378 5.4596 -0.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2507 4.5687 0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7041 3.3659 -0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2758 6.6437 -0.2549 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7579 7.5127 -1.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1649 0.7375 -2.8658 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0603 1.6639 -2.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3933 1.6130 -2.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8441 0.6490 -3.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9557 -0.2703 -4.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6221 -0.2299 -3.7628 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1579 0.6055 -3.9109 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0167 1.5806 -3.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9168 -3.2800 -1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7606 -4.4231 -1.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0599 -4.4520 -0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0644 -2.1904 0.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7651 -2.1615 -1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5540 -0.8853 -0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3313 -0.6175 0.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1790 -3.0706 0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0052 -5.0924 -0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5134 1.3607 0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3098 0.1647 -1.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0285 0.9490 -2.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6437 0.2405 -0.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0901 3.6891 -3.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0560 5.8359 -2.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2986 4.8162 1.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3253 2.6723 0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9385 7.7728 -1.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1602 8.4198 -0.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5425 7.0085 -1.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7097 2.4165 -1.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0873 2.3267 -2.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3102 -1.0183 -4.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9318 -0.9452 -4.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6757 2.5795 -3.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 1.4719 -2.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0356 1.4343 -3.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 10 47 1 0 0 0 0 11 12 2 3 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 49 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 31 1 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 35 2 0 0 0 0 34 37 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 38 63 1 0 0 0 0 38 64 1 0 0 0 0 38 65 1 0 0 0 0 M END > ZINC01474588 $$$$ ZINC01474589 -OEChem-08230709453D 65 68 0 0 0 0 0 0 0999 V2000 -13.6142 -1.4806 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2401 -0.8078 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4047 0.6117 0.0698 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2722 1.3646 0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0340 0.7503 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8725 1.5271 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9684 2.9209 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2072 3.5265 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3602 2.7550 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5789 3.3572 0.0837 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5491 0.8775 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4713 1.6005 0.0441 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2137 0.9831 0.0345 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0944 1.7340 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1760 2.9443 0.0391 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7417 1.0699 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4481 2.3359 0.0219 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0157 1.3098 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2143 -0.4301 -0.0118 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0474 0.5848 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2857 1.7324 -0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7475 3.0575 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4501 3.5495 -1.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9006 4.8547 -1.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6596 5.6714 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9621 5.1786 1.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5070 3.8749 1.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1075 6.9551 0.0076 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8183 7.3961 -1.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5233 0.5100 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2844 1.6398 0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6608 1.5642 0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2905 0.3696 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5373 -0.7546 -0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1604 -0.6890 -0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6475 0.3007 -0.0667 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3607 1.4942 0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4886 -2.5633 0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1618 -1.1834 0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1710 -1.1744 -0.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6924 -1.1050 -0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6832 -1.1140 0.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9644 -0.3274 0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0724 3.5239 0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2800 4.6041 0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9271 3.5272 0.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4765 -0.2001 0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1485 0.0153 0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6465 0.4531 -0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6373 0.4440 0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6410 2.9127 -1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4440 5.2388 -1.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7747 5.8147 1.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9643 3.4912 1.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1185 8.4356 -1.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7043 6.7770 -1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1741 7.3121 -2.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7955 2.5703 0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2503 2.4366 0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0308 -1.6817 -0.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5752 -1.5638 -0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4326 1.3018 0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1009 2.2805 -0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0928 1.8106 1.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 10 47 1 0 0 0 0 11 12 2 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 49 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 31 1 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 35 2 0 0 0 0 34 37 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 38 63 1 0 0 0 0 38 64 1 0 0 0 0 38 65 1 0 0 0 0 M END > ZINC01474589 $$$$ ZINC01474615 -OEChem-08230709453D 65 68 0 0 0 0 0 0 0999 V2000 -1.5426 10.4861 0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1258 9.9088 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1930 8.4814 0.0466 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9884 7.8077 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1851 8.5072 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3913 7.8285 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4141 6.4497 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2156 5.7312 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9956 6.4182 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1759 5.7293 0.0229 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2356 4.2575 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1205 3.5933 0.0107 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1395 2.1925 0.0030 N 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 -1.0771 2.0950 0.0185 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6960 -0.6306 0.0149 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3825 -2.3644 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2030 -2.9434 -0.0114 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3374 -4.2213 -0.0166 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6114 -4.5394 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3218 -3.3594 0.0117 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7168 -3.2091 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4465 -3.6491 1.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8186 -3.4958 1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4691 -2.9121 0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7409 -2.4778 -1.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3682 -2.6255 -1.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8206 -2.7661 0.0928 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5067 -3.2355 1.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1761 -5.9051 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5260 -6.1039 -0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0476 -7.3799 -0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2350 -8.4657 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8932 -8.2717 0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3625 -6.9995 0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7543 -9.7213 -0.0136 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1416 -9.8491 -0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0650 10.1434 0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4913 11.5748 0.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0809 10.1512 -0.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 10.2437 0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3966 10.2515 -0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1763 9.5872 0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3190 8.3814 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3582 5.9253 -0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5108 5.5251 0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1781 3.7303 -0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9860 1.7190 -0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9407 -4.1076 1.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3860 -3.8344 2.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2477 -2.0238 -1.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8013 -2.2874 -1.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3257 -4.3034 1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1415 -2.7023 2.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5763 -3.0590 1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1596 -5.2596 -0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0906 -7.5350 -0.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2645 -9.1187 0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3188 -6.8494 0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3230 -9.4560 -1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4268 -10.9006 -0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7333 -9.2884 0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 8 2 0 0 0 0 7 46 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 47 1 0 0 0 0 11 12 2 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 49 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 31 1 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 35 2 0 0 0 0 34 37 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 38 63 1 0 0 0 0 38 64 1 0 0 0 0 38 65 1 0 0 0 0 M END > ZINC01474615 $$$$ ZINC01474670 -OEChem-08230709453D 64 67 0 0 0 0 0 0 0999 V2000 1.5646 1.2917 -7.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3639 0.8529 -6.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7066 1.7141 -6.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8090 1.3185 -5.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8404 0.0483 -5.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7589 -0.8172 -5.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3372 -0.4092 -6.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0156 -0.3800 -4.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3295 -1.6124 -4.0803 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4149 -1.6225 -3.3925 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8630 -0.3967 -3.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9856 0.4391 -3.8711 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0595 1.8360 -3.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1026 2.6246 -3.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1748 4.0007 -3.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2052 4.5933 -4.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1629 3.8106 -4.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0928 2.4339 -4.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2848 6.0951 -4.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3183 0.0813 -2.3653 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.9080 -1.5420 -1.8238 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1817 -1.3765 -1.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6453 -0.2697 -0.8574 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8058 -2.4581 -0.5284 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.9899 -2.3042 0.2044 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5123 -3.3234 0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7112 -4.5414 1.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3456 -5.7630 1.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5912 -6.9049 1.4736 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2017 -6.8358 1.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5669 -5.6196 1.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3159 -4.4752 1.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2086 -5.5559 1.1930 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6233 -4.2752 0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4624 -7.9596 1.6509 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2081 -8.0954 1.7008 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6371 -8.0937 1.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2854 1.7714 -6.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0253 0.4231 -7.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2514 1.9980 -8.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6793 2.6981 -6.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6439 1.9917 -5.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7785 -1.8027 -4.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1763 -1.0764 -6.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3003 2.1624 -2.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4282 4.6145 -2.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9663 4.2763 -5.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8413 1.8231 -5.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8752 6.4814 -3.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2801 6.5156 -4.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7568 6.3745 -5.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0988 -2.1685 -2.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1511 -2.0128 -1.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4351 -3.3431 -0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5340 -3.2793 1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4240 -5.8164 1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8225 -3.5316 0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9358 -3.5791 1.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5370 -4.3648 0.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9506 -3.9047 -0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2408 -8.1229 2.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9929 -7.4251 2.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0083 -7.7511 0.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0000 -9.1035 1.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 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 45 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 25 26 2 3 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 36 1 0 0 0 0 30 31 2 0 0 0 0 30 35 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 M END > ZINC01474670 $$$$ ZINC01474808 -OEChem-08230709453D 62 65 0 0 0 0 0 0 0999 V2000 -12.6656 0.4923 0.7672 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5544 1.4775 0.2366 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.9988 2.6403 -0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6301 2.8259 -0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0605 4.0195 -0.5611 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8742 5.0253 -1.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2418 4.8328 -1.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8070 3.6421 -0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1525 3.4573 -0.8060 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.9324 3.8698 0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0347 5.8104 -1.6856 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.3877 7.0070 -2.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5989 4.2205 -0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6944 3.2920 -0.2643 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5214 3.8163 -0.2468 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6021 5.1129 -0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9283 5.4185 -0.5892 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.4870 6.6847 -0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3153 7.2574 0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8596 8.5076 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5896 9.1839 -1.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7695 8.6136 -2.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2176 7.3661 -1.9911 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2553 6.2475 -0.5017 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8744 5.1105 -0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5795 5.8813 -0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5892 7.0814 -0.4100 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4106 5.2373 -0.0454 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2068 5.9539 -0.0538 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0750 5.3216 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0170 3.9314 -0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0036 3.3945 -1.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9107 2.0961 -1.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1844 1.3189 -1.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2034 1.8431 -0.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1242 3.1471 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2796 1.0760 -0.2980 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1381 0.9045 1.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2365 -0.3832 1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9442 0.2043 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0032 2.0481 0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4364 5.9515 -1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7929 4.9379 0.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.9855 3.6668 0.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6135 3.3193 1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8651 7.4655 -1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6719 6.7662 -2.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1327 7.7019 -2.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5304 6.7276 1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5005 8.9556 0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0197 10.1596 -1.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5607 9.1441 -3.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5770 6.9214 -2.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8566 4.3609 -1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9974 4.6180 0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4028 4.2776 0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7996 5.8132 0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8621 3.9974 -1.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6977 1.6838 -2.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2492 0.3015 -1.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9166 3.5562 0.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0058 1.1354 -0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 21 22 2 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 30 2 3 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 34 35 2 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 36 61 1 0 0 0 0 37 62 1 0 0 0 0 M END > ZINC01474808 $$$$ ZINC01474809 -OEChem-08230709453D 62 65 0 0 0 0 0 0 0999 V2000 -2.4577 18.5834 -0.8116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8296 18.8158 -0.4862 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5843 17.7269 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0153 16.4657 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7905 15.3485 0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1396 15.5063 0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7026 16.7702 0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9278 17.8820 0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4850 19.1232 0.1577 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0634 19.5854 -1.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0159 16.9251 0.7787 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7520 15.7407 1.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1853 14.0002 0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9025 13.7204 0.0972 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7299 12.4472 0.0893 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8914 11.8328 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8605 12.7992 0.1071 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2491 12.6072 0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0131 13.0245 -0.9689 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3804 12.8288 -0.9631 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9897 12.2283 0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2320 11.8169 1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8636 12.0047 1.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1525 10.0902 0.0928 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4363 9.5153 0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4114 8.0085 0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4517 7.3846 0.0731 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2333 7.3541 0.0510 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2101 5.9533 0.0442 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0759 5.3233 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0514 3.8486 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2481 3.1273 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2211 1.7482 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 1.1818 1.7836 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 -2.3963 17.9296 -1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9715 19.5329 -1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9587 18.1104 0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9724 16.3457 -0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7426 14.6431 0.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4709 20.5857 -0.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2982 19.6147 -1.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8621 18.9084 -1.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7832 16.0050 1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7353 15.0664 0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2989 15.2473 1.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5384 13.4979 -1.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9748 13.1491 -1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0595 12.0801 0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7107 11.3485 2.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2723 11.6828 2.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9198 9.8829 0.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9374 9.8913 -0.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4014 7.8530 0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8503 5.8788 0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1936 3.6492 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1466 1.1917 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 2.0957 3.7197 0.0016 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 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 21 22 2 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 34 35 2 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 36 61 1 0 0 0 0 37 62 1 0 0 0 0 M END > ZINC01474809 $$$$ ZINC01474913 -OEChem-08230709453D 61 64 0 0 0 0 0 0 0999 V2000 0.4886 7.2217 -0.7718 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8501 5.7575 -0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1487 5.1588 0.3139 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0229 3.8496 0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1262 3.1602 0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2996 1.8153 0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3568 1.1740 1.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7440 1.8670 1.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9131 3.2037 1.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9974 3.8836 1.9027 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4746 1.0750 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4980 -0.2212 0.0769 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2978 -0.9439 0.0847 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3154 -2.2772 0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3704 -2.8515 0.4509 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0244 -3.0546 0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3772 -4.8069 0.5741 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2594 -5.4587 0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3661 -4.7764 0.3456 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3819 -5.5627 0.3771 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9885 -6.7972 0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6149 -6.7710 0.6932 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7605 -7.8599 0.9158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6550 -8.8667 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1916 -9.9357 0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9249 -10.0095 1.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8179 -9.0108 2.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0227 -7.9365 2.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8549 -7.9901 0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3484 -9.1796 1.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1612 -10.2886 1.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4790 -10.2268 0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9851 -9.0471 0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1804 -7.9321 0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2752 -11.3238 0.9789 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6909 -12.5041 1.5334 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4359 7.7553 0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2505 7.6784 -1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4781 7.2746 -1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8169 5.7046 -0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9029 5.2240 -1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8527 3.6598 -0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4878 0.1345 1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4742 1.3691 2.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7648 3.8414 1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3158 1.6113 -0.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4543 -0.4848 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6203 -2.6799 1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4771 -2.9364 -0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2311 -8.8120 -0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2775 -10.7170 -0.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5828 -10.8486 1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3919 -9.0711 3.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1056 -7.1566 2.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3223 -9.2298 1.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7713 -11.2081 1.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0106 -9.0031 0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5747 -7.0151 -0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3531 -12.2995 2.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4323 -13.3029 1.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8414 -12.8102 0.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 10 45 1 0 0 0 0 11 12 2 3 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 29 1 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 26 27 2 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 35 36 1 0 0 0 0 36 59 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 M END > ZINC01474913 $$$$ ZINC01474914 -OEChem-08230709453D 61 64 0 0 0 0 0 0 0999 V2000 -14.4536 -9.0557 2.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6739 -7.7679 2.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5883 -6.6799 1.8823 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.0543 -5.4543 1.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6837 -5.3047 1.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1385 -4.0439 1.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9812 -2.9396 1.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3479 -3.0977 1.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8888 -4.3497 1.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2365 -4.4991 1.5731 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6774 -3.8783 1.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1728 -2.7065 0.9344 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7843 -2.5491 0.8337 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2602 -1.3323 0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9907 -0.3733 0.4513 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7667 -1.1630 0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3789 0.5732 0.1443 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6207 0.4850 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8867 -0.5935 0.2257 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6408 -0.3020 0.1080 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4999 0.9812 -0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7642 1.5281 -0.1587 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1026 2.8709 -0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7795 3.8320 0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1091 5.1552 0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7704 5.5213 -0.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0986 4.5655 -1.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7666 3.2416 -1.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2257 1.7035 -0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2210 2.9629 -0.9317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0310 3.6357 -1.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1627 3.0600 -0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1629 1.8054 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0229 1.1263 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3336 3.7263 -0.8706 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5241 3.0763 -0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7561 -9.8855 2.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0345 -8.9414 3.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1256 -9.2575 1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0930 -7.8821 1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0019 -7.5661 2.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0358 -6.1603 1.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5625 -1.9630 0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9984 -2.2440 1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.5815 -4.3853 2.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0271 -4.7321 1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2001 -3.3159 0.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3888 -1.7825 -0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2977 -1.4665 1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2672 3.5458 1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8540 5.9039 1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0307 6.5560 -0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6154 4.8544 -2.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0229 2.4955 -2.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1489 3.4111 -1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0270 4.6118 -1.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0934 1.3612 0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0219 0.1509 0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6430 2.1302 -0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3845 3.7148 -0.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4529 2.8882 0.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 10 45 1 0 0 0 0 11 12 2 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 29 1 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 26 27 2 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 35 36 1 0 0 0 0 36 59 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 M END > ZINC01474914 $$$$ ZINC01474941 -OEChem-08230709453D 61 64 0 0 0 0 0 0 0999 V2000 -4.6345 1.9862 1.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4545 2.4924 0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3066 1.6815 0.5623 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1635 1.9994 -0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1493 3.0688 -0.9844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0115 3.4013 -1.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1625 2.6655 -1.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1630 1.5849 -0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0101 1.2521 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0207 0.2028 0.9660 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3925 0.7996 -0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5520 1.3353 -0.6075 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6921 2.7293 -0.6072 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8621 3.2890 -0.9739 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7938 2.5857 -1.3041 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0129 4.7884 -0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6852 5.2267 -1.5097 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5852 6.9835 -1.4182 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5383 7.6868 -1.0495 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8093 8.9419 -1.0963 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0466 9.1202 -1.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5854 7.8703 -1.7122 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8849 7.5700 -2.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9742 7.8861 -1.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2530 7.5842 -1.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4497 6.9781 -2.9959 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3671 6.6668 -3.7979 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0855 6.9610 -3.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7332 10.4161 -1.6801 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9301 10.4795 -2.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5649 11.6910 -2.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0210 12.8457 -2.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8335 12.7861 -1.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1897 11.5794 -1.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6527 14.0371 -2.1879 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8700 14.0267 -2.9364 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5101 2.6047 0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8518 0.9525 0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3823 2.0408 2.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2372 3.5261 0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7067 2.4378 -0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0472 3.6480 -1.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0149 4.2385 -2.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0644 2.9271 -2.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1326 0.4508 1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3288 -0.2215 -0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9472 3.2916 -0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2856 5.2269 -1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8421 5.1706 0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8214 8.3638 -0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1005 7.8258 -1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4509 6.7470 -3.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5238 6.1934 -4.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2403 6.7174 -4.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3561 9.5812 -2.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4888 11.7415 -3.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4136 13.6865 -0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2664 11.5339 -0.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5940 13.3777 -2.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6747 13.6554 -3.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2697 15.0391 -2.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 8 2 0 0 0 0 7 44 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 45 1 0 0 0 0 11 12 2 3 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 29 1 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 26 27 2 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 35 36 1 0 0 0 0 36 59 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 M END > ZINC01474941 $$$$ ZINC01474942 -OEChem-08230709453D 61 64 0 0 0 0 0 0 0999 V2000 -1.5426 10.4861 0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1258 9.9088 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1930 8.4814 0.0466 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9884 7.8077 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1851 8.5072 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3913 7.8285 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4141 6.4497 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2156 5.7312 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9956 6.4182 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1759 5.7293 0.0229 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2356 4.2575 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1205 3.5933 0.0107 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1395 2.1925 0.0030 N 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 -1.0771 2.0950 0.0185 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6960 -0.6306 0.0149 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3825 -2.3644 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2031 -2.9434 -0.0114 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3373 -4.2213 -0.0163 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6111 -4.5398 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3220 -3.3597 0.0117 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7156 -3.2098 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4467 -3.6495 1.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8192 -3.4956 1.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4663 -2.9148 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7414 -2.4807 -1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3681 -2.6266 -1.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1754 -5.9057 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5252 -6.1051 -0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0465 -7.3812 -0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2336 -8.4665 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8917 -8.2720 0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3614 -6.9996 0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7526 -9.7222 -0.0091 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1400 -9.8507 -0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0809 10.1512 -0.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0650 10.1434 0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4913 11.5748 0.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 10.2437 0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3966 10.2515 -0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1763 9.5872 0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3190 8.3814 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3582 5.9253 -0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5108 5.5251 0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1781 3.7303 -0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9860 1.7190 -0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9423 -4.1075 1.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3880 -3.8334 2.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5401 -2.7997 0.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2496 -2.0274 -1.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8025 -2.2870 -1.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1592 -5.2611 -0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0897 -7.5366 -0.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2627 -9.1187 0.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3178 -6.8491 0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7316 -9.2894 0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3218 -9.4584 -1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4250 -10.9022 -0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 8 2 0 0 0 0 7 44 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 45 1 0 0 0 0 11 12 2 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 29 1 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 26 27 2 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 35 36 1 0 0 0 0 36 59 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 M END > ZINC01474942 $$$$ ZINC01475073 -OEChem-08230709453D 65 68 0 0 0 0 0 0 0999 V2000 0.5341 7.2760 0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8985 5.7908 0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0128 5.1096 1.1820 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2018 3.7718 1.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2154 3.1325 0.6485 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4070 1.7580 0.8109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5730 1.0365 1.6689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4393 1.6803 2.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6259 3.0460 2.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6221 3.6766 2.8678 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4867 1.0708 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 -0.2246 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2939 -0.9397 0.1002 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3139 -2.2863 0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3714 -2.8793 0.1097 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0225 -3.0556 0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3790 -4.8295 0.3061 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2587 -5.4675 0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3683 -4.7649 0.4701 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3841 -5.5464 0.5621 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9879 -6.7979 0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6130 -6.7879 0.4974 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7564 -7.8973 0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7329 -8.7422 -0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1160 -9.8317 -0.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9337 -10.0877 0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9087 -9.2509 1.5512 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0660 -8.1567 1.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8534 -7.9918 0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3213 -9.2076 1.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1305 -10.3210 1.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4732 -10.2359 0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0103 -9.0261 0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2060 -7.9048 0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3271 -8.9461 0.1097 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8105 -7.6742 -0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2667 -11.3361 0.9655 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6509 -12.5442 1.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4916 7.3880 -0.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6245 7.7026 1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2097 7.7956 -0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9243 5.6788 0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8081 5.3642 -0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8580 3.6941 -0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7184 -0.0261 1.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0858 1.1208 3.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4644 3.7027 2.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2713 1.6454 -0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4482 -0.4656 0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4980 -2.7653 1.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6058 -2.8339 -0.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3745 -8.5453 -1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1383 -10.4866 -1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5934 -10.9427 0.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5484 -9.4534 2.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0472 -7.5033 2.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2763 -9.2764 1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7176 -11.2610 1.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6224 -6.9648 0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6615 -6.9383 0.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2656 -7.3649 -1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8731 -7.7490 -0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8473 -12.8193 0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2426 -12.3930 2.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3932 -13.3420 1.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 10 47 1 0 0 0 0 11 12 2 3 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 49 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 29 1 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 27 2 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 33 2 0 0 0 0 32 37 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 38 63 1 0 0 0 0 38 64 1 0 0 0 0 38 65 1 0 0 0 0 M END > ZINC01475073 $$$$ ZINC01475081 -OEChem-08230709453D 62 65 0 0 0 0 0 0 0999 V2000 -3.8668 2.5509 -1.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7804 1.8356 -0.6492 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5240 2.2190 -1.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3429 3.2610 -1.8976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0672 3.6602 -2.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0359 3.0178 -1.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8687 1.9658 -0.8305 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4219 1.5660 -0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5958 0.5444 0.4162 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0452 1.2808 -0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1871 1.8948 -0.2061 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2323 3.2947 -0.2377 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4191 3.9292 -0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4483 3.2881 -0.3491 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4677 5.4350 -0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1906 5.9810 -0.4429 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9572 7.7273 -0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8070 8.3609 -0.4227 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9993 9.6308 -0.4591 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2848 9.8891 -0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9404 8.6773 -0.5316 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3244 8.4623 -0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1287 8.8123 0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4914 8.5945 0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0561 8.0388 -0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2583 7.6940 -1.7811 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8943 7.9042 -1.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9103 11.2267 -0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2303 11.3631 -1.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8126 12.6123 -1.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0895 13.7351 -0.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7723 13.6061 -0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1807 12.3574 -0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0662 14.7089 0.0978 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7206 14.5027 0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6679 14.9643 -0.7594 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0216 15.0242 -1.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7964 3.6052 -0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8221 2.4476 -2.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8105 2.1455 -0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2014 3.7669 -2.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0649 4.4761 -2.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0290 3.3305 -2.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7018 0.8293 1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9570 0.2680 0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4094 3.8073 -0.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9218 5.7965 -1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0112 5.8338 0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6887 9.2504 1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1169 8.8622 1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1224 7.8736 -0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7022 7.2602 -2.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2716 7.6343 -2.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7953 10.4905 -1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8339 12.7164 -1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1577 12.2565 0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2727 15.4611 0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1461 14.0407 -0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7168 13.8489 1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6535 14.4332 -0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0834 14.6248 -2.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3604 16.0602 -1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 42 1 0 0 0 0 6 7 2 0 0 0 0 6 43 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 44 1 0 0 0 0 10 11 2 3 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 46 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 28 1 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 25 26 2 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 54 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 31 32 2 0 0 0 0 31 36 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 33 56 1 0 0 0 0 34 35 1 0 0 0 0 35 57 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 36 37 1 0 0 0 0 37 60 1 0 0 0 0 37 61 1 0 0 0 0 37 62 1 0 0 0 0 M END > ZINC01475081 $$$$ ZINC01475083 -OEChem-08230709453D 65 68 0 0 0 0 0 0 0999 V2000 -5.1967 1.9977 -0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8722 2.5637 -1.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7858 1.8455 -0.6342 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5295 2.2261 -0.9899 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3485 3.2681 -1.8861 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0729 3.6640 -2.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0302 3.0190 -1.7307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 1.9670 -0.8262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4274 1.5701 -0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6013 0.5480 0.4234 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0395 1.2789 -0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1834 1.8897 -0.2096 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2322 3.2895 -0.2405 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4204 3.9208 -0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4476 3.2768 -0.3633 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4730 5.4265 -0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 5.9678 -0.4591 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9681 7.7148 -0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8199 8.3515 -0.4302 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0156 9.6209 -0.4668 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3013 9.8757 -0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9536 8.6621 -0.5499 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3367 8.4433 -0.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1473 8.7894 0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5091 8.5678 0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0666 8.0124 -0.7457 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2624 7.6715 -1.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8992 7.8854 -1.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9302 11.2116 -0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2497 11.3442 -1.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8352 12.5918 -1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1158 13.7168 -0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7991 13.5916 -0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2043 12.3445 -0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0966 14.6965 0.0801 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7514 14.4942 0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6972 14.9444 -0.7824 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0502 15.0004 -1.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2703 0.9437 -0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2380 2.1005 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0253 2.5455 -1.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7985 3.6177 -0.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8309 2.4608 -2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2070 3.7762 -2.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0591 4.4795 -2.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0232 3.3297 -2.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7061 0.8322 1.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9497 0.2664 0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4109 3.8044 -0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9235 5.7901 -1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0223 5.8259 0.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7130 9.2273 1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1396 8.8324 1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1322 7.8442 -0.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7006 7.2379 -2.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2716 7.6187 -2.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8119 10.4699 -1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8561 12.6930 -1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1818 12.2465 0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3064 15.4540 0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1740 14.0331 -0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7475 13.8412 1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3917 16.0355 -1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6819 14.4083 -0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1090 14.6000 -2.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 8 2 0 0 0 0 7 46 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 47 1 0 0 0 0 11 12 2 3 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 49 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 29 1 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 27 2 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 33 2 0 0 0 0 32 37 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 38 63 1 0 0 0 0 38 64 1 0 0 0 0 38 65 1 0 0 0 0 M END > ZINC01475083 $$$$ ZINC01475084 -OEChem-08230709453D 65 68 0 0 0 0 0 0 0999 V2000 4.8265 4.1490 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6348 3.2073 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4239 3.9661 0.0893 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2626 3.2753 -0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2903 1.8972 -0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1127 1.1876 -0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0993 1.8451 -0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1430 3.2335 -0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0485 3.9511 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0177 5.3020 0.0677 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4367 3.9395 -0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4733 5.2296 -0.1128 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7031 5.9007 -0.1251 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7411 7.2404 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7105 7.8650 0.1573 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0639 7.9623 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7843 9.7379 0.2172 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.4473 10.3179 0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5251 9.5823 0.0107 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5732 10.3256 0.0187 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2315 11.5832 0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8580 11.6181 0.2835 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0504 12.7487 0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0988 13.4489 1.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2980 14.5594 1.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4571 14.9808 0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4106 14.2885 -0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2048 13.1738 -0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1472 12.7415 0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6558 14.0332 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5119 15.1132 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8614 14.9194 0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3582 13.6334 0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5065 12.5459 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6819 13.4467 0.8056 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.1221 12.1011 0.9992 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7013 15.9871 0.4136 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1252 17.2775 0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7501 3.5703 0.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8502 4.8695 -0.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7281 4.6782 1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6111 2.4868 0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7332 2.6782 -0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2355 1.3747 -0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1435 0.1141 -0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0148 1.2868 -0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0699 5.7883 -0.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3542 3.3834 -0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5271 5.4013 -0.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5652 7.7847 -0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6876 7.5927 0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7587 13.1229 2.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3317 15.1017 2.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8352 15.8521 0.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7528 14.6199 -1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1678 12.6334 -1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6055 14.1868 -0.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1305 16.1120 -0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8912 11.5477 0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1953 12.0938 1.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9077 11.5164 0.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5991 11.6668 1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9023 18.0386 0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3630 17.4641 0.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6711 17.3142 -0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 8 2 0 0 0 0 7 46 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 47 1 0 0 0 0 11 12 2 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 49 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 29 1 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 27 2 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 33 2 0 0 0 0 32 37 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 38 63 1 0 0 0 0 38 64 1 0 0 0 0 38 65 1 0 0 0 0 M END > ZINC01475084 $$$$ ZINC01477481 -OEChem-08230709453D 62 65 0 0 0 0 0 0 0999 V2000 6.3750 0.6752 0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5546 -0.1314 0.5866 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5117 -1.2885 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3601 -1.6369 -0.8102 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 -2.8246 -1.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4340 -3.6606 -1.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5847 -3.3054 -0.8968 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6254 -2.1209 -0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7564 -1.7763 0.5049 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8717 -2.2307 1.8549 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6750 -4.1173 -0.9351 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5634 -5.3177 -1.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0879 -3.1994 -2.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7786 -4.3952 -2.7183 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6398 -4.3624 -3.3125 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1466 -3.1449 -3.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0488 -2.3608 -2.6125 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9411 -0.9903 -2.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9601 -0.5297 -1.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8567 0.8212 -1.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7291 1.7145 -1.7961 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7072 1.2587 -2.6608 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8155 -0.0911 -2.9333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6103 -2.6200 -3.9639 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0221 -4.1866 -4.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3176 -3.9747 -5.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -2.8728 -5.3120 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9521 -5.0095 -5.8963 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1976 -4.8126 -6.5068 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8756 -5.8304 -6.9411 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5245 -7.1925 -6.4997 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9223 -8.2985 -7.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5885 -9.5696 -6.8411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8657 -9.7529 -5.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4723 -8.6568 -4.9122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7979 -7.3818 -5.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5430 -11.0081 -5.2620 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5437 1.5660 1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1368 0.9699 -0.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5447 0.1049 1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4955 -0.9905 -0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4016 -4.5821 -2.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0466 -1.8310 2.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8389 -3.3200 1.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8175 -1.8876 2.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7556 -5.9307 -1.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3487 -5.0665 -2.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5006 -5.8717 -1.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2783 -1.2268 -1.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0910 1.1807 -0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6461 2.7704 -1.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3871 1.9587 -3.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5798 -0.4466 -3.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7361 -4.5487 -5.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9229 -4.9211 -3.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5465 -5.8906 -5.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6971 -5.6796 -7.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4876 -8.1571 -8.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8923 -10.4248 -7.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9108 -8.8040 -4.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4922 -6.5301 -4.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2037 -11.4169 -4.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 21 22 2 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 30 2 3 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 34 35 2 0 0 0 0 34 37 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 37 62 1 0 0 0 0 M END > ZINC01477481 $$$$ ZINC01477482 -OEChem-08230709453D 62 65 0 0 0 0 0 0 0999 V2000 1.9179 1.2814 3.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8278 0.4278 4.3077 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0162 -0.8197 3.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3400 -1.2104 2.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5338 -2.4909 2.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4057 -3.3760 2.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0828 -2.9788 3.9128 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8882 -1.7019 4.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5515 -1.3155 5.5528 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9095 -1.5674 6.8043 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9356 -3.8391 4.5309 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0876 -5.1341 3.9462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8125 -2.9111 0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6261 -4.1441 0.5062 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9632 -4.1455 -0.5945 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6789 -2.9139 -0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2060 -2.0831 -0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1465 -0.6829 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0672 -0.0427 0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1226 1.3371 0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0291 2.0807 0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2394 1.4459 -0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3011 0.0664 -0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2146 -2.4235 -2.3907 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5605 -4.0460 -3.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3402 -3.8702 -4.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6333 -2.7572 -4.7756 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7120 -4.9495 -5.1087 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4368 -4.7860 -6.2964 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7948 -5.8253 -6.9864 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5575 -5.6533 -8.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9012 -4.3725 -8.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6109 -4.2164 -9.8477 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9925 -5.3301 -10.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6573 -6.6054 -10.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9440 -6.7709 -8.9807 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6962 -5.1717 -11.7359 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8602 2.2436 4.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2694 1.4307 2.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9302 0.8208 3.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6626 -0.5253 2.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5543 -4.3687 2.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9536 -1.0444 6.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7414 -2.6384 6.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5438 -1.2115 7.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1224 -5.6404 3.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4624 -5.0313 2.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7938 -5.7185 4.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9671 -0.6229 0.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0671 1.8358 0.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9833 3.1595 0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1372 2.0293 -0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2467 -0.4289 -0.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3787 -4.5557 -3.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1441 -4.6405 -2.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4776 -5.8394 -4.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5339 -6.8162 -6.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6081 -3.5062 -8.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8737 -3.2267 -10.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9564 -7.4685 -10.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6844 -7.7629 -8.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6554 -5.1683 -11.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 21 22 2 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 34 35 2 0 0 0 0 34 37 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 37 62 1 0 0 0 0 M END > ZINC01477482 $$$$ ZINC01478230 -OEChem-08230709453D 61 64 0 0 0 0 0 0 0999 V2000 -4.6345 1.9862 1.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4545 2.4924 0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3066 1.6815 0.5623 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1635 1.9994 -0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1493 3.0688 -0.9844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0115 3.4013 -1.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1625 2.6655 -1.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1630 1.5849 -0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0101 1.2521 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0207 0.2028 0.9660 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3925 0.7996 -0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5520 1.3353 -0.6075 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6921 2.7293 -0.6072 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8621 3.2890 -0.9739 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7938 2.5857 -1.3041 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0129 4.7884 -0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6852 5.2267 -1.5097 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5852 6.9835 -1.4182 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5378 7.6870 -1.0493 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8090 8.9421 -1.0970 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0462 9.1195 -1.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5848 7.8696 -1.7121 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8856 7.5686 -2.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9737 7.8854 -1.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2533 7.5838 -1.7639 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4523 6.9741 -2.9941 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3656 6.6629 -3.7984 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0853 6.9590 -3.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7127 6.6820 -3.4118 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7844 7.0303 -2.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7336 10.4152 -1.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9305 10.4790 -2.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5644 11.6924 -2.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0218 12.8427 -2.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8384 12.7856 -1.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1916 11.5796 -1.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5101 2.6047 0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8518 0.9525 0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3823 2.0408 2.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2372 3.5261 0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7067 2.4378 -0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0472 3.6480 -1.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0149 4.2385 -2.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0644 2.9271 -2.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1326 0.4508 1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3288 -0.2215 -0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9472 3.2916 -0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2856 5.2269 -1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8421 5.1706 0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8191 8.3641 -0.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0996 7.8266 -1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5211 6.1886 -4.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2394 6.7166 -4.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7334 6.7434 -2.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7758 8.1062 -2.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6614 6.5070 -1.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3572 9.5812 -2.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4884 11.7438 -3.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5241 13.7894 -2.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4204 13.6871 -0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2678 11.5364 -0.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 8 2 0 0 0 0 7 44 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 45 1 0 0 0 0 11 12 2 3 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 31 1 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 35 2 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 M END > ZINC01478230 $$$$ ZINC01478231 -OEChem-08230709453D 61 64 0 0 0 0 0 0 0999 V2000 -1.5426 10.4861 0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1258 9.9088 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1930 8.4814 0.0466 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9884 7.8077 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1851 8.5072 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3913 7.8285 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4141 6.4497 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2156 5.7312 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9956 6.4182 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1759 5.7293 0.0229 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2356 4.2575 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1205 3.5933 0.0107 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1395 2.1925 0.0030 N 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 -1.0771 2.0950 0.0185 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6960 -0.6306 0.0149 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3825 -2.3644 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2025 -2.9436 -0.0114 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3372 -4.2215 -0.0171 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6112 -4.5391 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3214 -3.3589 0.0117 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7163 -3.2085 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4458 -3.6488 1.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8179 -3.4953 1.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4686 -2.9112 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7406 -2.4767 -1.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3679 -2.6245 -1.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8200 -2.7650 0.0945 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5059 -3.2347 1.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1764 -5.9049 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5260 -6.1047 -0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0460 -7.3824 -0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2355 -8.4636 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8981 -8.2720 0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3642 -7.0000 0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0809 10.1512 -0.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0650 10.1434 0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4913 11.5748 0.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 10.2437 0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3966 10.2515 -0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1763 9.5872 0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3190 8.3814 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3582 5.9253 -0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5108 5.5251 0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1781 3.7303 -0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9860 1.7190 -0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9398 -4.1075 1.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3851 -3.8341 2.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2476 -2.0223 -1.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8013 -2.2862 -1.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3249 -4.3027 1.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1403 -2.7018 2.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5755 -3.0580 1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1607 -5.2612 -0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0891 -7.5388 -0.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6485 -9.4615 -0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2709 -9.1201 0.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3200 -6.8518 0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 8 2 0 0 0 0 7 44 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 45 1 0 0 0 0 11 12 2 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 31 1 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 35 2 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 M END > ZINC01478231 $$$$ ZINC01478315 -OEChem-08230709453D 63 66 0 0 0 0 0 0 0999 V2000 -14.6119 3.9873 1.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2111 3.4358 1.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6571 3.0638 2.2736 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5789 3.3580 0.0847 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3641 2.7479 0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2059 3.5115 0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9713 2.8978 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8844 1.5038 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0506 0.7351 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2852 1.3574 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4223 0.6123 0.0136 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.2668 -0.8078 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5652 0.8457 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4827 1.5614 0.0634 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2291 0.9360 0.0521 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1050 1.6792 0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1788 2.8897 0.1080 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7566 1.0066 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4549 2.2636 0.1028 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0291 1.2285 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0198 -0.0856 0.0465 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1898 -0.5190 0.0348 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0291 0.4904 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2744 1.6424 0.0923 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7446 2.9639 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4604 3.4747 -0.9471 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9184 4.7769 -0.9147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6729 5.5713 0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 5.0596 1.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4992 3.7593 1.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1289 6.8516 0.2296 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8527 7.3129 -0.9128 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5048 0.4065 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2710 1.5238 0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6479 1.4374 0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2696 0.2495 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 -0.8602 -0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1384 -0.7888 -0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3286 3.1754 1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7665 4.4642 2.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7537 4.7210 0.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2717 4.5892 0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0715 3.4945 0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9880 -0.3428 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7127 -1.0896 -0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7202 -1.1364 0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2488 -1.2805 -0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4995 -0.2319 0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1701 -0.0319 0.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6571 0.4082 -0.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6645 0.3613 0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6555 2.8548 -1.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4718 5.1756 -1.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7716 5.6784 2.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9462 3.3609 2.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1584 8.3474 -0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7360 6.6912 -1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2159 7.2521 -1.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7870 2.4528 0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2418 2.2999 0.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3479 0.1882 0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0076 -1.7843 -0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5514 -1.6559 -0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 44 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 14 2 0 0 0 0 13 48 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 20 24 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 33 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 36 37 2 0 0 0 0 36 61 1 0 0 0 0 37 38 1 0 0 0 0 37 62 1 0 0 0 0 38 63 1 0 0 0 0 M END > ZINC01478315 $$$$ ZINC01478326 -OEChem-08230709453D 62 65 0 0 0 0 0 0 0999 V2000 3.7582 7.5152 -1.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2738 6.6461 -0.2248 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7373 5.4617 -0.6218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2482 4.5707 0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7032 3.3677 -0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6451 3.0496 -1.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1398 3.9389 -2.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6795 5.1442 -1.9711 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0918 1.8270 -1.8401 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7428 0.7856 -2.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8528 -0.1581 -2.6675 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2930 0.2145 -2.2210 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2069 1.4201 -1.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5210 2.3428 -0.9784 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8801 1.1642 -1.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1451 1.7557 -0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1294 2.8651 -0.1209 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2940 1.0520 -0.6496 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4701 1.6019 -0.1229 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5478 0.8822 -0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4535 -0.5890 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5991 -1.3627 -0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5067 -2.7428 -0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2761 -3.3608 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1342 -2.5930 0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2194 -1.2124 0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9333 -3.2006 0.3278 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8026 -2.3516 0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1891 -4.7183 -0.0819 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6205 -3.4965 -0.4759 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8504 -2.7964 -0.6741 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1728 0.7396 -2.8353 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0670 1.6663 -2.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4013 1.6145 -2.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8518 0.6538 -3.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9698 -0.2644 -4.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6339 -0.2271 -3.7305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9404 7.7748 -1.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1590 8.4225 -0.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5445 7.0112 -1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2934 4.8183 1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3224 2.6741 0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0989 3.6900 -3.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0607 5.8380 -2.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0221 0.9491 -2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6416 0.2416 -0.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3066 0.1649 -1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5136 1.3611 0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5553 -0.8836 -0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3327 -0.6171 0.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6675 -1.7083 -0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9670 -1.7366 1.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9110 -2.9621 0.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3121 -5.1251 0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0656 -2.1847 0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7667 -2.1564 -1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6571 -3.5141 -0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7158 2.4195 -1.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0950 2.3283 -2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8967 0.6202 -3.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3279 -1.0118 -4.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9465 -0.9443 -4.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 42 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 44 1 0 0 0 0 9 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 15 46 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 47 1 0 0 0 0 19 20 2 3 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 30 1 0 0 0 0 24 25 2 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 30 31 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 35 36 2 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 36 61 1 0 0 0 0 37 62 1 0 0 0 0 M END > ZINC01478326 $$$$ ZINC01478327 -OEChem-08230709453D 62 65 0 0 0 0 0 0 0999 V2000 3.8160 7.3973 -1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1058 6.9558 0.0086 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6581 5.6721 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9611 5.1787 1.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5062 3.8750 1.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7467 3.0579 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4492 3.5503 -1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8987 4.8558 -1.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2850 1.7328 -0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0471 0.5854 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2144 -0.4298 -0.0118 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0158 1.3104 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4481 2.3365 0.0219 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7417 1.0704 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0944 1.7344 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1760 2.9448 0.0392 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2137 0.9836 0.0346 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4713 1.6009 0.0443 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5491 0.8779 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8725 1.5275 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9680 2.9212 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2112 3.5278 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3658 2.7513 0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2739 1.3629 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0336 0.7505 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4046 0.6073 0.0706 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.2366 -0.8118 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5869 3.3507 0.0854 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3050 4.8846 0.0808 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0795 5.6196 0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5233 0.5110 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2852 1.6400 0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6626 1.5624 0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2888 0.3718 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5395 -0.7496 -0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1614 -0.6870 -0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1162 8.4368 -1.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7021 6.7784 -1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1715 7.3136 -2.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7740 5.8145 1.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9636 3.4910 1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6404 2.9135 -1.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 5.2402 -1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6466 0.4536 -0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6373 0.4446 0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1485 0.0158 0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4765 -0.1997 0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0722 3.5244 0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9629 -0.3271 0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2143 -1.2935 0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6883 -1.1080 -0.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6788 -1.1164 0.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9350 3.5196 0.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2965 6.6878 0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4990 5.3614 0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5083 5.3704 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7976 2.5711 0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2533 2.4341 0.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3674 0.3174 -0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0345 -1.6759 -0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5777 -1.5631 -0.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 42 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 44 1 0 0 0 0 9 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 15 46 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 47 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 30 1 0 0 0 0 24 25 2 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 30 31 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 35 36 2 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 36 61 1 0 0 0 0 37 62 1 0 0 0 0 M END > ZINC01478327 $$$$ ZINC01479270 -OEChem-08230709453D 63 66 0 0 0 0 0 0 0999 V2000 14.0237 5.2279 -1.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6457 5.7168 -0.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0382 6.4667 -1.7484 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8008 6.9765 -1.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1536 7.7146 -2.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8969 8.2326 -2.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2808 8.0146 -1.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9313 7.2807 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1859 6.7587 -0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0045 8.5404 -0.7757 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8788 9.7745 -0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8565 10.4439 0.0451 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5188 10.2758 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2838 11.5341 0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9973 11.9526 0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9248 11.1385 0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1264 9.9010 -0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4299 9.4443 -0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6735 8.2327 -0.8843 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8950 7.8025 -1.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1182 6.2022 -1.7857 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3901 5.7009 -1.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3325 4.3208 -2.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3591 3.7337 -2.8544 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1405 3.7387 -2.8220 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0869 2.4556 -3.3821 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9447 1.9461 -3.7291 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7930 2.8282 -3.9895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9982 4.1583 -4.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0817 4.9819 -4.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3720 4.4950 -4.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5907 3.1786 -4.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5118 2.3380 -3.8597 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7226 1.0462 -3.4938 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8610 2.7090 -3.9831 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9216 3.6280 -4.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2668 2.9243 -4.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4870 4.6559 -0.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9144 4.5945 -2.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6512 6.0849 -1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7550 6.3502 0.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0182 4.8598 -0.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6331 7.8844 -3.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3933 8.8075 -3.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4545 7.1146 0.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6903 6.1844 0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1117 12.1736 0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8130 12.9269 1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9169 11.4889 0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2829 9.2785 -0.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8795 6.4055 -2.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9016 5.6926 -1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3196 4.2081 -2.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8382 0.8758 -3.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0026 4.5420 -4.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0796 6.0105 -4.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2123 5.1458 -4.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8556 0.9232 -2.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8534 4.4729 -3.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8405 3.9853 -5.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3350 2.0794 -4.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3479 2.5670 -3.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0758 3.6253 -4.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 10 20 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 16 17 2 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 27 2 3 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 34 58 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 59 1 0 0 0 0 36 60 1 0 0 0 0 37 61 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 M END > ZINC01479270 $$$$ ZINC01479271 -OEChem-08230709453D 63 66 0 0 0 0 0 0 0999 V2000 -0.7366 -10.4402 0.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7546 -8.9221 1.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2006 -8.2914 -0.0372 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1425 -6.9331 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3839 -6.2568 -1.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4440 -4.8774 -1.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0230 -4.1671 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5448 -4.8447 1.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6092 -6.2239 1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0377 -2.7662 -0.0122 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1362 -2.1432 0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0806 -2.7763 0.9096 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1468 -0.6745 0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2311 0.0598 0.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1891 1.4261 0.8972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0799 2.0881 0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0037 1.3935 -0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0158 -0.0044 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0247 -0.7286 -0.5217 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0136 -2.0385 -0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4180 -2.9025 -1.1182 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4566 -1.5033 -1.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7510 -2.0161 -2.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9517 -3.2103 -2.2573 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6857 -1.1480 -2.6195 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8891 -1.6247 -3.1555 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7892 -0.7887 -3.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0552 -1.2902 -4.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0269 -0.3928 -4.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2098 -0.8658 -5.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4421 -2.2281 -5.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4877 -3.1295 -4.7574 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2879 -2.6675 -4.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3474 -3.5488 -3.7982 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7228 -4.4663 -4.8435 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9744 -4.8702 -5.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0572 -6.3979 -5.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1592 -10.9213 1.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3283 -10.7043 0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2907 -10.7767 0.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1629 -8.6580 1.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7819 -8.5856 1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7471 -6.8095 -1.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8544 -4.3511 -1.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9041 -4.2928 1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0189 -6.7509 1.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0975 -0.4469 1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0280 1.9968 1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0678 3.1678 0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8503 1.9216 -0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6673 -0.8845 -0.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9350 -0.9087 -2.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5252 -0.1931 -2.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6106 0.2745 -3.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8510 0.6708 -4.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9588 -0.1704 -5.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3716 -2.5901 -5.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4370 -3.7958 -2.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7884 -4.4679 -4.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0562 -4.4922 -6.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0119 -6.7059 -5.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2433 -6.8001 -6.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9755 -6.7759 -4.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 10 20 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 16 17 2 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 34 58 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 59 1 0 0 0 0 36 60 1 0 0 0 0 37 61 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 M END > ZINC01479271 $$$$ ZINC01479312 -OEChem-08230709453D 63 66 0 0 0 0 0 0 0999 V2000 5.0470 -11.0919 0.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9046 -10.1616 0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9730 -10.0442 1.5491 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8905 -9.2475 1.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9467 -9.0891 2.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1528 -8.2800 2.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3139 -7.6249 0.9291 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6280 -7.7883 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7299 -8.5934 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4304 -6.8031 0.7185 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6683 -7.3485 0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8359 -8.5459 0.8187 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8019 -6.4418 0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1155 -6.9056 0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1345 -6.0182 0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8746 -4.6624 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5971 -4.1808 0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5334 -5.0627 0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2586 -4.6291 0.3610 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2612 -5.4558 0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3732 -4.8005 0.6203 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0186 -3.0453 0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3075 -2.2646 0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3623 -2.8385 0.5446 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2884 -0.9288 0.1939 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4866 -0.2029 0.2085 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4603 1.0939 0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2784 1.8245 0.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3291 1.1700 1.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7781 1.8539 1.9016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9474 3.1945 1.5872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0050 3.8536 0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1049 3.1733 0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1768 5.1666 0.4908 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8288 5.7790 -0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4660 7.2456 -0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0381 3.8654 2.0434 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5522 -10.6812 1.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -12.0759 1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7575 -11.1815 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3993 -10.5723 -0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3065 -9.1777 0.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0719 -9.5990 3.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8877 -8.1571 2.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5009 -7.2824 -1.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4647 -8.7173 -0.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3266 -7.9581 0.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1527 -6.3754 0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6944 -3.9790 -0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4099 -3.1243 -0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6351 -2.6833 1.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4734 -2.9151 -0.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4450 -0.4699 0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3043 1.6378 -0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4603 0.1274 1.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5132 1.3458 2.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8363 3.6832 -0.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7905 5.7218 0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8927 5.2584 -1.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4957 7.3028 -1.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4021 7.7662 0.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2330 7.7127 -1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7994 3.8292 1.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 10 20 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 16 17 2 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 27 2 3 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 31 32 2 0 0 0 0 31 37 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 37 63 1 0 0 0 0 M END > ZINC01479312 $$$$ ZINC01479313 -OEChem-08230709453D 63 66 0 0 0 0 0 0 0999 V2000 -0.7366 -10.4402 0.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7546 -8.9221 1.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2006 -8.2914 -0.0372 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1425 -6.9331 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3839 -6.2568 -1.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4440 -4.8774 -1.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0230 -4.1671 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5448 -4.8447 1.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6092 -6.2239 1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0377 -2.7662 -0.0122 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1362 -2.1432 0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0806 -2.7763 0.9096 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1468 -0.6745 0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2311 0.0598 0.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1891 1.4261 0.8972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0799 2.0881 0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0037 1.3935 -0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0158 -0.0044 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0247 -0.7286 -0.5217 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0136 -2.0385 -0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4180 -2.9025 -1.1182 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4566 -1.5033 -1.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7510 -2.0161 -2.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9517 -3.2103 -2.2573 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6857 -1.1480 -2.6195 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8891 -1.6247 -3.1555 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7892 -0.7887 -3.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0555 -1.2903 -4.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2861 -2.6655 -4.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4736 -3.1325 -4.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4369 -2.2401 -5.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2113 -0.8677 -5.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0257 -0.3919 -4.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1578 0.0040 -5.5581 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8599 1.3970 -5.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0335 2.2154 -5.9865 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6036 -2.7059 -5.7178 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2907 -10.7767 0.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1592 -10.9213 1.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3283 -10.7043 0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1629 -8.6580 1.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7819 -8.5856 1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7471 -6.8095 -1.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8544 -4.3511 -1.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9041 -4.2928 1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0189 -6.7509 1.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0975 -0.4469 1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0280 1.9968 1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0678 3.1678 0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8503 1.9216 -0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6673 -0.8845 -0.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9350 -0.9087 -2.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5252 -0.1931 -2.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6105 0.2744 -3.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5360 -3.3624 -3.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6523 -4.1956 -4.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8499 0.6718 -4.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6943 1.6489 -4.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9621 1.6246 -6.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9313 1.9878 -5.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8063 3.2779 -5.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1991 1.9635 -7.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5780 -2.8530 -6.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 10 20 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 16 17 2 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 31 32 2 0 0 0 0 31 37 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 37 63 1 0 0 0 0 M END > ZINC01479313 $$$$ ZINC01479522 -OEChem-08230709453D 63 66 0 0 0 0 0 0 0999 V2000 15.1140 6.6341 -3.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7822 7.0353 -2.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7098 6.6873 -3.4181 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4497 6.9781 -2.9988 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3624 6.6670 -3.8023 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0824 6.9623 -3.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8837 7.5709 -2.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9723 7.8872 -1.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2516 7.5864 -1.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5831 7.8716 -1.7126 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0449 9.1213 -1.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8076 8.9436 -1.0959 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5364 7.6885 -1.0493 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5838 6.9852 -1.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6840 5.2285 -1.5108 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0119 4.7898 -0.9742 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8614 3.2903 -0.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7931 2.5873 -1.3057 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6916 2.7303 -0.6080 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5517 1.3363 -0.6086 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3924 0.8004 -0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1628 1.5862 -0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1612 2.6682 -1.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0107 3.4046 -1.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1498 3.0708 -0.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1630 2.0010 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0091 1.2529 0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0187 0.2026 0.9676 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3051 1.6828 0.5694 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4531 2.4942 0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6319 1.9877 1.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7320 10.4172 -1.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1965 11.5900 -1.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8788 12.7770 -1.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0571 12.7675 -2.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5383 11.6469 -2.5614 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9285 10.4915 -2.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1231 5.5585 -3.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2356 7.1585 -4.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9320 6.8996 -2.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7732 8.1110 -2.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6606 6.5110 -1.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5171 6.1935 -4.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2360 6.7201 -4.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8184 8.3648 -0.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0984 7.8287 -1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2844 5.2283 -1.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8415 5.1716 0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9467 3.2924 -0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3289 -0.2214 -0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0624 2.9301 -2.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0135 4.2431 -2.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0480 3.6503 -1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1359 0.4493 1.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2350 3.5276 0.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7071 2.4407 -0.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8500 0.9543 0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3780 2.0412 2.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5076 2.6066 0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2743 11.5687 -0.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4958 13.7013 -0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5919 13.6926 -2.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3559 9.5946 -2.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 49 1 0 0 0 0 20 21 2 3 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 35 36 2 0 0 0 0 35 62 1 0 0 0 0 36 37 1 0 0 0 0 37 63 1 0 0 0 0 M END > ZINC01479522 $$$$ ZINC01479523 -OEChem-08230709453D 63 66 0 0 0 0 0 0 0999 V2000 -10.0082 -2.9895 1.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5067 -3.2365 1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8203 -2.7669 0.0909 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4687 -2.9122 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7402 -2.4777 -1.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3675 -2.6250 -1.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7164 -3.2085 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4463 -3.6484 1.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8185 -3.4954 1.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3214 -3.3589 0.0117 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6112 -4.5391 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3372 -4.2215 -0.0163 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2025 -2.9436 -0.0114 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3825 -2.3644 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6960 -0.6306 0.0149 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0184 1.5028 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0771 2.0950 0.0185 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1395 2.1925 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1205 3.5933 0.0107 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2356 4.2575 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2156 5.7312 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4145 6.4499 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3916 7.8283 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1851 8.5072 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9887 7.8079 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9959 6.4180 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1755 5.7291 0.0226 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1926 8.4816 0.0496 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1254 9.9090 0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5422 10.4863 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1764 -5.9049 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3698 -7.0094 0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9476 -8.2664 0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2908 -8.3909 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0268 -7.3321 -0.3074 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5243 -6.1147 -0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5317 -3.3477 1.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1897 -1.9218 0.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3727 -3.5231 0.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3252 -4.3043 1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1422 -2.7029 2.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2469 -2.0237 -1.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8005 -2.2868 -1.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9407 -4.1064 1.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3860 -3.8338 2.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9860 1.7190 -0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1781 3.7303 -0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3585 5.9255 -0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3193 8.3812 0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1763 9.5872 0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5106 5.5246 0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4135 10.2430 0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3965 10.2526 -0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0810 10.1523 -0.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0640 10.1427 0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4909 11.5751 0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3234 -6.8835 0.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3562 -9.1414 0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7444 -9.3710 -0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1598 -5.2720 -0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 49 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 35 36 2 0 0 0 0 35 62 1 0 0 0 0 36 37 1 0 0 0 0 37 63 1 0 0 0 0 M END > ZINC01479523 $$$$ ZINC01479574 -OEChem-08230709453D 63 66 0 0 0 0 0 0 0999 V2000 2.7964 -13.1623 0.9669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8198 -12.0614 0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7569 -11.0662 1.5719 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9284 -10.0101 1.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8196 -9.0078 2.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0217 -7.9350 2.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7591 -7.8598 0.9159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6542 -8.8659 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1917 -9.9354 0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6145 -6.7701 0.6931 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9879 -6.7970 0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3821 -5.5627 0.3770 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3666 -4.7760 0.3455 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2594 -5.4587 0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3772 -4.8069 0.5741 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0244 -3.0546 0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3154 -2.2772 0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3704 -2.8515 0.4509 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2978 -0.9439 0.0847 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4980 -0.2212 0.0769 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4746 1.0750 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2996 1.8153 0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3568 1.1740 1.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7440 1.8670 1.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9131 3.2037 1.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0229 3.8496 0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1262 3.1602 0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1487 5.1588 0.3139 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8501 5.7575 -0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4886 7.2217 -0.7718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9974 3.8836 1.9027 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8537 -7.9905 0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1845 -7.9442 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9525 -9.0889 0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3868 -10.2317 0.9148 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1298 -10.2463 1.3145 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3569 -9.1842 1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7866 -12.7319 1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4541 -13.6178 1.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8444 -13.9215 0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8296 -12.4918 0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1621 -11.6060 -0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3932 -9.0664 3.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1064 -7.1548 2.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2310 -8.8100 -0.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2765 -10.7161 -0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6203 -2.6799 1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4771 -2.9364 -0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4543 -0.4848 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3158 1.6113 -0.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4878 0.1345 1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4742 1.3691 2.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8527 3.6598 -0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8169 5.7046 -0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9029 5.2240 -1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4781 7.2746 -1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4359 7.7553 0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2505 7.6784 -1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7648 3.8414 1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6008 -7.0382 -0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9829 -9.0904 0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9841 -11.1267 1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3312 -9.2363 1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 49 1 0 0 0 0 20 21 2 3 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 31 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 35 36 2 0 0 0 0 35 62 1 0 0 0 0 36 37 1 0 0 0 0 37 63 1 0 0 0 0 M END > ZINC01479574 $$$$ ZINC01479575 -OEChem-08230709453D 63 66 0 0 0 0 0 0 0999 V2000 -0.8575 7.7145 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0866 6.2028 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1561 5.5251 -0.1064 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1280 4.1660 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 3.4453 -0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2709 2.0649 -0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0707 1.3984 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1018 2.1199 0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 3.5003 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0416 -0.0043 -0.0219 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5490 -0.8392 -0.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3351 -2.0706 -0.5421 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3304 -2.0645 0.5571 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5887 -0.8285 0.9227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4748 -0.3271 2.3607 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8579 -1.9458 3.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6368 -1.7605 4.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9064 -0.6436 4.7403 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0338 -2.8356 5.0602 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7579 -2.6633 6.2471 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1402 -3.6986 6.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9021 -3.5173 8.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2185 -2.2319 8.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9262 -2.0644 9.7977 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3352 -3.1700 10.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0287 -4.4548 10.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3146 -4.6306 8.9158 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4317 -5.5363 10.8057 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0822 -6.8235 10.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6170 -7.9082 11.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0372 -2.9993 11.6806 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2817 -0.4270 -2.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1321 0.8654 -2.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8403 1.2012 -3.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6657 0.2586 -4.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7869 -0.9521 -3.8953 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1299 -1.3211 -2.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4467 7.9839 -0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8053 8.2314 0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1572 8.0051 0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7868 5.9121 -0.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4973 5.9334 1.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2328 3.9640 -0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1825 1.5040 -0.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0365 1.6017 0.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9831 4.0618 0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9306 -2.4773 3.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4526 -2.5233 2.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8182 -3.7286 4.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9002 -4.6929 6.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9052 -1.3695 8.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1666 -1.0702 10.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0757 -5.6261 8.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9975 -6.9051 10.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5195 -6.9511 9.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7018 -7.8266 11.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1798 -7.7806 12.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3505 -8.8901 10.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9958 -2.9726 11.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4809 1.5818 -2.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7494 2.1888 -4.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2196 0.5182 -5.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2517 -2.3229 -2.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 49 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 31 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 35 36 2 0 0 0 0 35 62 1 0 0 0 0 36 37 1 0 0 0 0 37 63 1 0 0 0 0 M END > ZINC01479575 $$$$ ZINC01479576 -OEChem-08230709453D 63 66 0 0 0 0 0 0 0999 V2000 14.7526 8.2303 -1.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3156 8.4838 -0.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4066 8.0288 -1.8161 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0797 8.1815 -1.5626 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1427 7.7613 -2.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7949 7.9162 -2.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3776 8.4930 -1.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3158 8.9185 -0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6632 8.7580 -0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0081 8.6510 -0.7849 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3172 9.8351 -0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0648 9.5244 -0.4070 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9248 8.2473 -0.3856 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0794 7.6617 -0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3766 5.9261 -0.6786 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7060 5.3089 -0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7170 3.8019 -0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7525 3.2040 -0.5680 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5763 3.1185 -0.1440 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5864 1.7176 -0.1517 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4709 1.0600 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2008 1.7102 -0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1962 2.7908 -1.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 3.3983 -1.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1885 2.9348 -1.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1972 1.8668 -0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0091 1.2481 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 0.1980 0.9647 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5012 1.3741 0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7339 2.0155 1.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8435 2.6734 1.8953 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8804 11.1978 -0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1582 12.3038 -0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7303 13.5577 -0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9855 13.6779 -0.9785 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6430 12.6179 -1.4075 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1433 11.4031 -1.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4460 8.5773 -0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8983 7.1628 -1.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9374 8.7702 -2.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1700 9.5513 -0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1309 7.9439 0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4674 7.3126 -3.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0655 7.5890 -2.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9917 9.3713 0.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3931 9.0853 0.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0288 5.6716 -1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3694 5.6644 0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7483 3.5967 0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4734 0.0364 0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1246 3.1528 -1.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 4.2364 -2.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1175 3.4134 -1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1358 0.4446 1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3165 1.6369 -0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4608 0.2911 0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9860 1.9328 2.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5915 2.7561 1.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0103 3.1331 2.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1796 12.1812 0.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2027 14.4336 -0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4345 14.6556 -1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7139 10.5593 -1.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 49 1 0 0 0 0 20 21 2 3 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 31 2 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 35 36 2 0 0 0 0 35 62 1 0 0 0 0 36 37 1 0 0 0 0 37 63 1 0 0 0 0 M END > ZINC01479576 $$$$ ZINC01479577 -OEChem-08230709453D 63 66 0 0 0 0 0 0 0999 V2000 -10.0082 -2.9895 1.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5067 -3.2365 1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8203 -2.7669 0.0909 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4687 -2.9122 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7402 -2.4777 -1.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3675 -2.6250 -1.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7164 -3.2085 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4463 -3.6484 1.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8185 -3.4954 1.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3214 -3.3589 0.0117 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6112 -4.5391 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3372 -4.2215 -0.0163 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2025 -2.9436 -0.0114 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3825 -2.3644 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6960 -0.6306 0.0149 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0184 1.5028 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0771 2.0950 0.0185 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1395 2.1925 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1205 3.5933 0.0107 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2357 4.2575 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2157 5.7311 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4133 6.4498 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3876 7.8285 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1792 8.5042 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9873 7.8046 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9948 6.4193 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1760 5.7311 0.0230 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3224 8.5498 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8067 8.6830 1.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0845 9.8661 1.9605 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1764 -5.9049 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3698 -7.0094 0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9476 -8.2664 0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2908 -8.3909 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0268 -7.3321 -0.3074 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5243 -6.1147 -0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1897 -1.9218 0.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3727 -3.5231 0.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5317 -3.3477 1.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3252 -4.3043 1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1422 -2.7029 2.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2469 -2.0237 -1.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8005 -2.2868 -1.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9407 -4.1064 1.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3860 -3.8338 2.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9860 1.7190 -0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1782 3.7303 -0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3580 5.9266 -0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3140 8.3837 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1679 9.5841 0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5108 5.5270 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1817 9.5413 -0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0601 8.0010 -0.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9248 7.8031 2.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4316 9.9616 2.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9665 10.7460 1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3234 -6.8835 0.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3562 -9.1414 0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7444 -9.3710 -0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1598 -5.2720 -0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 49 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 31 2 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 35 36 2 0 0 0 0 35 62 1 0 0 0 0 36 37 1 0 0 0 0 37 63 1 0 0 0 0 M END > ZINC01479577 $$$$ ZINC01482873 -OEChem-08230709453D 67 71 0 0 0 0 0 0 0999 V2000 1.3424 -1.6909 6.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4976 -1.3265 5.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1195 -2.5108 4.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0929 -2.7578 3.8350 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0515 -3.8936 3.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9951 -4.6407 2.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5835 -5.7998 1.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7187 -6.1953 1.8189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6396 -5.4875 2.4932 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2937 -4.3393 3.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9630 -3.4499 3.8733 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0290 -5.9507 2.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7797 -5.3708 1.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8262 -6.0600 0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5082 -5.5313 -0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1596 -4.3058 -0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1139 -3.6183 0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4245 -4.1539 1.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8988 -3.7348 -1.9487 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5805 -2.4638 -2.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2711 -1.9376 -3.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2778 -2.6694 -4.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5982 -3.9311 -3.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9174 -4.4650 -2.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3317 -6.0696 -1.9586 S 0 0 0 0 0 0 0 0 0 0 0 0 7.5527 -5.9373 -0.5611 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3679 -6.9649 -2.4960 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7877 -6.4821 -2.6310 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1869 -5.8118 -2.0519 S 0 0 0 0 0 0 0 0 0 0 0 0 11.2155 -6.1655 -2.9662 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8865 -4.4611 -1.7284 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5628 -6.6218 -0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1861 -6.0491 0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4769 -6.6870 1.8589 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1531 -7.8926 1.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5348 -8.4625 0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2395 -7.8272 -0.5415 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1359 -7.4570 1.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4346 -4.1987 2.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6159 -0.8344 7.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3068 -1.9662 6.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9940 -2.5319 6.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5332 -1.0513 4.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8460 -0.4855 4.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3006 -6.3909 1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4982 -5.6266 3.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0506 -7.0390 2.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3244 -7.0117 0.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5401 -6.0681 -1.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6167 -2.6680 0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3882 -3.6217 2.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7945 -1.8917 -1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0255 -0.9525 -3.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8158 -2.2538 -4.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3850 -4.4981 -4.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8211 -7.1164 -3.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6614 -5.1052 0.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1790 -6.2415 2.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3835 -8.3891 2.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0635 -9.4042 0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5377 -8.2724 -1.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5399 -7.2050 0.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8986 -7.9692 1.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2709 -8.1093 0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5794 -3.5476 1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0795 -5.0726 2.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6862 -3.6562 3.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 11 1 0 0 0 0 3 4 2 0 0 0 0 4 5 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 39 1 0 0 0 0 7 8 2 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 22 23 2 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 30 2 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 34 58 1 0 0 0 0 35 36 2 0 0 0 0 35 59 1 0 0 0 0 36 37 1 0 0 0 0 36 60 1 0 0 0 0 37 61 1 0 0 0 0 38 62 1 0 0 0 0 38 63 1 0 0 0 0 38 64 1 0 0 0 0 39 65 1 0 0 0 0 39 66 1 0 0 0 0 39 67 1 0 0 0 0 M END > ZINC01482873 $$$$ ZINC01485713 -OEChem-08230709453D 62 64 0 1 0 0 0 0 0999 V2000 -3.1103 4.2530 -6.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9367 3.7866 -4.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2816 3.3007 -4.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4319 4.9513 -4.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9384 2.6588 -4.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4189 2.2681 -5.8393 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6261 2.0881 -3.6462 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7997 1.0096 -3.6845 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5575 1.1821 -3.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3952 0.0843 -3.9535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8822 -1.1854 -3.7629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4710 -1.3604 -3.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3121 -0.2654 -3.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7984 -2.3811 -3.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3336 -2.6637 -2.4002 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8089 -1.7658 -2.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3435 -3.7806 -2.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1562 -4.8030 -1.8375 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4547 -3.6433 -3.2127 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4376 -4.6390 -3.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7785 -4.2951 -3.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7466 -5.2799 -3.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3813 -6.6080 -3.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0467 -6.9542 -3.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0741 -5.9737 -3.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2258 -3.0552 -1.5252 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2317 -2.6073 0.0690 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5133 -2.9458 0.5812 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0284 -3.1074 0.6358 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1185 -0.8496 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1205 -0.2381 0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2100 1.1407 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9407 1.9087 0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1804 1.2961 0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2686 -0.0827 0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8291 3.6405 0.2393 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4699 3.4232 -6.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8324 5.0687 -6.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1521 4.5992 -6.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1580 2.9684 -3.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0038 4.1164 -4.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6413 2.4709 -4.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4737 5.2975 -4.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1540 5.7670 -4.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3082 4.6191 -2.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9588 2.1737 -4.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4519 0.2180 -4.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8701 -2.3536 -3.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3682 -0.4022 -3.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6319 -2.1765 -4.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2463 -3.2493 -4.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5730 -2.8543 -3.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0642 -3.2583 -3.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7898 -5.0127 -3.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1400 -7.3765 -3.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7645 -7.9924 -2.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0318 -6.2448 -2.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4888 -3.5768 -1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0187 -0.8377 0.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1781 1.6184 0.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 1.8952 0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2363 -0.5611 0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 46 1 0 0 0 0 10 11 1 0 0 0 0 10 47 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 14 15 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 26 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 23 24 2 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 26 27 1 0 0 0 0 26 58 1 0 0 0 0 27 28 2 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 33 34 2 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 35 62 1 0 0 0 0 M END > ZINC01485713 $$$$ ZINC01489833 -OEChem-08230709453D 64 68 0 0 0 0 0 0 0999 V2000 7.2258 -2.5684 -0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9733 -1.8958 -0.1659 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3248 -1.5464 -1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8817 -1.8449 -2.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2209 -1.4894 -3.7033 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0039 -0.8364 -3.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4401 -0.5402 -2.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0999 -0.8886 -1.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5493 -0.5935 -0.0354 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3512 0.0499 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1519 -0.6688 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0159 1.3212 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1002 2.0352 0.0025 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2882 1.4428 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4252 2.1825 -0.0193 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2748 3.6035 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3226 2.0250 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4408 1.3132 0.0151 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6208 1.9085 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6793 3.2944 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4898 4.0081 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3434 3.3504 0.0265 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1627 -2.0574 -0.0205 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2648 -2.8967 -0.0120 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1189 -4.2648 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0053 -2.3416 1.0663 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0570 -2.4852 -1.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3989 -3.2130 -1.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0570 -2.8711 -3.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9135 -1.7740 -3.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5195 -1.4349 -4.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2895 -2.2072 -5.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9025 -1.8919 -6.6249 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6561 -2.6623 -7.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8038 -3.7627 -7.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1930 -4.0983 -6.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4228 -3.3259 -5.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8104 -3.6416 -4.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9199 -1.9304 -0.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6353 -2.7893 0.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0777 -3.4985 -0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8318 -2.3555 -2.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6561 -1.7226 -4.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4906 -0.5611 -4.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4874 -0.0338 -2.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2584 4.0730 -0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7168 3.9155 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7344 3.9059 0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5284 1.3231 0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6301 3.8065 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 5.0881 0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0065 -2.5358 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2222 -1.4092 -1.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4117 -2.7955 -2.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2337 -4.2890 -1.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0441 -2.9026 -0.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0956 -1.1816 -2.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1778 -0.5798 -4.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5653 -1.0422 -6.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1282 -2.4177 -8.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6257 -4.3581 -8.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5353 -4.9539 -6.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1478 -4.4914 -4.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 6 7 2 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 21 22 2 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 39 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 36 37 2 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 37 63 1 0 0 0 0 38 39 1 0 0 0 0 39 64 1 0 0 0 0 M END > ZINC01489833 $$$$ ZINC01494788 -OEChem-08230709453D 64 68 0 0 0 0 0 0 0999 V2000 3.5789 2.5794 -7.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7975 1.7169 -6.5937 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3989 1.2195 -5.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7121 1.5547 -5.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3220 1.0486 -4.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6246 0.2076 -3.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3126 -0.1269 -3.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6967 0.3728 -4.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4080 0.0413 -4.9054 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7617 -0.7891 -4.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0415 -0.2772 -2.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5805 -1.1201 -2.1429 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5191 -2.4292 -2.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1581 -2.9502 -3.3559 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8056 -2.1717 -4.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4957 -2.7143 -5.2491 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4864 -4.1391 -5.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2276 -3.3359 -1.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1829 -4.7188 -1.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8576 -5.5225 -0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5437 -4.9046 0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5379 -3.5886 0.4470 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9121 -2.8374 -0.3844 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0277 1.0928 -2.7446 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8901 1.6867 -1.4616 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1631 1.0632 -1.5607 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7650 3.0986 -1.5631 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 -0.7288 1.5792 1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0800 2.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4013 -0.0659 3.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2602 -0.5429 4.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3273 0.1229 4.7537 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7709 1.3091 4.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1010 1.7917 2.9931 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5421 2.9806 2.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6084 3.6466 2.9083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2697 3.1697 4.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8685 2.0243 4.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8941 3.4495 -6.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4576 2.0422 -7.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9811 2.9045 -8.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2591 2.2117 -5.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3454 1.3110 -3.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1047 -0.1857 -2.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7689 -0.7807 -2.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9175 -4.5756 -4.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4604 -4.4878 -5.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0742 -4.4407 -6.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6366 -5.1488 -2.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8525 -6.5979 -0.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0830 -5.5006 1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4291 1.7020 -3.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 1.4631 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7436 2.6691 1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7514 1.2020 1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2453 -0.6133 2.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0785 -1.4547 4.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8305 -0.2590 5.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0399 3.3617 1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9474 4.5581 2.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1135 3.7174 4.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3911 1.6664 5.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 6 7 2 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 21 22 2 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 33 34 2 0 0 0 0 33 60 1 0 0 0 0 34 39 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 61 1 0 0 0 0 37 38 1 0 0 0 0 37 62 1 0 0 0 0 38 39 2 0 0 0 0 38 63 1 0 0 0 0 39 64 1 0 0 0 0 M END > ZINC01494788 $$$$ ZINC01494902 -OEChem-08230709453D 67 71 0 0 0 0 0 0 0999 V2000 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0187 1.5258 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6875 1.9866 1.1861 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7934 3.3321 1.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 4.0412 2.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3394 3.3798 2.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2987 4.0903 3.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1833 5.4688 3.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1082 6.1441 2.8823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0998 5.4439 2.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0249 6.1142 1.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0056 5.3881 1.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8698 3.9928 0.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0893 3.5336 0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8912 4.7354 -0.1642 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2643 5.7991 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6793 6.9416 0.3207 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1118 4.7686 -0.8459 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6576 3.5966 -1.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8662 3.6318 -2.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5272 4.8341 -2.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9835 6.0037 -1.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7782 5.9744 -1.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8431 4.8696 -2.9278 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5927 5.0840 -4.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4575 5.1967 -4.8100 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6303 5.1503 -5.2559 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.3551 5.3859 -6.8718 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.6272 5.3824 -7.5051 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4556 6.4810 -6.9752 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4932 3.9684 -7.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1112 3.9427 -7.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4350 2.8287 -7.9103 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1407 1.7445 -8.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5226 1.7725 -8.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1988 2.8843 -7.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1515 7.4553 1.8290 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8297 7.9151 2.9998 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8741 9.4444 2.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0205 -0.3814 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0039 1.9031 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5459 1.8868 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4420 2.3113 2.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1609 3.5774 3.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9570 6.0095 3.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0312 7.2130 3.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7908 3.0770 -0.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6585 2.8211 0.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1397 2.6580 -1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2937 2.7201 -2.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5022 6.9410 -1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3545 6.8881 -0.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3658 3.9243 -2.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4531 5.6856 -2.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5382 5.0601 -4.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5598 4.7914 -7.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3554 2.8070 -7.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6124 0.8757 -8.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0739 0.9255 -8.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2785 2.9062 -7.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8464 7.5221 3.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2987 7.5692 3.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3914 9.7951 3.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 9.8374 2.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4051 9.7903 2.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 4 13 2 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 46 1 0 0 0 0 8 9 2 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 9 48 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 37 1 0 0 0 0 12 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 29 2 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 34 35 2 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 63 1 0 0 0 0 38 64 1 0 0 0 0 39 65 1 0 0 0 0 39 66 1 0 0 0 0 39 67 1 0 0 0 0 M END > ZINC01494902 $$$$ ZINC01533335 -OEChem-08230709453D 65 68 0 0 0 0 0 0 0999 V2000 0.3480 4.2674 2.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7039 3.6343 1.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5175 2.1180 1.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8733 1.4850 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5755 0.0084 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3745 -0.9149 0.4294 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7796 -2.1121 0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4310 -1.9244 -0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5618 -0.5782 -0.4626 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7194 0.0985 -1.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5133 0.2424 -2.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0038 1.4212 -3.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8085 1.5567 -4.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1355 0.5072 -5.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6533 -0.6761 -4.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8396 -0.8026 -3.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9325 0.6489 -6.7316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1332 -0.2629 -7.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0522 -0.1264 -8.7789 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5538 0.9134 -9.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3485 1.8209 -8.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5450 1.6907 -7.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5637 2.8436 -6.5657 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4908 2.0797 -5.8067 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6897 3.7923 -5.9695 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4447 3.6619 -7.7044 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3503 3.0049 -8.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5856 1.8326 -8.2374 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0577 3.7102 -9.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7127 5.0230 -9.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3731 5.6736 -10.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3830 5.0315 -11.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7338 3.7322 -11.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0774 3.0682 -10.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4477 -2.9896 -0.5653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2297 -3.4722 -1.8926 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4530 -3.6360 0.8042 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4808 5.3476 2.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6900 4.0419 2.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9997 3.8636 3.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7419 3.8598 0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0521 4.0381 0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5206 1.8926 1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1692 1.7143 2.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9334 1.6358 -0.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2821 1.9511 -0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6181 -0.4892 -0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8309 1.0856 -0.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7546 2.2356 -2.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4065 2.4759 -4.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9081 -1.4928 -5.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2405 -1.7195 -2.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3407 -1.0748 -6.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6712 -0.8327 -9.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4061 1.0166 -10.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8192 2.6308 -9.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3089 4.6140 -7.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9276 5.5269 -9.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1041 6.6879 -11.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8995 5.5466 -12.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5229 3.2366 -11.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3521 2.0540 -10.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3467 -3.8129 0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4505 -2.5686 -0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8495 -4.1618 -2.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 4 5 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 37 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 49 1 0 0 0 0 13 14 1 0 0 0 0 13 50 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 19 54 1 0 0 0 0 20 21 2 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 32 33 2 0 0 0 0 32 60 1 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 M END > ZINC01533335 $$$$ ZINC01533617 -OEChem-08230709453D 66 69 0 0 0 0 0 0 0999 V2000 -0.5896 15.5835 -10.8572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2848 14.5130 -10.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4030 13.9982 -8.9351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4715 12.9278 -8.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1812 12.4392 -7.0775 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4619 11.4860 -6.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5392 11.0737 -6.7593 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0891 10.9891 -5.2519 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6221 10.0712 -4.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4492 9.1348 -5.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1499 8.2307 -4.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0329 8.2605 -2.9258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2063 9.1881 -2.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5027 10.0951 -3.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0777 9.2136 -0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0219 8.3372 -0.4071 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3057 8.7472 -0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0627 7.6986 0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1912 6.5200 0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0835 6.9823 -0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1414 6.0812 -0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9464 4.7597 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3181 4.2866 0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3888 5.1693 0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5130 2.8516 0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6084 2.4415 0.9641 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5233 1.9964 0.5273 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2792 0.3710 0.7295 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5328 -0.2591 0.5042 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4436 0.2168 1.9432 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7914 -0.1601 -0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0524 -0.6416 -0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8939 -1.0537 -1.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4709 -0.9943 -2.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2084 -0.5179 -2.8956 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3685 -0.1007 -1.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0083 0.4182 -2.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0996 15.9502 -11.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5564 15.1530 -11.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7358 16.4097 -10.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2516 14.9435 -9.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4310 13.6867 -10.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3697 13.5677 -9.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5492 14.8245 -8.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4382 13.3583 -8.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6177 12.1015 -8.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9787 11.2677 -4.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5444 9.1139 -6.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7930 7.5020 -4.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5855 7.5553 -2.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1394 10.8223 -2.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 10.2322 -0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0074 8.8657 -0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6576 9.7646 -0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1135 7.7191 0.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1200 6.4313 -0.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7738 4.0700 -0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3637 4.8099 0.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4114 2.3325 0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3812 -0.6922 0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8804 -1.4263 -1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1269 -1.3204 -3.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8778 -0.4718 -3.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 -0.3899 -2.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0211 0.7979 -3.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2662 1.2220 -1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 4 5 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 47 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 11 49 1 0 0 0 0 12 13 2 0 0 0 0 12 50 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 51 1 0 0 0 0 15 16 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 54 1 0 0 0 0 18 19 1 0 0 0 0 18 55 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 22 23 2 0 0 0 0 22 57 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 58 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 59 1 0 0 0 0 28 29 2 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 60 1 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 34 35 2 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 36 37 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 M END > ZINC01533617 $$$$ ZINC01538660 -OEChem-08230709453D 67 72 0 0 0 0 0 0 0999 V2000 7.9477 5.2467 6.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7068 5.0574 4.7473 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1135 6.3396 4.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8726 6.1503 2.6612 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2882 7.4132 2.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1613 8.4454 2.8602 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6434 9.6155 2.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5062 10.7258 3.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9748 11.8934 2.7462 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5726 11.9820 1.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6979 10.9003 0.5759 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2333 9.7092 1.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3958 8.5238 0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0669 8.5394 -0.9652 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9208 7.4132 0.7749 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1001 6.2020 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8113 5.4213 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8244 5.7517 -0.9673 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6424 5.0401 -0.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4439 3.9865 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4399 3.6619 0.8147 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6201 4.3769 0.8308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1766 3.2184 -0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0460 3.8839 -0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2239 3.1648 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1994 1.7809 -0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0028 1.1041 -0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2022 1.8141 -0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4932 1.0941 -0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0588 -0.4434 -0.2398 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5984 0.7266 -0.2025 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6929 1.6368 -0.1762 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9936 13.2724 0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5763 13.2664 1.0819 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8942 14.3676 0.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4951 14.5746 0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2515 15.7900 0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4176 16.3259 -0.1801 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4197 15.4686 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6421 6.0725 6.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0023 5.4693 6.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3704 4.3332 6.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0124 4.2316 4.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6523 4.8348 4.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8079 7.1654 4.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1681 6.5622 4.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1783 5.3245 2.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8181 5.9277 2.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8154 10.6688 4.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8690 12.7511 3.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3831 10.9750 -0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8876 5.5884 0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3782 6.4789 -1.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9794 6.5678 -1.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8727 5.2987 -1.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2897 2.8498 1.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3940 4.1237 1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0729 4.9631 -0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1705 3.6846 -0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1269 1.2281 -0.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0147 0.0247 -0.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4267 14.1110 1.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2228 13.3716 -0.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2358 13.8892 1.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7193 16.2544 0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4663 15.6344 -0.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6862 -0.2316 -0.2311 N 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 5 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 5 15 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 49 1 0 0 0 0 9 10 1 0 0 0 0 9 50 1 0 0 0 0 10 11 2 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 51 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 54 1 0 0 0 0 19 20 1 0 0 0 0 19 55 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 58 1 0 0 0 0 25 26 1 0 0 0 0 25 59 1 0 0 0 0 26 27 2 0 0 0 0 26 60 1 0 0 0 0 27 28 1 0 0 0 0 27 61 1 0 0 0 0 28 29 1 0 0 0 0 29 32 2 0 0 0 0 29 67 1 0 0 0 0 30 31 2 0 0 0 0 30 67 1 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 34 35 1 0 0 0 0 35 39 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 64 1 0 0 0 0 37 38 1 0 0 0 0 37 65 1 0 0 0 0 38 39 1 0 0 0 0 39 66 1 0 0 0 0 M CHG 1 67 -1 M END > ZINC01538660 $$$$ ZINC01538661 -OEChem-08230709453D 67 72 0 0 0 0 0 0 0999 V2000 7.9484 5.2468 6.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7076 5.0576 4.7471 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1139 6.3397 4.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8731 6.1504 2.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2882 7.4132 2.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1610 8.4453 2.8603 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6431 9.6154 2.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5064 10.7259 3.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9755 11.8937 2.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5740 11.9825 1.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6988 10.9007 0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2333 9.7092 1.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3958 8.5238 0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0671 8.5395 -0.9652 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9208 7.4132 0.7749 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1000 6.2019 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8112 5.4213 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8243 5.7516 -0.9672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6423 5.0401 -0.9965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4438 3.9865 -0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4398 3.6619 0.8148 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 4.3769 0.8309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1765 3.2184 -0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0461 3.8840 -0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2240 3.1649 -0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1996 1.7810 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0027 1.1042 -0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2020 1.8141 -0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4930 1.0941 -0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0586 -0.4434 -0.2396 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5982 0.7266 -0.2023 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6928 1.6368 -0.1760 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9965 13.2734 0.8985 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5791 13.2687 1.0804 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9002 14.3672 0.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5643 14.5517 0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2921 15.8256 0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4706 16.3436 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4423 15.4588 0.0963 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6425 6.0729 6.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0029 5.4691 6.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3714 4.3335 6.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0135 4.2316 4.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6532 4.8354 4.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8080 7.1657 4.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1684 6.5619 4.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1790 5.3244 2.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8186 5.9282 2.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8151 10.6687 4.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8698 12.7514 3.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3843 10.9754 -0.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8875 5.5884 0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3781 6.4788 -1.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9793 6.5678 -1.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8726 5.2987 -1.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2896 2.8498 1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3939 4.1238 1.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0730 4.9631 -0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1706 3.6847 -0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1271 1.2282 -0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0145 0.0247 -0.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4300 14.1116 1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2263 13.3723 -0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1568 13.8597 1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6773 16.2928 0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6139 17.3092 -0.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6860 -0.2316 -0.2309 N 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 5 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 5 15 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 49 1 0 0 0 0 9 10 1 0 0 0 0 9 50 1 0 0 0 0 10 11 2 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 51 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 54 1 0 0 0 0 19 20 1 0 0 0 0 19 55 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 58 1 0 0 0 0 25 26 1 0 0 0 0 25 59 1 0 0 0 0 26 27 2 0 0 0 0 26 60 1 0 0 0 0 27 28 1 0 0 0 0 27 61 1 0 0 0 0 28 29 1 0 0 0 0 29 32 2 0 0 0 0 29 67 1 0 0 0 0 30 31 2 0 0 0 0 30 67 1 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 34 35 1 0 0 0 0 35 39 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 37 38 2 0 0 0 0 37 65 1 0 0 0 0 38 39 1 0 0 0 0 38 66 1 0 0 0 0 M CHG 1 67 -1 M END > ZINC01538661 $$$$ ZINC01540855 -OEChem-08230709453D 62 66 0 0 0 0 0 0 0999 V2000 8.8795 8.2384 10.8245 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3187 8.6963 9.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2439 7.5020 8.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6831 7.9598 7.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6094 6.7835 6.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4444 6.0005 6.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3615 4.9708 5.3708 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3955 4.6693 4.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3360 3.5692 3.6891 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4312 3.2873 2.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5761 4.0708 2.9485 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6562 5.1333 3.7983 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5710 5.4559 4.6321 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6357 6.4970 5.4718 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1248 2.7341 3.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3366 2.8842 2.7044 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8907 1.8033 4.5633 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6776 1.0169 4.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5844 0.0208 5.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3960 6.3080 6.9932 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2344 5.6269 6.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9216 4.5591 7.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7436 3.8658 7.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8656 4.2380 6.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1852 5.3075 5.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3625 5.9997 5.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5989 3.4948 6.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6076 2.1046 6.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5745 1.4163 5.9874 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7752 2.0994 5.8872 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8027 3.4770 5.9581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6185 4.1888 6.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6431 5.6644 6.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2544 7.7718 6.2758 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0230 7.6854 6.4249 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3950 6.4566 6.3980 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9328 9.0892 11.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2275 7.4750 11.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8778 7.8249 10.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9707 9.4597 9.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3205 9.1098 9.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5919 6.7386 8.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2422 7.0885 8.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3352 8.7233 6.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6849 8.3734 7.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3928 2.4509 2.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4174 3.8343 2.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5564 5.7290 3.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8116 1.6786 4.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6993 0.4745 3.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6737 -0.5696 5.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4504 -0.6409 5.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5628 0.5631 6.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6018 4.2717 8.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5011 3.0353 8.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5095 5.5953 4.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6088 6.8304 5.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 1.5649 6.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5637 0.3382 5.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6950 1.5506 5.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7420 4.0035 5.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7123 6.4677 6.1386 N 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 5 14 2 0 0 0 0 5 6 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 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 46 1 0 0 0 0 11 12 2 0 0 0 0 11 47 1 0 0 0 0 12 13 1 0 0 0 0 12 48 1 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 31 2 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 33 36 2 0 0 0 0 33 62 1 0 0 0 0 34 35 2 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 M CHG 1 62 -1 M END > ZINC01540855 $$$$ ZINC01545657 -OEChem-08230709453D 66 70 0 0 0 0 0 0 0999 V2000 13.4163 7.0313 1.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8004 6.8075 -0.0794 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5303 6.3214 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8915 6.0650 1.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5985 5.5757 1.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9442 5.3304 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5758 5.5840 -1.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8696 6.0798 -1.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4926 6.3294 -2.4560 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7537 6.0573 -3.6485 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5370 4.7911 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5768 3.2617 -0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2089 2.7375 -0.0442 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9972 1.4064 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9420 0.6404 -0.0637 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6228 0.8797 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3958 -0.4711 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6607 -0.5342 -0.0268 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3545 1.2247 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5785 1.7114 -0.0283 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1435 1.9021 0.0014 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 1.2124 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 -1.2969 1.9297 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5256 1.3480 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4931 2.3819 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8941 2.3880 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5676 3.5747 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8770 4.7802 0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5001 4.8003 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7906 3.6030 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4467 3.3045 0.0269 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4041 4.2383 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1094 4.7088 -1.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1380 5.6300 -1.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6568 6.0846 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1479 5.6182 1.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1154 4.7006 1.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4331 4.2068 2.5124 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0231 4.6127 3.5662 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3407 3.3944 2.5143 O 0 5 0 0 0 0 0 0 0 0 0 0 12.8290 7.7541 1.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4653 6.0918 1.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4243 7.4185 1.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4020 6.2516 2.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1001 5.3804 2.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0607 5.3960 -2.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8478 6.6635 -3.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3649 6.2995 -4.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4846 5.0014 -3.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0047 5.1460 -0.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0231 5.1359 0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1091 2.9068 0.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0908 2.9170 -0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4555 3.3483 -0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1082 -1.2828 -0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 2.8720 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7276 0.2871 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4396 1.4559 0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6476 3.5768 0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4254 5.7106 0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9723 5.7425 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2958 4.3548 -2.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5376 5.9963 -2.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4613 6.8051 0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5554 5.9748 2.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 5 46 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 12 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 12 13 1 0 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 13 14 1 0 0 0 0 13 55 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 20 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 56 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 57 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 32 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 58 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 29 30 2 0 0 0 0 29 61 1 0 0 0 0 30 31 1 0 0 0 0 30 62 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 63 1 0 0 0 0 35 36 1 0 0 0 0 35 64 1 0 0 0 0 36 37 2 0 0 0 0 36 65 1 0 0 0 0 37 38 1 0 0 0 0 37 66 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 M CHG 2 39 1 41 -1 M END > ZINC01545657 $$$$ ZINC01547559 -OEChem-08230709453D 68 71 0 0 0 0 0 0 0999 V2000 -3.1863 3.0167 4.9211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4010 2.6142 3.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5983 1.3702 3.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8780 1.0011 2.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9610 1.8762 1.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7603 3.1184 2.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4838 3.4892 3.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0429 1.4057 0.0293 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0163 -0.0149 0.0135 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1421 2.1899 0.0318 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8490 1.8393 -1.1867 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8100 3.2454 -1.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6498 3.5651 -2.6769 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0565 3.2589 -2.4053 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0173 3.4696 -3.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6407 3.9767 -4.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5874 4.1810 -5.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9305 3.8893 -5.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3061 3.3853 -4.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3533 3.1781 -3.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9481 4.1121 -6.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5525 4.6037 -7.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5149 4.8231 -8.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1967 5.2629 -9.7055 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9179 4.5001 -8.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9383 4.6848 -9.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2440 4.3672 -8.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5340 3.8727 -7.6358 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5343 3.6876 -6.7022 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2185 3.9978 -7.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2288 3.8173 -6.1201 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6439 5.1839 -10.5049 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5935 5.8263 -11.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6725 6.0580 -10.7107 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3144 6.2567 -12.6305 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5478 6.9585 -13.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1261 7.2203 -12.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9861 5.0282 -13.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6405 2.7216 5.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3288 4.0973 4.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1576 2.5222 4.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3149 0.6866 3.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0318 0.0290 1.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0407 3.8004 1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3299 4.4613 3.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2129 3.7799 -0.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2210 3.5555 -1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5488 4.6225 -2.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3026 2.9633 -3.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3183 2.9092 -1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6038 4.2063 -4.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2939 4.5704 -6.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3425 3.1586 -3.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6427 2.7886 -2.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5112 4.8248 -7.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0374 4.5064 -9.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5545 3.6284 -7.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7758 3.3010 -5.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7556 5.0687 -10.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7817 7.8337 -12.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3459 7.2698 -14.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3943 6.2720 -13.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2475 6.7204 -12.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9243 7.5316 -13.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3601 8.0955 -12.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8326 4.3417 -13.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7842 5.3395 -14.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1074 4.5283 -13.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 45 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 15 1 0 0 0 0 14 50 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 21 31 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 32 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 28 29 2 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 M END > ZINC01547559 $$$$ ZINC01549298 -OEChem-08230709453D 65 67 0 0 0 0 0 0 0999 V2000 5.4825 -5.8584 -0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0453 -6.3816 -0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0737 -5.2201 -0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6365 -5.7433 -0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7062 -4.6311 -0.5731 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6226 -4.8562 -0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0494 -5.9825 -0.4124 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5589 -3.7367 -0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0815 -2.4719 -1.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9584 -1.4132 -1.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3065 -1.5846 -1.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8351 -2.8501 -0.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9570 -3.9407 -0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4853 -5.2006 -0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8347 -5.3605 -0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7000 -4.2880 -0.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2216 -3.0504 -0.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3348 -1.7083 -1.0261 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.6421 -2.2164 -0.7980 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9589 -1.0949 -2.2515 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0434 -0.5982 0.1677 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2374 -0.9461 1.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2876 -0.5989 2.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4794 -0.9419 3.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6219 -1.6338 4.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5689 -1.9860 3.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3801 -1.6382 1.8884 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8165 -1.9819 5.5072 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7572 -2.2723 6.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -2.3248 5.8070 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9538 -2.5257 7.7608 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5724 -1.2877 8.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8868 -3.7231 7.9521 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6017 -2.8236 8.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8369 -3.1267 10.1737 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1746 -6.6859 -0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6769 -5.3997 -1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6199 -5.1168 0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8509 -6.8403 0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9079 -7.1233 -0.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2681 -4.7614 -1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2111 -4.4785 0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4421 -6.2020 0.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4991 -6.4850 -1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0467 -3.7327 -0.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0175 -2.3087 -1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5649 -0.4369 -1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9700 -0.7476 -1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8260 -6.0410 -0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2391 -6.3325 -0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7658 -4.4403 -0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7383 0.2932 -0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3991 -0.0604 2.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7410 -0.6716 4.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4552 -2.5284 3.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1189 -1.9083 1.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7135 -2.0138 5.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5356 -1.0755 7.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7145 -1.4710 9.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9076 -0.4347 8.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4461 -4.6050 7.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0290 -3.9064 9.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8501 -3.5109 7.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1610 -3.7055 7.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9370 -1.9705 8.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 6 1 0 0 0 0 5 45 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 46 1 0 0 0 0 10 11 1 0 0 0 0 10 47 1 0 0 0 0 11 12 2 0 0 0 0 11 48 1 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 16 17 2 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 34 35 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 M END > ZINC01549298 $$$$ ZINC01554900 -OEChem-08230709453D 64 68 0 0 0 0 0 0 0999 V2000 1.7632 10.1805 -1.9955 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2845 10.0271 -1.9413 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6936 9.4808 -0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2149 9.3274 -0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6087 8.6819 0.7857 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8450 7.3208 0.9902 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1802 7.2036 2.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1233 8.4690 2.8491 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7860 9.2977 1.9275 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3912 8.8077 4.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5476 9.6762 4.8613 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8118 10.0041 6.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9210 9.4775 6.8128 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7659 8.6166 6.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5044 8.2805 4.8226 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5265 5.9696 3.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6438 4.9243 2.4384 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7142 5.9966 4.3825 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0541 4.7401 5.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7599 6.2154 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0595 6.1307 -0.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1161 5.4066 -0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3084 5.3251 -0.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4468 5.9743 -2.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3804 6.7073 -2.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1910 6.7769 -2.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7248 5.8906 -2.9283 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9295 6.1645 -2.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1173 6.0858 -2.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1212 5.7295 -4.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9366 5.4601 -4.9774 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7276 5.5346 -4.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4560 5.2405 -4.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9271 4.7174 -6.4672 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3661 4.9654 -5.3336 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2498 5.2733 -4.4543 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2942 9.2094 -1.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4398 10.8717 -1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4717 10.5697 -2.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7535 10.9981 -2.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6079 9.3359 -2.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2246 8.5097 -0.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3702 10.1719 0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6820 10.3094 -0.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5469 8.7029 -1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6838 10.0916 4.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1539 10.6762 6.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1276 9.7387 7.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6313 8.2070 6.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1646 7.6082 4.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2556 4.0177 4.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9848 4.3574 4.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1772 4.9018 6.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9467 6.4244 -0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5717 5.2681 0.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0076 4.9039 0.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1325 4.7593 -0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4835 7.2162 -3.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3628 7.3410 -2.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9346 6.4383 -1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0499 6.2987 -2.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0567 5.6665 -4.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9465 5.1872 -6.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2900 4.8946 -6.2660 N 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 5 9 2 0 0 0 0 5 6 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 16 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 13 14 2 0 0 0 0 13 48 1 0 0 0 0 14 15 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 20 54 1 0 0 0 0 20 55 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 56 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 60 1 0 0 0 0 29 30 1 0 0 0 0 29 61 1 0 0 0 0 30 31 2 0 0 0 0 30 62 1 0 0 0 0 31 32 1 0 0 0 0 31 63 1 0 0 0 0 32 33 1 0 0 0 0 33 36 2 0 0 0 0 33 64 1 0 0 0 0 34 35 2 0 0 0 0 34 64 1 0 0 0 0 35 36 1 0 0 0 0 M CHG 1 64 -1 M END > ZINC01554900 $$$$ ZINC01569098 -OEChem-08230709453D 68 71 0 0 0 0 0 0 0999 V2000 1.3013 -2.6269 5.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5539 -1.4149 5.0564 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1674 -0.6784 6.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5290 -0.9615 3.7355 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3045 -1.5895 2.7692 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2772 -1.1390 1.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4790 -0.0638 1.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2899 0.5673 2.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2716 0.1183 3.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4518 0.4250 -0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7753 -0.1108 -0.9981 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0013 0.4964 -0.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1268 0.0115 -1.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0284 -1.0945 -2.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7964 -1.7055 -2.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6738 -1.2119 -1.8284 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1657 -1.5909 -2.9090 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0600 -2.7571 -3.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4642 -0.9452 -2.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4195 1.8896 -0.3200 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6100 2.6152 -0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 1.9497 -0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0005 2.6701 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9683 4.0526 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7601 4.7183 -0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5812 4.0039 -0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4700 4.9679 0.0432 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4844 4.1531 -0.5281 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1841 6.2753 -0.4344 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8352 5.1206 1.6511 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0982 3.9837 2.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1510 3.5195 3.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4124 2.3922 4.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6197 1.7318 3.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5670 2.1943 3.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3100 3.3179 2.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8410 -2.9827 4.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0107 -2.4022 6.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6082 -3.3975 5.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1841 -1.0633 6.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3440 -0.8039 7.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1986 0.3799 5.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9284 -2.4290 3.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8796 -1.6270 0.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9085 1.4097 1.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8758 0.6088 4.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3436 0.0765 -0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0779 1.3534 -0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0832 0.4888 -1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7165 -2.5658 -3.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2844 -1.6863 -1.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2141 -3.6662 -3.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8174 -2.6925 -4.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0698 -2.7802 -4.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4100 0.0933 -3.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2266 -1.4682 -3.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7223 -0.9804 -1.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4283 2.3554 -0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8505 0.8701 -0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9458 2.1533 0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7385 5.7980 -0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6380 4.5245 -0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8664 5.9997 2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2097 4.0373 3.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6748 2.0284 4.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8231 0.8527 4.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5087 1.6760 2.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0503 3.6787 1.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 10 47 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 48 1 0 0 0 0 13 14 1 0 0 0 0 13 49 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 21 1 0 0 0 0 20 58 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 59 1 0 0 0 0 23 24 1 0 0 0 0 23 60 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 61 1 0 0 0 0 26 62 1 0 0 0 0 27 28 2 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 30 63 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 64 1 0 0 0 0 33 34 1 0 0 0 0 33 65 1 0 0 0 0 34 35 2 0 0 0 0 34 66 1 0 0 0 0 35 36 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 M END > ZINC01569098 $$$$ ZINC01583194 -OEChem-08230709453D 66 69 0 0 0 0 0 0 0999 V2000 -0.6931 -7.8221 -0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7217 -7.4782 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3799 -6.6395 -1.0979 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1532 -7.2594 -2.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6080 -7.4233 -1.7323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2702 -5.2494 -1.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8951 -4.4546 -1.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7878 -3.0818 -1.9138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0520 -2.4907 -0.8875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4312 -3.2896 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 -4.6622 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9351 -1.0143 -0.8129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0753 -0.2181 -0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9600 1.1614 -0.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7097 1.7502 -0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4245 0.9655 -0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3212 -0.4159 -0.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4703 -1.2091 -0.5891 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8859 -0.6835 -1.2688 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8186 -1.7477 -1.1388 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1319 0.6135 -0.7430 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5914 -0.4800 -2.9941 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1512 0.7365 -3.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9151 0.8946 -4.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1296 -0.1605 -5.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5753 -1.3752 -5.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8059 -1.5350 -3.8611 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1053 1.9631 -0.8941 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1126 3.3068 -1.8618 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9337 4.0371 -1.5516 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4106 3.8755 -1.7574 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9382 2.7520 -3.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0525 2.3606 -4.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9150 1.9203 -5.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6647 1.8816 -6.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5511 2.2784 -5.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6879 2.7133 -4.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2638 -6.9036 -0.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6406 -8.3616 -1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1828 -8.4461 0.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2924 -8.3967 0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6692 -6.9387 0.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7322 -8.2374 -2.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1131 -6.6259 -3.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6481 -8.0568 -0.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1834 -7.8845 -2.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0290 -6.4453 -1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4649 -4.9129 -2.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2735 -2.4647 -2.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1355 -2.8337 0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0521 -5.2817 0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0474 -0.6746 -1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6246 2.8255 -0.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3941 1.4286 -0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4382 -2.0673 -0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9879 1.5621 -2.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5666 1.8435 -5.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 -0.0359 -6.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7429 -2.1995 -5.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1541 -2.4841 -3.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8945 1.7314 -0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0299 2.3951 -3.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7850 1.6101 -6.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5578 1.5412 -7.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5743 2.2481 -5.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8179 3.0232 -3.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 8 49 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 50 1 0 0 0 0 11 51 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 15 16 2 0 0 0 0 15 53 1 0 0 0 0 16 17 1 0 0 0 0 16 54 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 55 1 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 25 26 2 0 0 0 0 25 58 1 0 0 0 0 26 27 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 28 29 1 0 0 0 0 28 61 1 0 0 0 0 29 30 2 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 62 1 0 0 0 0 34 35 1 0 0 0 0 34 63 1 0 0 0 0 35 36 2 0 0 0 0 35 64 1 0 0 0 0 36 37 1 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 M END > ZINC01583194 $$$$ ZINC01620090 -OEChem-08230709453D 71 77 0 1 0 0 0 0 0999 V2000 2.8069 10.5970 -2.6588 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8957 10.0392 -3.6079 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7478 8.6873 -3.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4648 7.9150 -2.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3158 6.5408 -2.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4562 5.9304 -3.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7309 6.6960 -4.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8782 8.0780 -4.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1731 8.8324 -5.3841 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1188 6.0950 -5.3623 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 4.6712 -5.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0974 5.7053 -1.7117 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0629 6.1821 -1.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3317 4.3510 -2.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7786 4.2939 -3.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0672 3.0792 -4.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9061 1.9038 -3.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4466 1.9663 -2.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1482 3.1903 -1.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6293 3.1777 -0.1961 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1747 2.4227 0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7707 4.5186 0.5206 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7416 4.6619 0.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3530 5.6709 -0.4160 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5532 6.6060 0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8618 5.5161 -0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1677 5.8820 -1.4292 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4257 4.9087 0.6062 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5449 4.5919 1.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2119 2.8082 -0.2233 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7486 1.7531 0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6493 0.9722 1.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1909 -0.0662 2.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1682 -0.3355 2.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0681 0.4408 1.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6117 1.4826 0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6184 -1.3612 2.9111 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2850 -2.0288 3.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 -3.3379 3.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5482 -4.0125 4.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1241 -3.3883 5.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 -2.0856 5.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8648 -1.4046 4.7709 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2632 0.8483 -4.2822 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0255 1.4160 -5.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5181 2.7593 -5.4716 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 10.1923 -2.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8301 11.6809 -2.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4814 10.3430 -1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1408 8.3878 -2.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3459 4.8560 -3.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6260 8.9756 -6.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7578 4.2281 -5.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5653 4.3783 -4.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9291 4.3212 -6.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9017 5.2070 -4.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3179 1.0551 -1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3861 3.6317 1.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6876 5.3806 2.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5953 3.2924 -0.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7076 1.1792 1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8909 -0.6712 2.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1260 0.2306 1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3124 2.0871 0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1720 -3.8275 2.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8166 -5.0299 3.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8419 -3.9191 5.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2346 -1.6003 6.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5988 -0.3872 5.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0877 1.4263 -5.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 0.8631 -6.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 1 49 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 50 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 51 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 52 1 0 0 0 0 10 11 1 0 0 0 0 11 53 1 0 0 0 0 11 54 1 0 0 0 0 11 55 1 0 0 0 0 12 13 1 0 0 0 0 12 24 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 56 1 0 0 0 0 16 46 1 0 0 0 0 16 17 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 57 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 30 1 0 0 0 0 22 23 1 0 0 0 0 22 29 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 34 35 2 0 0 0 0 34 37 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 37 38 1 0 0 0 0 38 43 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 65 1 0 0 0 0 40 41 1 0 0 0 0 40 66 1 0 0 0 0 41 42 2 0 0 0 0 41 67 1 0 0 0 0 42 43 1 0 0 0 0 42 68 1 0 0 0 0 43 69 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 70 1 0 0 0 0 45 71 1 0 0 0 0 M END > ZINC01620090 $$$$ ZINC01648936 -OEChem-08230709453D 60 63 0 0 0 0 0 0 0999 V2000 1.5906 4.1633 -6.9608 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3130 4.6629 -5.5664 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0094 4.8436 -5.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2452 5.3018 -3.8646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8038 5.5786 -3.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1076 5.4025 -3.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3621 4.9401 -4.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4793 6.1627 -1.3775 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8064 6.7670 -1.4110 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6410 6.8661 -0.9594 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3523 4.8338 -0.3976 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4346 3.9551 -0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7325 4.4330 -0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8004 3.5626 -0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5783 2.2151 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2877 1.7290 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2094 2.5952 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4373 1.9793 0.0751 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1935 -0.0315 0.3907 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0250 -0.1660 2.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.9723 2.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1723 0.8635 4.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3670 -0.3764 4.8766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3918 -1.5161 4.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2168 -1.4184 2.7214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2366 -2.5713 1.9269 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3962 -3.9875 2.5068 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3626 -4.9172 1.4327 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2421 -4.2379 3.7514 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0961 -3.6911 2.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4729 -3.2537 4.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8061 -3.0170 4.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7635 -3.2269 3.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3872 -3.6688 2.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0536 -3.9013 1.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2174 -2.9733 3.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6807 5.0115 -7.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5204 3.5945 -6.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7714 3.5225 -7.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8102 4.6270 -5.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2637 5.4433 -3.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9273 5.6229 -2.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3806 4.7986 -5.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4718 4.6641 0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9103 5.4846 -0.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8110 3.9367 -0.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4159 1.5402 0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1179 0.6759 0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1513 1.9422 2.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1536 1.7497 4.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4998 -0.4554 5.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5434 -2.4827 4.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6210 -2.5403 1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7253 -3.0938 4.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1000 -2.6715 5.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1352 -3.8327 1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7596 -4.2469 0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6724 -3.8859 4.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2997 -2.1833 4.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7317 -2.6675 2.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 43 1 0 0 0 0 8 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 44 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 45 1 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 15 16 2 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 28 2 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 33 34 2 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 56 1 0 0 0 0 35 57 1 0 0 0 0 36 58 1 0 0 0 0 36 59 1 0 0 0 0 36 60 1 0 0 0 0 M END > ZINC01648936 $$$$ ZINC01669626 -OEChem-08230709453D 57 59 0 0 0 0 0 0 0999 V2000 5.1797 6.9115 -4.8352 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8503 6.7364 -3.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5336 5.4221 -2.9414 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0510 5.1068 -1.7377 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7478 5.9082 -1.1470 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7718 3.7899 -1.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3080 3.4611 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0459 2.2353 0.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2470 1.3184 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7160 1.6405 -1.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9698 2.8666 -1.8159 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9836 0.0763 0.5552 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8582 -0.9091 -0.1170 P 0 0 0 0 0 0 0 0 0 0 0 0 4.3602 -1.3255 -1.8627 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2510 -0.0681 -0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8222 0.5796 -1.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5976 1.2209 -1.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1980 1.2145 -0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2306 0.5664 0.9828 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4554 -0.0745 0.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7439 -2.2885 0.7627 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -3.2703 0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0176 -3.0854 -0.7162 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1176 -4.0540 -1.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0078 -5.2240 -0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8207 -5.4041 0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7223 -4.4339 1.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0379 -6.2650 -0.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0561 -7.2812 -0.0459 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7446 -6.0898 -1.7886 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6768 -7.1564 -2.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4725 -6.7807 -3.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5442 6.1461 -5.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0997 6.8151 -4.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4174 7.8981 -5.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4858 7.5018 -2.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9304 6.8327 -3.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9275 4.1720 0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4593 1.9809 1.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1000 0.9255 -1.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5539 3.1175 -2.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4655 -0.2075 1.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4439 0.5849 -2.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2627 1.7272 -2.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1526 1.7196 -0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3909 0.5617 1.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7906 -0.5802 1.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3146 -2.4192 1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 -2.1799 -1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4916 -3.9120 -1.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7387 -6.3066 1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3506 -4.5726 2.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1250 -8.0784 -2.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3614 -7.3027 -1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0242 -5.8587 -3.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7879 -6.6344 -4.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1722 -7.5814 -3.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 2 36 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 12 1 0 0 0 0 10 11 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 42 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 18 19 2 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 M END > ZINC01669626 $$$$ ZINC01742948 -OEChem-08230709453D 65 68 0 0 0 0 0 0 0999 V2000 8.2715 -0.0947 -1.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7939 0.2959 -0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3768 1.6598 0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2615 -0.7541 0.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2889 0.3716 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5399 -0.7497 -0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1618 -0.6871 -0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5233 0.5110 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2849 1.6400 0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6623 1.5623 0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0471 0.5854 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2144 -0.4298 -0.0118 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0158 1.3104 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2850 1.7328 -0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7467 3.0579 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4491 3.5503 -1.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8982 4.8560 -1.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6572 5.6724 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9607 5.1789 1.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5062 3.8750 1.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1041 6.9564 0.0077 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8139 7.3981 -1.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4481 2.3365 0.0219 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7417 1.0704 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0944 1.7344 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1760 2.9445 0.0393 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2137 0.9836 0.0347 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4713 1.6009 0.0444 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6309 0.8230 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5410 -0.5112 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9543 1.4726 0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1571 0.8356 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1467 1.8377 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5076 3.0244 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1837 2.8003 0.0706 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9384 0.6534 -2.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3601 -0.1495 -1.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8562 -1.0663 -1.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0366 1.9381 1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4654 1.6050 0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0437 2.4079 -0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8462 -1.7257 0.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3500 -0.8089 0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9212 -0.4758 1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0352 -1.6761 -0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5783 -1.5629 -0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7970 2.5712 0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2527 2.4339 0.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6406 2.9135 -1.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4411 5.2404 -1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7736 5.8147 1.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9640 3.4909 1.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1134 8.4378 -1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7003 6.7797 -1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1693 7.3137 -2.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6466 0.4536 -0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6373 0.4446 0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1485 0.0158 0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5365 2.5687 0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4379 -1.1129 0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5716 -0.9871 0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3209 -0.2319 0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2158 1.6843 0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9818 3.9947 0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 47 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 48 1 0 0 0 0 10 49 1 0 0 0 0 11 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 24 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 50 1 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 36 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 63 1 0 0 0 0 34 35 2 0 0 0 0 34 64 1 0 0 0 0 35 36 1 0 0 0 0 35 65 1 0 0 0 0 M END > ZINC01742948 $$$$ ZINC01745942 -OEChem-08230709453D 64 67 0 1 0 0 0 0 0999 V2000 4.9940 4.0401 -0.8305 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6017 3.4840 -0.6771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8227 3.2529 -1.7953 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5456 2.7428 -1.6546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0480 2.4630 -0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8253 2.6986 0.7229 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1039 3.2047 0.5819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5798 1.8128 -0.2162 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2588 2.0752 -1.4366 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0641 2.2709 1.0387 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4393 0.1671 -0.0972 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.2526 -0.4592 1.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6094 -0.9013 1.7659 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4143 -1.5554 3.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7507 -1.9908 3.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2457 -3.2521 3.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4240 -3.6046 3.9026 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1297 -2.7655 4.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6907 -1.5480 4.9274 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5142 -1.1305 4.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0545 0.1425 4.7710 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8727 1.0339 5.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2482 1.0143 5.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0540 1.8930 5.9755 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4920 2.7989 6.8564 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1225 2.8245 7.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3114 1.9450 6.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3564 -3.1714 5.1424 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4542 -4.2167 2.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4988 -0.6239 -1.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9113 -1.9475 -1.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9736 -2.7254 -2.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6159 -2.1911 -3.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1997 -0.8753 -3.6129 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1402 -0.0903 -2.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9552 5.1291 -0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6213 3.6789 -0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4123 3.7145 -1.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2116 3.4712 -2.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9368 2.5626 -2.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4349 2.4842 1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7127 3.3849 1.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3987 -1.3273 1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2017 0.2579 1.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2607 -0.0332 1.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0636 -1.6184 1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7630 -2.4235 3.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9601 -0.8383 3.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1652 0.4147 4.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6873 0.3101 4.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1239 1.8758 5.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1240 3.4880 7.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6868 3.5330 7.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2419 1.9658 6.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6896 -4.0605 4.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8830 -2.5669 5.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8019 -4.8103 3.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1374 -4.8768 2.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8507 -3.6605 1.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1867 -2.3667 -0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2982 -3.7534 -2.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6619 -2.8027 -4.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0786 -0.4610 -4.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1852 0.9371 -2.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 40 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 41 1 0 0 0 0 7 42 1 0 0 0 0 8 9 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 30 1 0 0 0 0 12 13 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 29 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 28 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 25 26 2 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 33 34 2 0 0 0 0 33 62 1 0 0 0 0 34 35 1 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 M END > ZINC01745942 $$$$ ZINC01755985 -OEChem-08230709453D 63 66 0 0 0 0 0 0 0999 V2000 4.2374 8.8565 -0.9648 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8160 7.3973 -1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1058 6.9558 0.0086 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6581 5.6721 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9611 5.1787 1.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5062 3.8750 1.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7467 3.0579 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4492 3.5503 -1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8987 4.8558 -1.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2850 1.7328 -0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0471 0.5854 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2144 -0.4298 -0.0118 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0158 1.3104 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4481 2.3365 0.0219 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7417 1.0704 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0944 1.7344 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1760 2.9445 0.0392 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2137 0.9836 0.0346 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4713 1.6009 0.0443 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6300 0.8237 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5403 -0.5071 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9592 1.4761 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0547 2.8677 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2940 3.4719 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4461 2.6968 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3546 1.3113 0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1186 0.7005 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6656 3.2954 0.0846 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.6869 4.7243 0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5233 0.5110 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2852 1.6400 0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6626 1.5624 0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2888 0.3718 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5395 -0.7496 -0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1614 -0.6870 -0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3513 9.4754 -0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8819 8.9402 -0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7791 9.1933 -1.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7021 6.7784 -1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1715 7.3136 -2.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7740 5.8145 1.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9636 3.4910 1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6404 2.9135 -1.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 5.2402 -1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6466 0.4536 -0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6373 0.4446 0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1485 0.0158 0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5365 2.5687 0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4372 -1.1088 0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5708 -0.9830 0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1590 3.4711 0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3687 4.5493 0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2526 0.7114 0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0481 -0.3772 0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1743 5.0907 0.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1829 5.0997 -0.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7199 5.0722 0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7976 2.5711 0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2533 2.4341 0.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3674 0.3174 -0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0345 -1.6759 -0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5777 -1.5631 -0.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 45 1 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 35 2 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 M END > ZINC01755985 $$$$ ZINC01761808 -OEChem-08230709453D 71 73 0 0 0 0 0 0 0999 V2000 13.7152 9.2622 -0.9056 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0855 9.0677 -2.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1594 8.6146 -3.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4787 10.3897 -2.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9885 8.0045 -2.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7877 8.5702 -1.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0224 9.5396 -2.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2765 9.3118 -0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8772 7.4422 -1.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7187 7.7126 -0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8824 6.6803 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2057 5.3715 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3715 5.1024 -0.9751 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2014 6.1387 -1.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3845 4.3543 0.0984 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7805 3.0324 -0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7400 2.0287 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4989 2.2542 -0.4435 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4606 1.4409 -0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2278 1.6052 -0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1730 0.7795 -0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3469 -0.2153 0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5798 -0.3751 1.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6354 0.4473 0.8402 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2787 -1.0524 0.9049 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4770 -2.6964 0.8877 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6382 -2.9735 1.6586 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2089 -3.2616 1.1905 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8514 -3.1587 -0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8272 -3.3812 -1.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1173 -3.7381 -2.9751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4394 -3.8847 -3.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4657 -3.6661 -2.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1687 -3.3038 -1.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7362 -4.2508 -4.6902 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8678 8.2906 -0.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6743 9.7691 -1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0521 9.8654 -0.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7108 8.4760 -4.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9408 9.3720 -3.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5916 7.6728 -2.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1095 10.9493 -1.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2406 10.9751 -3.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6538 10.1864 -3.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3711 7.1288 -1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6800 7.7196 -3.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9563 9.4737 -2.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3683 10.5569 -2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1975 9.2788 -3.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0739 8.7394 0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6546 10.2932 -0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4494 9.4311 0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4673 8.7316 -0.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9774 6.8920 0.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6276 4.0839 -1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1065 5.9302 -1.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7489 2.8046 0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8555 2.9669 -1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6004 2.1553 1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0849 1.0152 0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0927 2.3789 -1.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2133 0.9071 -0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7146 -1.1454 1.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5958 0.3198 1.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4210 -0.6699 1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2006 -3.2716 -1.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3170 -3.9074 -3.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4946 -3.7796 -2.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9661 -3.1333 -0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6598 -4.3525 -4.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0187 -4.4032 -5.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 6 1 0 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 47 1 0 0 0 0 7 48 1 0 0 0 0 7 49 1 0 0 0 0 8 50 1 0 0 0 0 8 51 1 0 0 0 0 8 52 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 53 1 0 0 0 0 11 12 1 0 0 0 0 11 54 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 55 1 0 0 0 0 14 56 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 17 18 1 0 0 0 0 17 59 1 0 0 0 0 17 60 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 61 1 0 0 0 0 21 22 1 0 0 0 0 21 62 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 63 1 0 0 0 0 24 64 1 0 0 0 0 25 26 1 0 0 0 0 25 65 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 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 66 1 0 0 0 0 31 32 1 0 0 0 0 31 67 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 68 1 0 0 0 0 34 69 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 M END > ZINC01761808 $$$$ ZINC01772902 -OEChem-08230709453D 63 67 0 0 0 0 0 0 0999 V2000 -11.4076 -0.9402 -5.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1844 -1.6578 -4.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0708 -2.9535 -5.1818 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0282 -3.7276 -4.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1377 -3.2499 -3.8347 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0678 -4.0482 -3.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9005 -5.3234 -3.9675 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7960 -5.7950 -4.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8581 -5.0021 -5.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7347 -5.4698 -6.2416 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1147 -3.5439 -2.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1215 -4.2867 -2.0337 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2156 -3.8075 -1.0785 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0814 -3.1089 -1.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4004 -2.7831 -0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1967 -3.3254 0.9139 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3522 -3.9732 0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2559 -4.5582 1.0432 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1138 -4.5558 2.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0759 -5.1782 3.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9229 -5.1717 4.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8234 -4.5546 5.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8728 -3.9422 4.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9959 -3.9284 2.9792 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0663 -3.3292 2.2252 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1818 -2.0645 -0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1203 -2.6612 -0.1131 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1986 -0.7213 0.0092 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.0047 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1347 -0.5447 0.6067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3191 0.1651 0.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3790 1.4123 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2538 1.9529 -0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0659 1.2480 -0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3235 3.3124 -1.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6736 2.1838 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6685 -2.7766 -2.6328 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.2954 -0.8381 -6.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3046 -1.5196 -4.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4943 0.0481 -4.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2966 -1.7599 -3.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2874 -1.0784 -4.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2686 -2.2622 -3.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0721 -5.9410 -3.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6678 -6.7823 -5.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4870 -5.2673 -7.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2427 -2.5563 -1.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9338 -5.6600 2.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6644 -5.6513 5.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7250 -4.5624 6.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0263 -3.4678 4.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0437 -0.2515 0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0886 -1.5186 1.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1998 -0.2542 1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8115 1.6687 -1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0788 4.0779 -0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3307 3.4827 -1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6113 3.3599 -2.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2465 1.9317 -0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4596 3.2526 0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2509 1.9251 0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8460 -2.2781 -2.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1989 -3.0400 -3.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 10 46 1 0 0 0 0 11 12 2 0 0 0 0 11 47 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 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 26 1 0 0 0 0 16 25 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 22 23 2 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 33 2 0 0 0 0 32 36 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 34 55 1 0 0 0 0 35 56 1 0 0 0 0 35 57 1 0 0 0 0 35 58 1 0 0 0 0 36 59 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 M END > ZINC01772902 $$$$ ZINC01773553 -OEChem-08230709453D 67 69 0 0 0 0 0 0 0999 V2000 -5.7422 -4.6386 -0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1193 -5.7287 0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8924 -6.4626 1.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2803 -7.4566 1.9722 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9845 -7.6738 1.8188 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2738 -6.9541 0.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8272 -5.9933 0.2377 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9200 -7.2081 0.8276 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0896 -6.6021 -0.4706 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8512 -6.9242 -1.6262 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2632 -7.0073 -0.3125 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1093 -4.8460 -0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0996 -4.1983 0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1122 -2.8219 0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1402 -2.0883 -0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1557 -2.7422 -0.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1341 -4.1184 -0.9046 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1558 -0.6938 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -0.0039 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0604 -0.5958 -0.0215 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0185 1.5028 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4168 2.0326 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3959 3.5624 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7365 4.0572 0.0055 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8962 5.4067 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7854 6.2377 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9505 7.6091 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2213 8.1538 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3298 7.3279 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1702 5.9558 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3984 9.6503 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1565 10.0859 -1.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0260 10.3261 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1925 10.0584 1.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0814 -8.2801 2.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6905 -3.6935 0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2019 -4.5483 -1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7846 -4.8857 -0.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9487 -6.2641 1.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4577 -7.7412 1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6997 -4.7693 0.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6768 -2.3166 1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9590 -2.1749 -1.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9210 -4.6271 -1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9999 -0.2235 0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5500 1.8688 -0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5244 1.8493 0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9483 1.6666 0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9226 1.6862 -0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8644 3.9284 -0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8901 3.9088 0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7926 5.8127 0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0862 8.2564 0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3214 7.7558 0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0364 5.3110 -0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5907 9.7952 -2.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2845 11.1683 -1.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1342 9.6045 -1.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4859 10.0158 0.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1540 11.4085 0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4602 10.0354 -0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1702 9.5769 1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3206 11.1408 1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6524 9.7480 2.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0724 -7.7968 3.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1088 -8.3647 2.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6424 -9.2744 3.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 35 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 40 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 M END > ZINC01773553 $$$$ ZINC01779129 -OEChem-08230709453D 62 64 0 0 0 0 0 0 0999 V2000 -10.6239 -5.7202 1.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4681 -4.7243 0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1477 -5.4874 0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9919 -4.4916 0.7028 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7588 -5.2043 0.5873 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6269 -4.4634 0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3940 -5.0953 0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2432 -4.3485 0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3158 -2.9507 0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5592 -2.3194 0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7045 -3.0754 0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0901 -2.1484 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1628 -0.8003 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0564 -0.0023 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1371 -0.5534 -0.0930 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 1.1551 2.1069 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2097 3.3135 0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3698 4.0627 0.6628 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4727 3.6180 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4199 2.4197 -0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 1.6631 -0.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9488 4.5800 -0.0648 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9229 5.3901 1.1023 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0142 3.6827 -0.3458 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8433 5.6092 -1.3579 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8691 6.5920 -1.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8514 6.5150 -0.5375 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9064 7.4406 -0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9846 8.4929 -1.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0597 8.5396 -2.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9734 7.5845 -2.2539 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1862 9.6652 -3.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7558 7.3491 0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5645 -5.1765 1.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6504 -6.3504 0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4802 -6.3430 1.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4416 -4.0940 1.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6118 -4.1014 0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1742 -6.1177 -0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0040 -6.1103 1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9654 -3.8613 1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1356 -3.8687 -0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3391 -6.1739 0.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2858 -4.8404 0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6201 -1.2411 0.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6647 -2.5893 0.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1313 -2.6373 0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1216 -0.3114 0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8811 1.7826 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3474 3.6634 1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4143 4.9990 1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2832 2.0751 -1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2242 0.7272 -1.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4644 5.5233 -2.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2242 9.2595 -1.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6826 9.3899 -4.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7271 10.5649 -2.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2404 9.8548 -3.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0563 6.7804 -0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0862 6.8488 1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4052 8.3521 0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 12 13 2 0 0 0 0 12 48 1 0 0 0 0 13 14 1 0 0 0 0 13 49 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 2 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 34 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 M END > ZINC01779129 $$$$ ZINC01816572 -OEChem-08230709453D 66 69 0 0 0 0 0 0 0999 V2000 3.6187 -2.6209 -1.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6281 -2.1187 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6156 -0.6538 -0.0360 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8780 0.0896 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3312 0.3406 1.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4021 0.0331 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2041 -0.6756 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 1.3935 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1910 2.1065 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3930 1.4222 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1803 3.4644 0.0089 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3007 2.1150 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3158 3.4134 0.0268 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5371 4.0997 0.0363 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5527 5.4474 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5091 6.0661 0.0422 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8664 6.1857 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5563 7.9689 0.0622 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.2135 8.5676 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1925 7.6968 0.0679 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4880 8.0885 0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5341 7.1611 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8277 7.6011 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1209 8.9588 0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1195 9.8902 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7902 9.4695 0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6740 10.4242 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8713 11.6255 0.0973 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4184 9.9197 0.0816 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3200 10.7892 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7770 11.2230 -1.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6976 12.0843 -1.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1507 12.5066 0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6855 12.0719 1.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7685 11.2145 1.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3512 10.7416 2.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7208 -2.2625 -1.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5006 -2.2472 -2.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6280 -3.7109 -1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5261 -2.4771 0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7462 -2.4924 0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6377 -0.4902 -0.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7346 1.0436 -0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5715 0.9204 1.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4746 -0.6134 1.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2705 0.8937 1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2174 -1.7555 -0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9256 -0.5570 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 1.9681 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1855 3.8532 0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2297 1.5642 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3715 3.6050 0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4391 5.9206 -0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4307 5.9109 0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3209 6.1024 0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6340 6.8827 0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1512 9.2826 0.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3566 10.9438 0.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2009 10.8902 -2.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2772 12.4250 -2.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3039 13.1769 0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2558 12.4028 2.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8540 9.8216 2.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2031 11.5069 3.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4177 10.5542 2.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 8 49 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 50 1 0 0 0 0 12 51 1 0 0 0 0 13 14 2 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 53 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 20 1 0 0 0 0 20 30 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 25 26 2 0 0 0 0 25 58 1 0 0 0 0 26 27 1 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 60 1 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 34 35 2 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 36 37 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 M END > ZINC01816572 $$$$ ZINC01818615 -OEChem-08230709453D 64 67 0 0 0 0 0 0 0999 V2000 -8.9703 -5.7912 -0.9373 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9886 -5.6112 -2.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6133 -6.5469 -3.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6313 -6.3820 -4.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0244 -5.2803 -5.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4024 -4.3387 -4.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3780 -4.5042 -3.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7444 -3.5546 -2.1987 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6364 -2.9260 -2.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2358 -3.1217 -3.7668 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8953 -1.9800 -1.7295 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4632 -1.3007 -2.6034 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8014 -0.2608 -1.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6417 0.4929 -1.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1254 1.3138 -0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8103 1.3455 0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9571 0.5656 0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4054 -0.1935 -0.1654 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6943 0.5933 2.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3219 2.1897 1.7551 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7121 3.3368 1.8619 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4425 1.6913 2.6465 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9058 2.5195 3.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4043 2.3383 4.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9331 3.1617 5.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1560 4.1580 5.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1505 4.3374 5.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6835 3.5215 4.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9072 2.1224 -0.7993 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3212 1.4939 -1.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4533 2.2511 -1.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3752 3.6383 -1.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1560 4.2673 -0.9912 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9805 3.5170 -0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4932 4.3812 -1.4164 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3416 5.8019 -1.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9956 0.4220 -2.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4831 0.3656 -3.8918 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.8467 -5.3105 -0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9838 -6.8548 -0.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0672 -5.3387 -0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0884 -7.4081 -2.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1206 -7.1148 -5.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0408 -5.1539 -6.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9325 -3.4764 -4.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1026 -3.3486 -1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5586 -2.5172 -0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5584 -1.1676 -1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4493 1.3792 2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1773 -0.3697 2.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9896 0.7904 2.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1819 0.7580 2.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0102 1.5573 3.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9532 3.0241 5.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5705 4.7976 6.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7547 5.1167 5.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7039 3.6621 3.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3827 0.4157 -1.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4027 1.7658 -1.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0993 5.3458 -0.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9278 4.0067 -0.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3082 6.2735 -1.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6411 6.1060 -2.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9598 6.1099 -0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 5 6 2 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 29 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 37 38 3 0 0 0 0 M END > ZINC01818615 $$$$ ZINC01818658 -OEChem-08230709453D 59 62 0 0 0 0 0 0 0999 V2000 6.8612 -9.2995 2.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2639 -9.7632 1.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1881 -10.6297 1.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6399 -11.0560 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1660 -10.6162 -1.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2381 -9.7458 -1.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7946 -9.3203 -0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8856 -8.4416 -0.1189 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1454 -8.9355 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3528 -10.1350 -0.1424 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2534 -7.9714 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5861 -8.3808 -0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5796 -7.4410 -0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2750 -6.0858 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9778 -5.6568 -0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9396 -6.5930 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6408 -6.2122 -0.1194 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6693 -7.0912 -0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0072 -6.5066 -0.0906 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3023 -4.7208 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9824 -3.9936 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9442 -4.6212 -0.0608 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9554 -2.6462 -0.0598 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7284 -1.9702 -0.0445 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7024 -0.6725 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4117 0.0387 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 1.4350 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1681 2.0942 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3778 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2099 -0.6824 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2293 -2.0403 -0.0211 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2933 -0.7742 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6483 -1.1449 1.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8139 -0.8068 1.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3609 -8.3871 2.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7305 -10.0742 3.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9243 -9.1017 2.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7746 -10.9743 2.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7988 -11.7334 -0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7352 -10.9504 -2.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6457 -9.3993 -2.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8321 -9.4324 -0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6126 -7.7560 -0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0753 -5.3605 -0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7558 -4.5999 -0.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8599 -4.4413 -0.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8769 -4.4508 0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7856 -2.1444 -0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6267 -0.1138 -0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3011 1.9975 -0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1436 3.1739 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9610 1.9019 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2262 -2.4288 -0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0856 -0.1569 -0.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1811 -1.6802 -0.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9418 -1.6893 2.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0684 -1.0725 2.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5205 -0.2623 1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 40 1 0 0 0 0 5 6 2 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 8 18 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 14 15 2 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 34 35 2 0 0 0 0 34 57 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 M END > ZINC01818658 $$$$ ZINC01823906 -OEChem-08230709453D 63 67 0 0 0 0 0 0 0999 V2000 0.1691 -4.2169 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0538 -2.7032 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2096 -2.0356 0.0617 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1895 -0.6758 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0177 -0.0026 0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0347 1.3946 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1689 2.1044 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3692 1.4259 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3856 0.0385 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5717 -0.6254 0.0545 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3191 2.1180 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3330 3.4158 0.0657 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5538 4.1033 0.0642 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2245 4.4891 -1.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4029 5.1455 -0.7176 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4561 5.1739 0.7535 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2398 4.4884 1.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0075 4.3565 2.4886 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8804 4.8475 3.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6398 4.7110 4.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5323 5.2125 5.6532 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6884 5.8635 5.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9555 6.0149 3.9006 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0559 5.5095 2.9434 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3090 5.6525 1.6367 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3617 5.6860 -1.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2562 6.8373 -1.9948 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3897 4.9256 -2.0379 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3975 5.4904 -2.8263 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6522 6.8542 -2.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6479 7.4086 -3.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3913 6.6075 -4.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1404 5.2497 -4.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1419 4.6897 -3.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8649 3.2106 -3.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9245 8.8883 -3.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7994 4.2596 -2.3415 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7274 -4.5012 -0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7334 -4.5017 0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7946 -4.7261 0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6121 -2.4189 0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6181 -2.4184 -0.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9456 -0.5552 0.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1590 3.1844 0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2988 1.9756 0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9121 -0.8169 -0.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2486 1.5680 0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7488 4.2088 5.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3426 5.1043 6.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3817 6.2526 5.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8553 6.5212 3.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4307 3.9867 -1.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0718 7.4804 -2.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1698 7.0435 -4.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7224 4.6269 -5.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4797 2.6852 -3.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1030 2.8508 -4.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8117 3.0261 -3.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3107 9.4090 -4.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9780 9.0717 -3.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6849 9.2543 -2.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9649 3.7910 -2.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3331 4.5659 -3.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 10 46 1 0 0 0 0 11 12 2 0 0 0 0 11 47 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 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 26 1 0 0 0 0 16 25 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 22 23 2 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 36 1 0 0 0 0 32 33 2 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 34 35 1 0 0 0 0 35 56 1 0 0 0 0 35 57 1 0 0 0 0 35 58 1 0 0 0 0 36 59 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 M END > ZINC01823906 $$$$ ZINC01827824 -OEChem-08230709453D 63 66 0 0 0 0 0 0 0999 V2000 12.3029 12.5756 0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8055 12.8263 1.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0964 12.3708 0.0023 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7452 12.5211 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9953 12.1002 -1.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6229 12.2522 -1.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9936 12.8267 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7451 13.2534 1.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1168 13.0957 1.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5990 12.9814 0.0299 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8922 14.1637 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6173 13.8499 0.0481 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4788 12.5725 0.0426 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6571 11.9897 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9654 10.2550 0.0166 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2655 9.6335 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2814 8.1266 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3380 7.5314 0.0087 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1215 7.4404 0.0290 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1363 6.0395 0.0218 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0646 5.3290 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2263 5.9833 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0490 3.8479 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1650 3.1611 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1766 1.7812 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 -1.2252 1.7512 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2469 3.1362 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3914 1.0534 0.0195 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2944 -0.3723 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4615 15.5278 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8059 15.7269 -0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3296 17.0032 -0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5282 18.0833 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1961 17.8924 0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6584 16.6219 0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8438 12.9231 1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4782 11.5085 0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6534 13.1167 0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6302 13.8934 1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4550 12.2852 2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4850 11.6533 -1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0392 11.9245 -1.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2564 13.7048 1.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7011 13.4239 1.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 9.9958 -0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7562 9.9869 0.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2764 7.9164 0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9814 5.5634 0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2377 7.0633 0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1558 5.4334 0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0956 3.7091 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1173 1.2507 -0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1897 3.6629 0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7527 -0.7044 0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2950 -0.8046 0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7615 -0.6954 -0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4337 14.8841 -0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3685 17.1592 -0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9443 19.0800 0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5760 18.7397 0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6184 16.4743 0.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 45 1 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 27 2 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 35 2 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 M END > ZINC01827824 $$$$ ZINC01837578 -OEChem-08230709453D 59 62 0 0 0 0 0 0 0999 V2000 -0.2016 -8.4368 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1384 -6.9311 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3861 -6.2569 -1.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4457 -4.8771 -1.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0221 -4.1668 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5434 -4.8469 1.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6048 -6.2266 1.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0369 -2.7672 -0.0140 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1348 -2.1441 0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0789 -2.7777 0.9084 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1460 -0.6755 0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2303 0.0582 0.9376 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1885 1.4246 0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0801 2.0874 0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0036 1.3934 -0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0155 -0.0043 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0289 -0.7311 -0.5231 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0156 -2.0411 -0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4184 -2.9072 -1.1211 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4591 -1.5095 -1.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7524 -2.0243 -2.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9511 -3.2188 -2.2613 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6885 -1.1575 -2.6228 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8908 -1.6361 -3.1596 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7923 -0.8014 -3.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0571 -1.3047 -4.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0298 -0.4100 -4.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2109 -0.8876 -5.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4374 -2.2509 -5.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4828 -3.1465 -4.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2883 -2.6840 -4.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3473 -3.5633 -3.8039 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7394 -4.6284 -4.8581 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2969 -5.1271 -3.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4338 -5.7776 -3.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7179 -8.8412 0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0522 -8.7678 0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3160 -8.7904 -1.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7499 -6.8099 -1.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8562 -4.3511 -1.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9040 -4.2974 1.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0136 -6.7560 1.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0966 -0.4489 1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0273 1.9947 1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0684 3.1671 0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8503 1.9219 -0.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6712 -0.8914 -0.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9383 -0.9137 -2.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5296 -0.2024 -2.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6154 0.2621 -3.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8570 0.6542 -4.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9627 -0.1953 -5.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3654 -2.6166 -5.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4373 -3.8109 -2.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4562 -4.8223 -5.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8049 -5.1457 -5.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7592 -4.9482 -2.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9715 -5.9565 -4.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8333 -6.1350 -2.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 40 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 41 1 0 0 0 0 7 42 1 0 0 0 0 8 18 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 14 15 2 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 34 35 2 0 0 0 0 34 57 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 M END > ZINC01837578 $$$$ ZINC01853847 -OEChem-08230709453D 60 63 0 0 0 0 0 0 0999 V2000 -0.7546 -8.9221 1.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2006 -8.2914 -0.0372 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1425 -6.9331 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3839 -6.2568 -1.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4440 -4.8774 -1.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0230 -4.1671 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5448 -4.8447 1.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6092 -6.2239 1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0377 -2.7662 -0.0122 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1362 -2.1432 0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0806 -2.7763 0.9096 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1468 -0.6745 0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2311 0.0598 0.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1891 1.4261 0.8972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0799 2.0881 0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0037 1.3935 -0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0158 -0.0044 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0247 -0.7286 -0.5217 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0136 -2.0385 -0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4180 -2.9025 -1.1182 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4566 -1.5033 -1.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7510 -2.0161 -2.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9517 -3.2103 -2.2573 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6857 -1.1480 -2.6195 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8891 -1.6247 -3.1555 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7893 -0.7886 -3.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0552 -1.2901 -4.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0265 -0.3939 -4.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2087 -0.8697 -5.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4374 -2.2327 -5.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4842 -3.1297 -4.7565 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2887 -2.6690 -4.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3491 -3.5498 -3.7985 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7434 -4.6112 -4.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3012 -5.1085 -3.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4392 -5.7570 -3.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7418 -10.0036 0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1629 -8.6580 1.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7819 -8.5856 1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7471 -6.8095 -1.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8544 -4.3511 -1.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9041 -4.2928 1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0189 -6.7509 1.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0975 -0.4469 1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0280 1.9968 1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0678 3.1678 0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8503 1.9216 -0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6673 -0.8845 -0.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9350 -0.9087 -2.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5252 -0.1931 -2.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6106 0.2745 -3.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8519 0.6700 -4.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9594 -0.1763 -5.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3662 -2.5970 -5.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4391 -3.7968 -2.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4608 -4.8043 -5.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8098 -5.1302 -5.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7628 -4.9301 -2.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8389 -6.1134 -2.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9775 -5.9354 -4.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 41 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 43 1 0 0 0 0 9 19 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 45 1 0 0 0 0 15 16 2 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 31 2 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 33 55 1 0 0 0 0 34 35 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 35 36 2 0 0 0 0 35 58 1 0 0 0 0 36 59 1 0 0 0 0 36 60 1 0 0 0 0 M END > ZINC01853847 $$$$ ZINC01860580 -OEChem-08230709453D 62 65 0 0 0 0 0 0 0999 V2000 -2.3097 -3.7802 5.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3977 -2.9264 4.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8269 -3.7427 3.2375 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -3.1461 2.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5658 -3.8516 1.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4618 -3.2475 0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8536 -1.9306 0.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3453 -1.2268 1.7605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4450 -1.8317 2.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7585 -1.3191 -0.1919 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0702 -0.0235 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4620 0.3720 0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7972 1.6872 0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6857 2.5020 -0.9744 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9971 3.7966 -0.9362 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0070 4.5446 -2.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4928 3.9856 -3.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4965 4.7266 -4.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0271 6.0338 -4.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5470 6.5948 -3.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5365 5.8547 -2.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0372 6.7644 -5.5896 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5446 6.1249 -6.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4767 7.0962 -7.9428 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1474 1.7822 -2.4596 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3584 2.4015 1.7140 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5025 -0.6624 0.3963 N 0 3 0 0 0 0 0 0 0 0 0 0 5.1972 -1.9367 0.2649 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7336 -0.3083 0.7022 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0881 0.9281 -0.0830 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0111 0.9579 -0.9476 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5726 0.1284 -1.9708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5726 0.4504 -2.6682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2943 1.5908 -2.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8780 2.4188 -1.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2848 2.1162 -0.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9289 2.7316 0.3977 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9772 2.0649 0.7313 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1059 -4.2098 4.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7278 -4.5814 5.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7450 -3.1576 5.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6015 -2.4968 4.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9795 -2.1252 3.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2614 -4.8738 1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8587 -3.7964 -0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6520 -0.2060 1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0469 -1.2841 3.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1632 -1.8297 -0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2169 4.2178 -0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8623 2.9708 -3.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8689 4.2916 -5.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1820 7.6112 -3.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1631 6.2913 -1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5800 5.8280 -6.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9446 5.2422 -6.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8637 6.6085 -8.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4413 7.3931 -8.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0767 7.9790 -7.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1284 -0.7629 -2.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9124 -0.1912 -3.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1920 1.8289 -2.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4456 3.3059 -1.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 47 1 0 0 0 0 10 11 1 0 0 0 0 10 48 1 0 0 0 0 11 12 2 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 13 14 2 0 0 0 0 13 26 1 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 15 49 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 50 1 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 30 38 1 0 0 0 0 30 31 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 35 2 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 M CHG 2 27 1 29 -1 M END > ZINC01860580 $$$$ ZINC01886637 -OEChem-08230709453D 69 73 0 0 0 0 0 0 0999 V2000 1.3552 0.5074 -1.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5515 0.7441 -0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2923 2.2424 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5114 2.4791 1.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7667 3.9548 1.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2160 4.7746 0.5083 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4052 6.1152 0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1823 6.9970 -0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0330 8.3508 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8284 8.8522 0.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4187 8.0024 1.7417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2132 6.6287 1.6315 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 5.6738 2.5726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5239 6.0504 3.4892 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5569 4.3597 2.3795 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1329 3.3647 3.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2418 3.2091 4.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3078 2.1895 4.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5148 2.0455 5.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3950 2.9229 6.7075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5521 3.9451 6.6647 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3650 4.0830 5.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2707 2.7693 7.8933 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9684 3.8645 8.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 3.7182 9.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 2.4833 10.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2335 1.3855 9.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4061 1.5160 8.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6760 0.3429 7.9886 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1381 -1.6675 7.6530 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6014 -0.8563 6.7649 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1328 0.3250 6.9494 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0477 10.3387 0.9472 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1781 11.0784 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2819 10.7365 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2480 10.6859 2.3189 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4662 12.0808 2.5395 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7918 0.8780 -2.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3064 1.0356 -1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5399 -0.5600 -1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1149 0.3735 0.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3997 0.2159 -0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2435 2.7706 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2711 2.6130 -0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4626 1.9509 1.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0520 2.1085 2.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8023 6.6186 -1.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4221 9.0313 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0363 8.3981 2.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1218 3.6936 3.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2171 2.4080 2.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2191 1.5075 3.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2469 1.2520 5.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6497 4.6275 7.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0990 4.8744 5.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8721 4.8297 7.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3159 4.5710 9.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5536 2.3789 10.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3427 0.4253 10.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3308 10.8135 -0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0195 12.1535 0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0573 10.7949 0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1552 10.2096 0.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4405 11.8117 0.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1291 10.4717 -0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6095 12.2621 3.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6016 12.6439 2.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3541 12.4004 1.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7022 -0.9113 8.4600 N 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 4 5 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 5 15 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 9 48 1 0 0 0 0 10 11 2 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 49 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 56 1 0 0 0 0 25 26 1 0 0 0 0 25 57 1 0 0 0 0 26 27 2 0 0 0 0 26 58 1 0 0 0 0 27 28 1 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 29 32 2 0 0 0 0 29 69 1 0 0 0 0 30 31 2 0 0 0 0 30 69 1 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 36 37 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 M CHG 1 69 -1 M END > ZINC01886637 $$$$ ZINC01902006 -OEChem-08230709453D 71 76 0 0 0 0 0 0 0999 V2000 -3.2516 -1.9957 3.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9638 -2.4219 3.9135 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9152 -1.5951 3.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1215 -0.4001 2.9859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0544 0.4391 2.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2198 0.0892 3.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4333 -1.1041 3.7961 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3673 -1.9475 4.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5748 -3.1193 4.7235 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8993 -3.3718 5.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3795 1.0077 2.8442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0769 0.5579 1.5863 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0634 -0.2893 1.5431 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4580 -0.4652 0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4510 -1.2392 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6085 -1.2034 -1.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7912 -0.4039 -2.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8051 0.3679 -1.9172 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6300 0.3440 -0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7643 0.9759 0.3300 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7088 1.9253 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4515 1.1704 -0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4707 -0.0407 -0.4481 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6931 1.8410 -0.6169 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8831 1.1373 -0.8436 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9866 1.7838 -1.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2355 1.0452 -1.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4359 1.7388 -1.5611 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6244 1.0252 -1.7856 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6042 -0.3644 -1.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4281 -1.0421 -1.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2429 -0.3529 -1.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4283 -2.5223 -1.4937 N 0 3 0 0 0 0 0 0 0 0 0 0 -6.4629 -3.1343 -1.6900 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3937 -3.1282 -1.2788 O 0 5 0 0 0 0 0 0 0 0 0 0 -7.6049 1.9307 -1.9937 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1250 3.1820 -1.9196 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8054 3.1456 -1.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9232 4.3563 -1.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6600 5.5688 -2.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0798 5.6204 -1.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9061 4.4645 -2.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9965 -2.7448 3.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5050 -1.0461 3.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2355 -1.8713 2.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1158 -0.1244 2.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2165 1.3702 2.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4302 -1.3770 4.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5961 -3.3434 4.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1761 -2.6100 5.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9360 -4.3546 5.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0806 0.9794 3.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0127 2.0256 2.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0925 -1.8650 0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3770 -1.8030 -2.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9287 -0.3863 -3.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1715 0.9880 -2.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0285 2.5134 -0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5134 2.5895 0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6929 2.8109 -0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9863 2.8637 -1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5158 -0.9172 -1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7126 4.5277 -0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9895 4.1995 -2.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1269 6.4814 -1.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7076 5.4784 -3.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0376 5.5322 -0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5454 6.5684 -1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0920 4.6387 -3.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8538 4.3914 -1.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0921 -1.0365 -1.0646 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 46 1 0 0 0 0 5 6 1 0 0 0 0 5 47 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 12 20 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 54 1 0 0 0 0 16 17 1 0 0 0 0 16 55 1 0 0 0 0 17 18 2 0 0 0 0 17 56 1 0 0 0 0 18 19 1 0 0 0 0 18 57 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 60 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 61 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 38 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 36 1 0 0 0 0 30 31 2 0 0 0 0 30 62 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 71 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 36 37 1 0 0 0 0 37 42 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 63 1 0 0 0 0 39 64 1 0 0 0 0 40 41 1 0 0 0 0 40 65 1 0 0 0 0 40 66 1 0 0 0 0 41 42 1 0 0 0 0 41 67 1 0 0 0 0 41 68 1 0 0 0 0 42 69 1 0 0 0 0 42 70 1 0 0 0 0 M CHG 3 33 1 35 -1 71 -1 M END > ZINC01902006 $$$$ ZINC01902669 -OEChem-08230709453D 63 68 0 0 0 0 0 0 0999 V2000 2.4774 1.4555 0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1641 2.1939 0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0283 1.4733 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2511 2.1754 0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2052 3.5791 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0406 4.2139 0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1611 3.5114 0.0910 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1009 5.5681 0.0325 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3234 6.1550 0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7203 6.7372 1.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9645 7.3300 1.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8146 7.3540 0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4163 6.7750 -0.8693 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1710 6.1766 -0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4202 6.9290 -1.7815 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2683 7.9636 -1.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0689 7.8710 0.1737 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4566 4.3739 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6983 3.8996 0.0364 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4998 4.9092 0.0110 N 0 5 0 0 0 0 0 0 0 0 0 0 -3.8094 5.9955 -0.0100 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5548 5.6991 0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5437 1.4550 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8949 0.6463 -0.9819 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0978 -0.0266 -0.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9642 0.1070 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6205 0.9150 1.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4171 1.5872 1.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1510 -0.5539 0.1029 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4413 -1.3678 -1.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0120 -0.0022 0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7409 -0.6791 -0.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7576 -2.1855 -0.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6560 -2.6963 -1.9824 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6568 -4.0455 -2.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5549 -4.6023 -3.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5629 -5.9797 -3.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6614 -6.7553 -2.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7534 -6.1341 -1.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7491 -4.8179 -1.0566 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8022 1.2519 -0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2264 2.0657 0.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3536 0.5147 0.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0577 6.7234 2.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2730 7.7787 2.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8602 5.7267 -1.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9565 8.9413 -1.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3110 7.7726 -1.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2234 0.5452 -1.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3684 -0.6558 -1.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2970 1.0171 2.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1506 2.2156 2.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4519 -0.7480 -1.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6770 -2.1384 -1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4164 -1.8377 -0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6129 -0.5310 0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3418 -0.1503 -1.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6894 -2.5275 -0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0848 -2.5435 -0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4752 -3.9687 -4.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4897 -6.4408 -4.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6657 -7.8331 -2.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8303 -6.7329 -0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 23 1 0 0 0 0 5 6 2 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 12 17 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 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 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 32 2 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 60 1 0 0 0 0 37 38 1 0 0 0 0 37 61 1 0 0 0 0 38 39 2 0 0 0 0 38 62 1 0 0 0 0 39 40 1 0 0 0 0 39 63 1 0 0 0 0 M CHG 1 20 -1 M END > ZINC01902669 $$$$ ZINC01936959 -OEChem-08230709453D 62 65 0 0 0 0 0 0 0999 V2000 -9.7110 -3.5130 0.9577 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4386 -4.9951 0.9373 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4857 -5.8919 1.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2359 -7.2511 1.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9390 -7.7140 0.8989 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8926 -6.8175 0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1420 -5.4578 0.8147 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0006 -4.4802 0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7696 -5.1966 0.5862 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6348 -4.4586 0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7078 -3.0720 0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5605 -2.3181 0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3172 -2.9500 0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2451 -4.3478 0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3998 -5.0957 0.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3331 -6.4540 0.3578 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0353 -7.0397 0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0912 -2.1481 0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1635 -0.7999 0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0560 -0.0023 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1365 -0.5537 -0.0931 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 1.1553 2.1065 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2104 3.3130 0.6781 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3709 4.0616 0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4738 3.6164 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4204 2.4184 -0.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2648 1.6624 -0.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9502 4.5778 -0.0638 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9248 5.3876 1.1036 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0153 3.6803 -0.3454 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8449 5.6076 -1.3564 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8695 6.5922 -1.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9409 6.8612 -0.4826 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0832 7.8483 -0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1680 8.5787 -1.7996 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5514 7.7832 -2.6034 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.8748 -3.1596 -0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5988 -3.3150 1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8564 -2.9925 1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4989 -5.5303 1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0540 -7.9517 1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7438 -8.7761 0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8799 -7.1790 0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9724 -3.8501 1.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1423 -3.8569 -0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6668 -2.5833 0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6204 -1.2397 0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2884 -4.8401 0.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1243 -8.1260 0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5805 -6.7232 -0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4113 -6.7165 1.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1325 -2.6373 0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1221 -0.3107 0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8810 1.7828 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3479 3.6635 1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4157 4.9979 1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2836 2.0735 -1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2239 0.7267 -1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4657 5.5218 -2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3281 8.0656 0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5654 9.4119 -2.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 47 1 0 0 0 0 12 13 1 0 0 0 0 12 48 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 19 2 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 19 54 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 56 1 0 0 0 0 25 26 1 0 0 0 0 25 57 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 29 30 2 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 33 37 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 M END > ZINC01936959 $$$$ ZINC01967440 -OEChem-08230709453D 60 63 0 0 0 0 0 0 0999 V2000 -3.5111 -1.7838 -2.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0008 -2.2142 -1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3435 -1.1367 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8332 -1.5672 1.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1707 -0.5059 2.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2765 0.5186 2.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5851 1.4955 3.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7901 1.4421 4.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6837 0.4091 3.9291 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3716 -0.5618 2.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1035 2.4282 5.1236 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3145 3.4690 5.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2232 3.7050 4.9635 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9950 4.2755 6.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1870 3.6600 6.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2403 2.4763 5.8403 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1548 1.6797 5.7754 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4217 4.1783 7.8675 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.4714 2.8798 9.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5570 1.8350 8.9873 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5957 0.8221 9.9247 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5493 0.8405 10.9264 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4644 1.8753 10.9961 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4286 2.8946 10.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5151 5.4376 7.0720 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1138 6.1325 6.5280 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8848 7.2751 7.3411 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1628 5.0841 6.4021 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4257 6.7277 4.8992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9526 6.0256 3.8058 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2002 6.4864 2.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9155 7.6625 2.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3844 8.3682 3.4421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1382 7.8989 4.7173 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1632 8.1341 1.0501 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2670 -2.5514 -3.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5921 -1.6490 -2.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0379 -0.8442 -2.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9198 -2.3490 -1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4740 -3.1537 -0.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4244 -1.0020 -0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8703 -0.1972 -0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3064 -2.5067 1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7522 -1.7019 1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3374 0.5572 2.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8880 2.2977 3.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6216 0.3647 4.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0661 -1.3657 2.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8149 1.8176 8.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8833 0.0120 9.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5798 0.0446 11.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2080 1.8859 11.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1437 3.7021 10.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0017 5.8397 7.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3924 5.1138 3.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8342 5.9353 1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9406 9.2832 3.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5028 8.4469 5.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6631 8.9553 0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8352 7.6404 0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 46 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 47 1 0 0 0 0 10 48 1 0 0 0 0 11 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 23 2 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 54 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 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 M END > ZINC01967440 $$$$ ZINC01967441 -OEChem-08230709453D 63 66 0 0 0 0 0 0 0999 V2000 -3.5032 -1.7802 -2.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9935 -2.2110 -1.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3374 -1.1342 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8276 -1.5650 1.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1664 -0.5043 2.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2728 0.5206 2.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5825 1.4968 3.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7879 1.4425 4.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6807 0.4091 3.9268 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3676 -0.5612 2.9951 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1024 2.4280 5.1225 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3141 3.4691 5.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2225 3.7057 4.9643 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9956 4.2747 6.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1875 3.6585 6.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2396 2.4752 5.8386 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1539 1.6785 5.7724 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4234 4.1761 7.8652 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.4732 2.8777 9.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5581 1.8335 8.9861 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5972 0.8204 9.9233 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5517 0.8383 10.9242 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4675 1.8726 10.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4313 2.8920 10.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5943 -0.2722 11.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5166 5.4368 7.0727 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1155 6.1327 6.5298 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8875 7.2750 7.3436 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1639 5.0849 6.4038 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4268 6.7287 4.9011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9532 6.0273 3.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2003 6.4887 2.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9158 7.6648 2.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3853 8.3698 3.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1395 7.8998 4.7196 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1630 8.1370 1.0525 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5843 -1.6460 -2.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0304 -0.8403 -2.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2582 -2.5473 -3.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9125 -2.3451 -1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4663 -3.1509 -0.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4184 -1.0000 -0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8645 -0.1942 -0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3005 -2.5049 1.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7466 -1.6991 1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3334 0.5598 2.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8859 2.2993 3.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6189 0.3640 4.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0615 -1.3654 2.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8149 1.8169 8.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8838 0.0112 9.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2115 1.8830 11.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1462 3.6997 10.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2469 -1.0684 11.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5891 -0.6661 12.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9777 0.1148 12.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0039 5.8383 7.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3928 5.1156 3.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8338 5.9381 1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9416 9.2847 3.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5045 8.4474 5.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6630 8.9582 0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8347 7.6438 0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 47 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 48 1 0 0 0 0 10 49 1 0 0 0 0 11 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 27 28 2 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 33 34 2 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 M END > ZINC01967441 $$$$ ZINC01976297 -OEChem-08230709453D 60 63 0 0 0 0 0 0 0999 V2000 6.1598 0.2735 7.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5241 -0.4170 6.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0399 0.4356 4.8884 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3857 -0.2197 3.6397 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0272 0.4054 2.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4416 1.4690 2.5503 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3453 -0.2009 1.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0135 -1.4268 1.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3133 -1.9852 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -1.3403 -1.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2843 -0.1321 -1.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9740 0.4463 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3019 1.6669 0.0552 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9654 1.8106 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1541 0.9064 0.0812 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6500 3.2510 0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8453 3.9103 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8948 2.8736 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0923 3.0763 0.0544 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0876 5.6552 0.1537 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7990 5.8958 -1.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0518 4.8409 -2.2019 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5810 4.9870 -3.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8808 6.2613 -3.8618 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6083 7.3421 -3.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 7.1270 -1.8471 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9171 8.7452 -3.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8599 3.7827 -4.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3839 3.8246 0.1759 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5055 3.5010 1.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9444 2.7295 2.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0747 2.4096 3.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2347 2.8510 3.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6772 3.6263 2.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1918 3.9495 1.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9636 4.0633 2.1704 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0781 0.3937 7.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5048 -0.3339 8.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6369 1.2527 7.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0470 -1.3962 6.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6058 -0.5371 6.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5170 1.4148 4.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9582 0.5557 4.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2988 -1.9334 2.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8337 -2.9304 -0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1898 -1.7857 -2.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0048 0.3641 -2.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3175 6.4087 -4.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9315 9.0092 -3.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8317 8.8024 -4.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2115 9.4390 -3.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8331 3.3667 -4.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0877 3.0313 -4.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8609 4.0789 -5.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1114 4.4496 -0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9658 2.3799 2.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4170 1.8096 4.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 2.5953 4.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1521 4.5487 0.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5738 3.4562 1.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 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 44 1 0 0 0 0 9 10 1 0 0 0 0 9 45 1 0 0 0 0 10 11 2 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 11 47 1 0 0 0 0 12 13 1 0 0 0 0 13 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 29 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 24 25 2 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 33 34 2 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 35 59 1 0 0 0 0 36 60 1 0 0 0 0 M END > ZINC01976297 $$$$ ZINC01976330 -OEChem-08230709453D 63 66 0 0 0 0 0 0 0999 V2000 -2.6685 7.5310 -4.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9379 6.0682 -4.8651 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4436 5.3247 -3.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6993 3.9364 -3.9673 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1532 3.1385 -2.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3305 3.5904 -1.8669 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4345 1.7176 -3.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2267 1.1920 -4.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4971 -0.1358 -4.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9689 -0.9559 -3.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1737 -0.4525 -2.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9073 0.8830 -2.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1140 1.3936 -0.9481 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1932 1.4147 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0560 0.9962 -0.0543 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7964 2.0321 1.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0812 2.3511 0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2633 1.9373 -0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2814 2.0631 -1.1614 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2840 3.1105 1.9334 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.4524 1.7977 2.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1760 0.6295 1.4973 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0292 -0.3778 1.5773 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2280 -0.1969 2.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4874 1.0393 2.8215 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5892 2.0033 2.7091 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.7772 1.2813 3.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7049 -1.7043 0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1801 2.2422 2.4558 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0081 3.0002 2.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5259 3.6471 1.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3639 4.3911 1.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6850 4.5027 2.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1620 3.8660 3.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3229 3.1134 3.7375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7934 2.4870 4.8490 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8383 5.0878 0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5903 7.9948 -4.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9150 7.5797 -3.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3082 8.0607 -5.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0161 5.6044 -5.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6914 6.0195 -5.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3654 5.7885 -3.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6901 5.3734 -2.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8585 1.8267 -5.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3402 -0.5396 -5.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1780 -1.9955 -3.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5420 -1.0982 -1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9445 -1.0014 2.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5315 1.6509 2.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1205 0.3480 4.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6126 2.0201 4.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9903 -1.6816 -0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6348 -1.8949 1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2550 -2.4960 1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5633 1.8628 3.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0564 3.5652 0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2206 5.0887 2.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6293 3.9558 4.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3443 3.0472 5.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1581 4.4225 -0.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3057 5.9919 0.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6710 5.3527 -0.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 4 5 1 0 0 0 0 5 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 45 1 0 0 0 0 9 10 1 0 0 0 0 9 46 1 0 0 0 0 10 11 2 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 13 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 29 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 24 25 2 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 37 1 0 0 0 0 33 34 2 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 36 60 1 0 0 0 0 37 61 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 M END > ZINC01976330 $$$$ ZINC02001885 -OEChem-08230709453D 71 74 0 0 0 0 0 0 0999 V2000 0.4734 6.5876 -6.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9389 6.8918 -6.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2731 5.9825 -4.9569 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4928 6.1185 -4.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2559 6.9742 -4.8032 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8988 5.2347 -3.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5876 3.9358 -3.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7600 3.4758 -2.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2323 4.3924 -1.2545 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7174 5.4534 -1.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0723 6.6350 -1.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6559 7.2662 -0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0485 8.3673 0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8632 8.8579 -0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2787 8.2371 -1.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8789 7.1297 -1.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8829 8.7208 -1.8184 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4262 8.0349 -2.9482 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2714 9.9469 0.3573 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2252 4.2588 0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9011 3.6941 0.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8127 2.3743 1.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5991 1.8577 1.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5280 2.6579 1.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4406 3.9763 1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 4.4944 0.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4060 2.2068 -1.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6978 1.2565 -0.9908 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3051 0.0734 -0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6159 -0.1819 -1.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3262 0.7586 -1.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7259 1.9492 -2.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6106 0.5049 -2.1172 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2787 1.5134 -2.8779 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2081 -1.3521 -0.6497 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0057 3.2659 -4.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1103 3.4775 -5.1139 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1651 2.4150 -5.2746 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6457 1.7879 -6.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5623 0.8637 -7.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1854 6.7155 -5.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5165 5.5605 -6.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7243 7.2702 -7.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6510 6.7640 -6.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9820 7.9189 -5.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5806 6.8891 0.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4983 8.8517 1.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4266 6.6474 -2.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3504 8.5220 -3.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6342 6.9993 -2.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7086 8.0600 -3.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5598 10.7885 -0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0281 3.5888 0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3746 5.2379 0.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6924 1.7479 1.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5308 0.8276 1.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4770 2.2531 1.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3213 4.6014 1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8422 5.5242 0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6761 1.4507 -0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7581 -0.6584 -0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2754 2.6790 -2.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2931 1.1851 -3.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3164 2.4379 -2.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7364 1.6864 -3.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0913 -2.0639 -1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5413 1.2066 -6.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8827 2.5567 -7.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3253 0.0948 -6.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9231 0.3929 -7.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6667 1.4449 -7.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 10 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 20 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 46 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 24 25 2 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 60 1 0 0 0 0 29 30 1 0 0 0 0 29 61 1 0 0 0 0 30 31 2 0 0 0 0 30 35 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 62 1 0 0 0 0 33 34 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 67 1 0 0 0 0 39 68 1 0 0 0 0 40 69 1 0 0 0 0 40 70 1 0 0 0 0 40 71 1 0 0 0 0 M END > ZINC02001885 $$$$ ZINC02007693 -OEChem-08230709453D 63 66 0 0 0 0 0 0 0999 V2000 -9.0552 -0.8097 7.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5286 -0.8294 7.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0021 -2.1765 8.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9465 0.2954 8.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2424 0.0556 9.8930 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.1168 -0.6301 6.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5028 0.3651 5.9304 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4356 -1.5549 5.3255 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9640 -1.4224 4.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7374 -1.8680 2.9488 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2751 -1.7332 1.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0320 -1.1609 1.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2562 -0.7201 2.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7210 -0.8507 3.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5614 -1.0282 0.1071 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6726 -2.3018 -0.9455 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.0231 -2.7423 -0.9087 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0378 -1.8910 -2.1486 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6975 -3.6116 -0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2860 -4.7807 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5310 -5.8295 0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1843 -5.7115 0.7716 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5422 -4.5175 0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3098 -3.4524 -0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6688 -2.2574 -0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3236 -2.1366 -0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5643 -3.1858 0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1545 -4.3602 0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7783 -3.0348 0.3258 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3229 -1.7486 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8238 -1.7962 0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4194 -1.6050 1.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7959 -1.6539 1.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5772 -1.8831 0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9819 -2.0687 -0.8492 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6052 -2.0254 -0.9658 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4698 -1.6111 7.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3530 -0.9539 8.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4302 0.1500 7.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9146 -2.1906 8.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3000 -2.3207 9.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4168 -2.9779 7.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8654 0.3320 8.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3825 1.2471 8.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9915 -2.3123 5.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7023 -2.3167 3.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8786 -2.0757 0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2897 -0.2748 2.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1178 -0.5079 4.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1700 -0.1902 -0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3537 -4.8986 -0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0221 -6.7481 0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6123 -6.5314 1.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2425 -1.4389 -0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8345 -1.2172 -0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5575 -5.1635 0.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0533 -1.4696 -0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9224 -1.0119 0.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8091 -1.4215 2.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2610 -1.5093 2.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6528 -1.9177 0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5924 -2.2478 -1.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1400 -2.1703 -1.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 11 47 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 50 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 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 22 23 2 0 0 0 0 22 53 1 0 0 0 0 23 28 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 35 2 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 M END > ZINC02007693 $$$$ ZINC02008817 -OEChem-08230709453D 68 71 0 1 0 0 0 0 0999 V2000 3.1882 14.3978 7.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7556 14.2240 6.7375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6927 13.0246 5.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2601 12.8509 5.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1981 11.6695 4.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0720 10.4088 4.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1295 9.3232 3.9984 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0852 9.4991 2.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3622 10.7704 2.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4121 11.8497 2.9932 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0252 8.3356 1.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2399 8.5114 0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1824 7.4259 -0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0877 6.1652 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3068 5.9858 1.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2465 7.0634 2.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1601 4.7839 -1.0926 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4648 5.3000 -2.3810 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9669 3.8037 -0.4542 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3679 4.1522 -1.1849 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9881 3.5587 0.0022 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5436 3.9907 0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4911 3.8449 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7210 5.3286 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9076 6.1985 -0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0839 7.4595 -0.3853 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2360 8.2550 -0.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0133 7.4312 0.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7771 6.0960 1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6639 5.7625 2.7163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7729 6.7378 3.6673 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0002 8.0571 3.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1204 8.4076 1.9742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7569 2.0463 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0211 1.7077 0.0114 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0609 -0.5963 -0.0113 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2926 -0.7753 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2330 15.2523 7.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4967 13.4978 7.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8556 14.5671 6.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4472 15.1240 6.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0883 14.0547 7.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0012 12.1246 6.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3600 13.1939 4.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0483 13.7509 4.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4072 12.6816 6.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2379 10.2736 5.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3401 8.3393 4.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5334 10.9116 1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6226 12.8362 2.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4505 9.4954 -0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3483 7.5611 -1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5214 4.9999 1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4140 6.9216 3.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8522 4.1751 -2.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9662 3.3293 0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9203 3.4912 -0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9175 5.9410 -1.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4867 4.7380 3.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6811 6.4799 4.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0833 8.8168 4.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2969 9.4371 1.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2183 1.6047 0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2013 1.6143 -0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0614 -0.1359 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3504 -1.3978 -0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3334 -1.4074 0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 48 1 0 0 0 0 7 8 1 0 0 0 0 7 49 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 50 1 0 0 0 0 10 51 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 52 1 0 0 0 0 13 14 1 0 0 0 0 13 53 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 54 1 0 0 0 0 16 55 1 0 0 0 0 17 18 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 56 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 34 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 23 58 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 59 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 31 32 2 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 34 35 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 M END > ZINC02008817 $$$$ ZINC02011612 -OEChem-08230709453D 71 74 0 1 0 0 0 0 0999 V2000 -0.3538 12.0955 -3.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6502 11.3538 -3.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7629 10.1059 -2.7748 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6816 10.3912 -1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1152 9.4324 -3.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6852 9.1726 -3.1121 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2577 8.2785 -2.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7664 8.2464 -1.0951 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8293 7.3370 -2.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4141 7.3787 -3.8174 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4138 6.5246 -4.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8784 5.5816 -3.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9116 4.6871 -3.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3399 3.7853 -2.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7722 3.7372 -1.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7660 4.5840 -0.9962 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2970 5.5295 -1.9259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2645 6.4204 -1.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1614 4.5132 0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9274 3.6490 0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3171 4.2313 0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4513 3.4466 0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3436 2.0598 0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0881 1.4743 0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0439 2.2714 0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2696 1.7046 0.6244 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3155 0.2815 0.7467 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5564 1.2151 0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4605 0.0082 0.3405 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7683 1.7834 0.0748 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1129 0.8321 -0.0969 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.2224 1.7131 -0.2067 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8038 -0.1318 -1.0943 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3206 -0.0536 1.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2052 -1.4313 1.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3633 -2.1257 2.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6472 -1.4435 3.7796 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7678 -0.0667 3.7642 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6044 0.6283 2.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7363 2.1295 2.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3617 12.3893 -2.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4974 11.4411 -3.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2736 12.9845 -3.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6423 11.0600 -4.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5015 12.0082 -3.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9170 10.1269 -2.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1965 9.1472 -4.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1955 8.5434 -2.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2793 9.1982 -3.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0633 8.0999 -4.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8527 6.5685 -5.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3640 4.7144 -4.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1347 3.0995 -2.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1334 3.0149 -0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8126 6.3914 -0.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8928 5.5164 0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8854 4.0838 1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4014 5.3037 0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4217 3.9046 0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.4023 0.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3504 -0.0399 0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7384 -0.0270 1.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8927 -0.1739 -0.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8529 2.7496 0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9878 -1.9646 0.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2695 -3.2015 2.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7752 -1.9864 4.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9899 0.4662 4.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7518 2.4017 2.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5219 2.5242 3.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0307 2.5481 1.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 5 48 1 0 0 0 0 6 7 1 0 0 0 0 6 49 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 18 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 50 1 0 0 0 0 11 12 1 0 0 0 0 11 51 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 14 53 1 0 0 0 0 15 16 2 0 0 0 0 15 54 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 55 1 0 0 0 0 19 20 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 58 1 0 0 0 0 22 23 1 0 0 0 0 22 59 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 60 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 64 1 0 0 0 0 31 32 2 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 65 1 0 0 0 0 36 37 1 0 0 0 0 36 66 1 0 0 0 0 37 38 2 0 0 0 0 37 67 1 0 0 0 0 38 39 1 0 0 0 0 38 68 1 0 0 0 0 39 40 1 0 0 0 0 40 69 1 0 0 0 0 40 70 1 0 0 0 0 40 71 1 0 0 0 0 M END > ZINC02011612 $$$$ ZINC02023446 -OEChem-08230709453D 73 76 0 1 0 0 0 0 0999 V2000 0.4167 9.4727 -1.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5439 7.9494 -1.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0904 7.4261 0.2544 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4570 7.7750 1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1003 5.9193 0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1533 5.3191 0.2805 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0610 5.2385 0.1681 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0594 3.8417 0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0001 3.1004 -0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0034 1.7207 -0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0723 1.0697 0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 1.8053 1.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8800 3.1977 1.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8679 1.1111 1.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6904 1.7537 2.6011 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8627 -0.2343 2.0576 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7941 -0.8844 2.8489 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7216 -0.3309 3.5549 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4989 -1.2552 4.2463 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0935 -2.5175 3.9981 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5652 -3.5432 4.4426 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9220 -2.3806 3.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5668 -0.9190 5.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2845 -1.9168 5.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3413 -1.5817 6.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6782 -0.2539 6.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9625 0.7422 6.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 0.4138 5.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4218 7.9088 0.4452 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5761 8.9899 1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8480 9.4372 1.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0021 10.5401 2.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8902 11.1905 2.9009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6216 10.7432 2.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4620 9.6445 1.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0613 12.3893 3.7979 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3902 13.6058 3.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4151 12.1067 5.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5523 12.6725 3.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7260 13.8896 4.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2645 9.7464 -0.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3967 9.9114 -0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0274 9.8455 -1.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2251 7.6756 -1.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4361 7.5106 -1.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8979 5.7167 0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7312 3.6042 -1.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7373 1.1502 -0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0782 -0.0085 0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6117 3.7720 1.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2063 -0.7470 1.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0149 -2.7875 3.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1387 -2.8743 2.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0189 -2.9537 5.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9026 -2.3573 7.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5023 0.0056 7.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2286 1.7782 6.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3498 1.1922 4.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7169 8.9265 1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9920 10.8918 2.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7546 11.2534 2.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4709 9.2958 1.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3280 13.4040 3.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5140 14.4729 3.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8506 13.8071 2.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8932 11.2401 5.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5389 12.9738 5.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3529 11.9049 5.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0304 11.8059 4.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0127 12.8739 3.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2480 14.7563 4.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2657 13.6883 5.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7883 14.0914 5.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 29 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 46 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 47 1 0 0 0 0 10 11 1 0 0 0 0 10 48 1 0 0 0 0 11 12 2 0 0 0 0 11 49 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 50 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 17 22 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 26 27 2 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 33 34 2 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 35 62 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 39 40 1 0 0 0 0 39 69 1 0 0 0 0 39 70 1 0 0 0 0 40 71 1 0 0 0 0 40 72 1 0 0 0 0 40 73 1 0 0 0 0 M END > ZINC02023446 $$$$ ZINC02049614 -OEChem-08230709453D 66 70 0 1 0 0 0 0 0999 V2000 -1.4556 -1.8030 -8.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4964 -0.8691 -7.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0769 -1.5551 -6.1009 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1878 -0.8619 -4.9373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7420 -1.4665 -3.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8532 -0.7598 -2.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4128 0.5491 -2.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8652 1.1557 -3.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7466 0.4515 -4.8662 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5353 1.3177 -1.2779 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8335 0.6149 -0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6471 2.3282 -1.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3483 3.6482 -1.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1138 4.0246 -0.9491 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1023 3.2094 -0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1846 1.8431 -0.9323 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0805 1.1097 -0.7401 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1058 -0.1022 -0.8509 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1636 1.8126 -0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4025 1.3087 -0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5506 2.2143 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7867 1.7229 0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8621 2.5750 0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7245 3.9213 0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4973 4.4186 -0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4147 3.5713 -0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3680 5.7378 -0.5239 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0824 6.1787 -0.9656 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7890 4.7565 0.3390 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6053 3.5088 -0.3776 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4291 4.6868 -1.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9525 1.9204 -1.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6322 1.3292 -0.9515 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4515 2.1836 -2.9966 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7942 1.9123 -3.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7428 1.9718 -2.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0689 1.7080 -2.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4510 1.3746 -3.8327 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5082 1.3094 -4.8423 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1814 1.5772 -4.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0129 -1.2798 -9.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8558 -2.6813 -8.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4692 -2.1133 -8.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0962 0.0092 -7.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4828 -0.5589 -6.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0859 -2.4889 -3.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2843 -1.2301 -1.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5263 2.1797 -3.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3147 0.9244 -5.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5431 0.2419 -0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8968 0.6762 0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8150 2.1950 0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4648 3.9546 -0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3444 5.9839 -0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1170 7.2480 -1.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8054 5.6405 -1.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3259 4.8284 -0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0103 5.6768 -1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8335 4.6422 -2.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2254 4.4928 -0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8793 2.5612 -3.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4444 2.2278 -1.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8076 1.7581 -1.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4880 1.1651 -4.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8100 1.0490 -5.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4456 1.5264 -5.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 46 1 0 0 0 0 6 7 1 0 0 0 0 6 47 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 48 1 0 0 0 0 9 49 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 14 15 2 0 0 0 0 15 30 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 30 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 24 25 2 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 37 63 1 0 0 0 0 38 39 2 0 0 0 0 38 64 1 0 0 0 0 39 40 1 0 0 0 0 39 65 1 0 0 0 0 40 66 1 0 0 0 0 M END > ZINC02049614 $$$$ ZINC02085023 -OEChem-08230709453D 58 60 0 1 0 0 0 0 0999 V2000 -3.9022 -1.8187 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1541 -1.3343 0.0901 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3311 -2.4760 0.2859 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9746 -0.1676 0.8812 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8378 -0.8462 -1.4604 N 0 0 3 0 0 0 0 0 0 0 0 0 -2.0622 0.5482 -1.8497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7714 1.3168 -1.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5245 2.0842 -0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6596 2.7888 -0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5977 2.7267 -1.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3520 1.9599 -2.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1669 1.2542 -2.7455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1394 0.2851 -4.1529 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3591 -1.7600 -2.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1468 -2.4077 -2.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3273 -3.3161 -3.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4049 -3.5807 -4.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6195 -2.9245 -4.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0904 -2.0209 -3.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1025 -4.5501 -5.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -4.7796 -6.2501 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2734 -5.1818 -5.0253 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7554 -6.1027 -5.9646 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8832 -6.7111 -5.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3904 -7.6801 -6.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6560 -7.9496 -7.9038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1367 -8.8523 -8.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3437 -9.5021 -8.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0745 -9.2413 -7.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6043 -8.3363 -6.5249 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8107 -10.3957 -9.5140 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0093 -10.6166 -10.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6817 -11.6313 -11.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9818 -12.6030 -12.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0596 -2.5939 -0.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1795 -2.2016 1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5180 -0.9516 -0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8111 0.9924 -1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4138 0.5855 -2.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2567 2.1328 0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8522 3.3879 0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5227 3.2775 -1.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0848 1.9117 -3.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4204 -2.1999 -1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2657 -3.8216 -2.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1877 -3.1270 -5.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0285 -1.5137 -3.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7824 -4.9988 -4.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 -6.5074 -4.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7152 -7.4481 -8.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5718 -9.0581 -9.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0125 -9.7489 -7.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1728 -8.1347 -5.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0295 -10.9885 -10.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8914 -9.6792 -11.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7407 -11.5574 -11.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9228 -12.6769 -11.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4637 -13.3302 -12.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 9 41 1 0 0 0 0 10 11 2 0 0 0 0 10 42 1 0 0 0 0 11 12 1 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 33 34 2 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 M END > ZINC02085023 $$$$ ZINC02085027 -OEChem-08230709453D 69 71 0 1 0 0 0 0 0999 V2000 8.4214 -2.1866 -3.5622 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7724 -3.4475 -3.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4802 -4.3065 -2.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8849 -5.4631 -1.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5813 -5.7602 -2.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8750 -4.9035 -2.9398 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4689 -3.7448 -3.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8224 -7.2344 -1.5200 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8753 -8.1392 -1.2169 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7826 -7.5542 -2.4342 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0904 -6.8613 -0.0822 N 0 0 3 0 0 0 0 0 0 0 0 0 3.7006 -6.3983 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6731 -4.8915 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7122 -4.2661 -0.0655 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4939 -4.2391 -0.0437 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4684 -2.8383 -0.0364 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2476 -2.1628 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1052 -2.8505 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2206 -0.6819 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 1.3757 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1702 2.0864 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3821 1.4195 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4136 0.0400 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1428 3.5931 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4241 4.0835 1.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5757 4.1293 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4007 4.0962 -1.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7995 -6.9883 1.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6879 -8.1471 1.8722 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3930 -8.2721 3.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2022 -7.2405 3.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3142 -6.0804 2.7489 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6148 -5.9491 1.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7234 -4.8082 0.8282 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5774 -3.7851 1.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9171 -2.3912 -4.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6607 -1.4196 -3.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1559 -1.8370 -2.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4986 -4.0742 -1.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4381 -6.1344 -1.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8581 -5.1378 -3.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9158 -3.0735 -4.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2022 -6.7754 0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1848 -6.7664 -0.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6629 -4.7393 -0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2995 -2.3381 -0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1248 -3.9303 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8398 -2.3276 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9251 -0.5578 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9598 1.9018 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3055 1.9797 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3604 -0.4796 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9528 3.7251 2.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4042 5.1733 1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5967 3.7015 1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0877 3.7800 -0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5558 5.2191 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1044 3.7709 0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6202 3.7142 -1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3808 5.1860 -1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9127 3.7468 -2.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0532 -8.9529 1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3083 -9.1762 3.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7481 -7.3408 4.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9470 -5.2763 3.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5924 -4.1714 1.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5737 -2.9324 0.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2176 -3.4709 2.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 43 1 0 0 0 0 8 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 29 1 0 0 0 0 12 13 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 63 1 0 0 0 0 31 32 1 0 0 0 0 31 64 1 0 0 0 0 32 33 2 0 0 0 0 32 65 1 0 0 0 0 33 34 1 0 0 0 0 33 66 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 M END > ZINC02085027 $$$$ ZINC02086129 -OEChem-08230709453D 63 66 0 0 0 0 0 0 0999 V2000 -2.5588 2.4576 0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5158 1.7705 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4456 2.4385 -1.6103 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5602 1.9496 -2.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2197 0.8552 -2.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1305 0.3541 -3.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2440 0.9672 -4.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4615 2.0584 -4.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4446 2.5506 -3.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2170 3.6240 -4.0823 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0481 4.1912 -5.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9811 5.3635 -5.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7183 5.6819 -4.6358 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9965 6.0580 -6.6998 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9512 7.0640 -6.8997 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1522 7.0307 -6.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0903 8.0266 -6.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8393 9.0521 -7.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6469 9.0891 -7.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6992 8.0971 -7.7994 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5263 8.1317 -8.4864 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3367 9.2207 -9.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9618 -0.8085 -2.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0414 -1.8569 -3.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1868 -2.1114 -4.8677 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1753 -1.3561 -5.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6531 -3.3003 -5.4323 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2877 -3.7230 -6.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7240 -3.7883 -4.6830 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9995 -2.9773 -3.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8807 -3.1405 -2.8241 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4233 -4.9641 -4.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8019 -4.9314 -5.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4902 -6.0951 -5.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8070 -7.2904 -5.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4338 -7.3264 -5.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7393 -6.1667 -5.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0152 -6.2124 -4.9095 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2745 3.4983 0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5326 2.4160 0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6124 1.9481 1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8002 0.7297 -0.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5420 1.8121 0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1283 0.3867 -1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9450 0.5844 -5.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5498 2.5303 -5.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0181 4.5275 -5.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2743 3.4396 -6.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3466 5.8615 -7.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3526 6.2287 -5.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0235 8.0015 -5.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5770 9.8261 -7.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4542 9.8913 -8.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3631 9.1279 -9.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1197 9.2034 -10.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3827 10.1615 -8.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5110 -0.8341 -1.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1029 -0.4614 -4.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3640 -1.6405 -6.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3358 -3.9977 -5.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5629 -6.0708 -5.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3475 -8.1978 -5.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9033 -8.2614 -5.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 23 1 0 0 0 0 7 8 2 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 49 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 19 2 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 24 2 0 0 0 0 23 57 1 0 0 0 0 24 30 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 32 1 0 0 0 0 30 31 2 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 35 36 2 0 0 0 0 35 62 1 0 0 0 0 36 37 1 0 0 0 0 36 63 1 0 0 0 0 37 38 1 0 0 0 0 M END > ZINC02086129 $$$$ ZINC02089746 -OEChem-08230709453D 64 67 0 0 0 0 0 0 0999 V2000 4.2655 0.6702 -2.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0416 0.9176 -1.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3565 0.7101 -0.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5855 2.2574 -1.0886 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2441 2.4675 -1.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3943 1.4303 -1.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0299 1.6408 -1.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4968 2.8810 -1.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3493 3.9279 -0.9121 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7251 3.7164 -0.8497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2132 5.2625 -0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6025 5.4464 -0.6648 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1411 6.6904 -0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2088 7.7537 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6566 9.0412 0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7533 10.0029 0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6102 9.7194 0.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0794 8.4780 0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1773 7.4595 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6075 6.2318 -0.2488 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5991 6.9317 -0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0367 8.0537 -0.2667 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4424 5.9073 -0.6670 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8234 6.1359 -0.7248 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6964 5.0754 -0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2161 3.8440 -1.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1558 5.3170 -1.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6600 6.6034 -0.8378 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0187 6.8262 -0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8872 5.7689 -1.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3881 4.4852 -1.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0299 4.2576 -1.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2652 5.9969 -1.2019 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.1227 5.0605 -0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6992 4.0602 -0.2105 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.6078 5.2563 -0.9151 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0139 1.3679 -3.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6134 -0.3517 -2.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3287 0.8180 -3.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2932 0.2199 -0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1970 0.8864 0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7045 -0.3118 -0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1049 1.4078 -0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8010 0.4572 -1.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6264 0.8318 -1.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5637 3.0411 -1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3850 4.5243 -0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2468 4.6270 -0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7112 9.2719 0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0991 10.9967 0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3062 10.4978 0.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1396 8.2754 0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0931 5.0119 -0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1727 7.0314 -0.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8918 3.0232 -1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1515 3.6678 -1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9859 7.4246 -0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4092 7.8227 -0.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0651 3.6656 -1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6426 3.2601 -1.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6042 6.8291 -1.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8473 5.3431 -1.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1362 4.4019 -0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9142 6.1654 -0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 40 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 8 9 2 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 47 1 0 0 0 0 11 20 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 48 1 0 0 0 0 13 14 1 0 0 0 0 13 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 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 17 18 2 0 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 M END > ZINC02089746 $$$$ ZINC02092986 -OEChem-08230709453D 70 74 0 1 0 0 0 0 0999 V2000 4.6115 -3.8087 2.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5657 -2.6999 2.7415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1672 -3.3194 2.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1332 -2.2237 2.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5179 -1.8070 3.8062 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4461 -0.7794 3.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9903 -0.4145 4.7717 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7798 -0.1937 2.5845 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2060 -0.5616 1.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7641 -1.5797 1.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3619 -1.9633 0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9886 -1.3327 -0.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0324 -0.3307 -0.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5625 0.0550 0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3633 0.3459 -2.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2994 -2.9451 0.1780 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 -4.1346 -0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7800 -4.3162 -0.6570 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9376 -5.2429 -0.4628 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6134 -5.2296 0.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7397 -5.0402 -1.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 -6.1095 -1.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0761 -6.0095 -1.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7351 -7.1812 -1.7200 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6702 -7.3487 -1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8734 -8.0869 -2.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6195 -7.4574 -2.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5379 -8.1474 -2.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7021 -9.4341 -3.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9360 -10.0606 -3.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0188 -9.3955 -2.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2444 -6.5324 -0.5173 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8844 -7.6579 -0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0362 -7.6030 0.2401 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2473 -8.8429 -0.1929 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9981 -10.0132 0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1290 -11.2381 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3536 -11.6458 1.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5527 -12.7667 1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5349 -13.4856 -0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3146 -13.0811 -1.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1115 -11.9573 -1.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4691 -4.3302 3.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5005 -4.5140 2.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6097 -3.3720 2.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7410 -2.1443 1.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6418 -2.0241 3.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0176 -3.9309 3.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0685 -3.9418 1.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 -2.2607 4.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4448 -1.6226 -1.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3068 0.8375 0.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2787 1.2105 -2.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2535 -0.3549 -3.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4016 0.6714 -2.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0709 -5.1028 -2.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2156 -4.0598 -1.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5200 -5.1338 -1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5747 -7.6664 -3.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8651 -9.9674 -3.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0502 -11.0778 -3.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9745 -9.8923 -2.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3249 -6.5762 -0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8776 -10.1264 -0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3109 -9.8924 1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3707 -11.0865 2.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0562 -13.0829 1.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0880 -14.3634 -0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3009 -13.6430 -2.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7207 -11.6413 -1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 2 46 1 0 0 0 0 2 47 1 0 0 0 0 3 4 1 0 0 0 0 3 48 1 0 0 0 0 3 49 1 0 0 0 0 4 10 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 50 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 51 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 32 1 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 27 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 58 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 29 30 2 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 32 33 1 0 0 0 0 32 63 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 37 42 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 66 1 0 0 0 0 39 40 1 0 0 0 0 39 67 1 0 0 0 0 40 41 2 0 0 0 0 40 68 1 0 0 0 0 41 42 1 0 0 0 0 41 69 1 0 0 0 0 42 70 1 0 0 0 0 M END > ZINC02092986 $$$$ ZINC02095637 -OEChem-08230709453D 73 77 0 1 0 0 0 0 0999 V2000 2.3167 6.2078 2.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0108 5.7711 1.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3185 4.7768 0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0125 4.3401 -0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3156 3.3608 -1.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4473 3.7783 -2.7703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7306 2.8422 -3.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8466 3.2301 -4.9350 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8816 1.5355 -3.5190 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7577 1.0541 -2.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4756 1.9327 -1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3516 1.4386 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5056 0.1030 0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7854 -0.7715 -0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9111 -0.2996 -2.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2140 -1.2544 -3.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9358 -2.0975 -0.4574 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1923 -2.5584 -0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1230 -1.7884 -0.3765 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4415 -4.0358 -0.1856 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9503 -4.3904 0.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8790 -4.7830 -1.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0571 -6.2663 -1.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0728 -7.0164 -1.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8960 -8.3199 -1.2775 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5011 -9.0480 -1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7281 -8.4451 -0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1514 -7.1642 -0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0546 -6.9850 0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6697 -8.0564 0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1051 -9.3220 0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0846 -9.5213 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8827 -4.2801 -0.0874 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6006 -4.4127 1.3990 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9781 -4.6699 1.1633 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1531 -3.3037 2.1665 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9434 -5.8553 2.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7589 -5.7820 2.8771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2410 -6.9147 3.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9126 -8.1187 3.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0995 -8.1911 2.6708 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6152 -7.0593 2.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3505 -9.3526 4.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8217 5.3359 2.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9613 6.6826 1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0975 6.9161 2.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5058 6.6430 0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3662 5.2963 2.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8234 3.9049 0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 5.2516 -0.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4924 5.2120 -0.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6321 3.8653 0.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3351 4.8245 -3.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1347 2.1118 0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4095 -0.2783 1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2936 -1.3420 -3.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7937 -2.2333 -2.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7736 -0.8785 -4.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8184 -4.5554 -1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4101 -4.4700 -2.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9070 -6.6456 -2.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4999 -6.0032 0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6024 -7.9172 1.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6032 -10.1589 1.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5163 -10.5098 -0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4164 -4.3642 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2363 -4.8404 2.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3135 -6.8583 4.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6242 -9.1318 2.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5427 -7.1157 1.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6660 -9.3842 5.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2619 -9.3269 3.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7169 -10.2392 3.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 2 3 1 0 0 0 0 2 47 1 0 0 0 0 2 48 1 0 0 0 0 3 4 1 0 0 0 0 3 49 1 0 0 0 0 3 50 1 0 0 0 0 4 5 1 0 0 0 0 4 51 1 0 0 0 0 4 52 1 0 0 0 0 5 11 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 53 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 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 54 1 0 0 0 0 13 14 2 0 0 0 0 13 55 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 33 1 0 0 0 0 22 23 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 28 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 61 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 62 1 0 0 0 0 30 31 2 0 0 0 0 30 63 1 0 0 0 0 31 32 1 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 33 34 1 0 0 0 0 33 66 1 0 0 0 0 34 35 2 0 0 0 0 34 36 2 0 0 0 0 34 37 1 0 0 0 0 37 42 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 67 1 0 0 0 0 39 40 1 0 0 0 0 39 68 1 0 0 0 0 40 41 2 0 0 0 0 40 43 1 0 0 0 0 41 42 1 0 0 0 0 41 69 1 0 0 0 0 42 70 1 0 0 0 0 43 71 1 0 0 0 0 43 72 1 0 0 0 0 43 73 1 0 0 0 0 M END > ZINC02095637 $$$$ ZINC02098756 -OEChem-08230709453D 67 70 0 1 0 0 0 0 0999 V2000 1.1428 3.5931 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1702 2.0864 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 1.3757 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 1.2206 -0.6819 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4136 0.0400 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3821 1.4195 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2475 -2.1628 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1052 -2.8505 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4684 -2.8383 -0.0362 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4939 -4.2391 -0.0435 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6731 -4.8915 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7122 -4.2661 -0.0652 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7005 -6.3983 -0.0661 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8713 -6.7799 0.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -6.9032 -1.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2648 -6.9769 0.6370 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9719 -8.7143 0.6466 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8851 -9.3254 0.2351 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0128 -10.5951 0.3862 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1786 -10.8711 0.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8359 -9.6829 1.0786 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1247 -9.4976 1.5999 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2286 -9.9881 0.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4971 -9.7987 1.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6670 -9.1321 2.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5688 -8.6474 3.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2984 -8.8284 2.8036 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7081 -12.2434 1.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4146 -12.7850 0.0634 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9970 -14.0558 0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9104 -14.8014 1.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4806 -16.0579 1.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1498 -16.5701 0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2413 -15.8239 -0.9105 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6668 -14.5696 -0.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 -17.8050 0.3177 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5834 -18.5180 1.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1460 3.9509 1.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0211 3.9754 -0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2415 3.9429 -0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9598 1.9018 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9251 -0.5578 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3604 -0.4796 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3055 1.9797 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1248 -3.9303 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8398 -2.3277 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2994 -2.3381 -0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6629 -4.7393 -0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6282 -6.5548 -1.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3995 -6.5216 -2.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5900 -7.9930 -1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0961 -10.5134 -0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3567 -10.1762 0.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6595 -8.9894 3.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7046 -8.1271 4.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4410 -8.4493 3.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3953 -12.1757 2.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8781 -12.9006 1.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4787 -12.2628 -0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3938 -14.4006 2.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4094 -16.6397 2.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7623 -16.2237 -1.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7382 -13.9887 -1.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5267 -18.6689 1.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0787 -19.4852 1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0437 -17.9435 2.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 45 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 11 1 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 11 49 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 29 1 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 34 35 2 0 0 0 0 34 37 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 37 38 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 M END > ZINC02098756 $$$$ ZINC02098761 -OEChem-08230709453D 67 70 0 1 0 0 0 0 0999 V2000 -10.7890 -0.1794 -0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3752 0.3422 -0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0544 1.4472 -0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7615 1.9294 -0.9665 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7777 1.3008 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1060 0.1841 0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4035 -0.2857 0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3881 1.8134 -0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0759 2.8781 -0.9541 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4058 1.1823 0.5495 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0915 1.6672 0.5395 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1426 1.0576 1.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4267 0.0892 1.9502 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7288 1.5792 1.2668 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7436 2.6691 1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1466 0.9796 2.7332 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6745 1.8378 2.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9946 2.6642 1.5809 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1867 3.1091 1.7609 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6970 2.5990 2.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7500 1.7741 3.3926 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8610 1.0189 4.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9918 1.6568 5.7951 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0947 0.9105 6.9529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0799 -0.4707 6.8903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9554 -1.1089 5.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8460 -0.3679 4.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0716 2.8715 3.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0119 4.0157 4.3134 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1733 4.4599 4.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3815 3.8131 4.7316 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5283 4.2558 5.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4712 5.3388 6.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2638 5.9822 6.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1171 5.5444 5.8209 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5998 5.7703 6.8499 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8082 5.0612 6.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9089 -0.9204 -0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9988 -0.6404 0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4818 0.6453 -0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8172 1.9332 -1.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5122 2.7921 -1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3473 -0.3096 1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6599 -1.1480 1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8362 3.3666 -1.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0626 3.2519 -0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6330 0.4078 1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8643 2.4417 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 1.4631 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5399 1.4469 -0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0086 2.7356 5.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1920 1.4063 7.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1653 -1.0522 7.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9442 -2.1879 5.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7484 -0.8669 3.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4261 1.9937 3.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7557 3.0953 2.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1673 4.4652 4.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4251 2.9666 4.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4689 3.7557 5.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2203 6.8256 7.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1770 6.0455 5.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0234 5.1188 5.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6298 5.5068 7.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6931 4.0173 6.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 45 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 11 1 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 11 49 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 29 1 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 34 35 2 0 0 0 0 34 37 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 37 38 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 M END > ZINC02098761 $$$$ ZINC02103163 -OEChem-08230709453D 64 69 0 0 0 0 0 0 0999 V2000 2.3214 8.4784 -0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4997 7.8594 -0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7524 8.6486 -0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9852 8.0029 -0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1500 8.7396 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0968 10.1255 -0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8697 10.7718 -0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7019 10.0397 -0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2796 10.8706 -0.2304 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3135 12.0820 0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3489 12.4840 0.9749 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5499 12.9371 0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6391 12.5742 1.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8835 14.0843 1.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4288 14.2875 0.9794 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5516 6.4682 -0.1335 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3662 5.7214 -0.1329 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4164 4.3776 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4900 3.8136 0.0377 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1649 3.5892 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0771 4.2072 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2387 3.4195 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1961 2.1037 -0.0473 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0463 1.4275 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1871 2.1266 -0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3910 1.4138 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3665 0.0507 -0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1574 -0.6416 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0315 0.0204 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5590 4.0922 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6364 5.4819 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8657 6.1069 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0283 5.3572 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9568 3.9673 0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7267 3.3364 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2252 3.4707 0.2092 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0877 4.5351 -0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3409 5.7287 0.0667 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2812 9.5552 -0.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4076 7.9027 -0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0269 6.9264 -0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1048 8.2400 -0.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8312 11.8487 -0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7488 10.5424 -0.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0760 10.5157 -0.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9197 13.0222 -0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2511 12.0983 2.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4836 12.0381 0.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6193 14.4828 0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0659 14.3919 2.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2962 15.1346 0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7088 14.2804 1.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4084 6.0181 -0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5094 6.1716 -0.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1495 5.2847 -0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3340 1.9402 -0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2958 -0.4992 -0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1638 -1.7215 -0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9597 -0.5318 -0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7334 6.0688 -0.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9234 7.1833 -0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6701 2.2598 0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2716 4.4580 -1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0272 4.5218 0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 42 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 9 45 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 12 46 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 15 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 17 1 0 0 0 0 16 53 1 0 0 0 0 17 18 1 0 0 0 0 17 54 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 22 30 1 0 0 0 0 23 24 2 0 0 0 0 24 29 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 29 2 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 33 38 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 35 62 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 M END > ZINC02103163 $$$$ ZINC02147930 -OEChem-08230709453D 67 71 0 1 0 0 0 0 0999 V2000 -12.0811 -6.1594 -1.5339 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9056 -4.8783 -2.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5828 -5.0457 -3.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4143 -4.6026 -2.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5118 -3.7651 -1.6433 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.0268 -3.4825 -0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1217 -4.1478 0.0438 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5451 -2.4616 0.2915 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.0173 -2.1540 1.6231 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.5566 -1.3034 2.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1967 -3.3687 2.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6665 -3.6308 2.7403 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4202 -3.1974 3.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7086 -3.6319 3.6103 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.4363 -3.4447 4.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8184 -4.3745 2.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5453 -4.4015 1.8573 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3527 -5.0956 0.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4056 -5.7374 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6645 -5.7089 0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.8758 -5.0343 1.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5523 -1.8171 1.5172 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9200 -2.1683 0.5494 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9496 -1.1266 2.4985 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6608 -0.7517 2.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3705 0.2148 1.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0663 0.5992 1.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0371 0.0180 1.8506 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6336 0.4173 1.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2813 1.3769 0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9545 1.7139 0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9668 1.1013 1.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2994 0.1399 2.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6358 -0.2066 2.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0449 -1.2172 3.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2052 -1.7704 4.0778 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3412 -1.5326 3.5432 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3252 -0.9570 2.8162 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6453 -1.3344 3.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6644 1.4458 1.1061 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3866 2.4400 0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1435 -6.3558 -1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6260 -6.9951 -2.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5987 -6.0402 -0.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4578 -4.1330 -4.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1278 -5.8813 -4.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6452 -5.2421 -3.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9319 -4.4834 -1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9593 -5.4383 -3.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2894 -3.6899 -3.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2676 -1.9305 -0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7327 -4.2409 2.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7252 -3.1724 3.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0624 -2.5951 4.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3759 -5.1218 0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2569 -6.2708 -0.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.4870 -6.2204 0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.8592 -5.0177 2.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1687 0.6640 0.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8411 1.3494 0.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0428 1.8565 0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6798 2.4597 -0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5284 -0.3355 2.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8801 -2.0840 3.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7344 2.0925 -0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6875 2.6209 0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9010 3.3650 0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 3 47 1 0 0 0 0 4 48 1 0 0 0 0 4 49 1 0 0 0 0 4 50 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 51 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 22 1 0 0 0 0 11 12 1 0 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 12 17 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 54 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 55 1 0 0 0 0 19 20 2 0 0 0 0 19 56 1 0 0 0 0 20 21 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 39 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 27 60 1 0 0 0 0 28 38 2 0 0 0 0 28 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 61 1 0 0 0 0 31 32 1 0 0 0 0 31 62 1 0 0 0 0 32 33 2 0 0 0 0 32 40 1 0 0 0 0 33 34 1 0 0 0 0 33 63 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 64 1 0 0 0 0 40 41 1 0 0 0 0 41 65 1 0 0 0 0 41 66 1 0 0 0 0 41 67 1 0 0 0 0 M END > ZINC02147930 $$$$ ZINC02170048 -OEChem-08230709453D 71 75 0 1 0 0 0 0 0999 V2000 5.3867 2.1587 3.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5639 0.6678 3.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9064 -0.1568 2.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5736 0.1461 1.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8801 0.4813 1.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5515 0.7581 -0.2821 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2106 1.6196 -0.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5402 1.0427 -1.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2398 0.6862 -1.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8223 0.0694 -0.0449 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6196 -0.6491 -0.0373 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3998 0.0311 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2064 -0.6798 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3786 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1695 2.0894 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3774 1.4200 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3370 0.9480 -2.2024 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9553 1.6953 -2.5585 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2846 2.2130 -3.5146 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3703 -0.4423 -0.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7555 -1.6672 -0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5022 -2.7714 -1.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8700 -2.6518 -1.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4888 -1.4188 -1.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7337 -0.3150 -0.8714 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8309 -1.2964 -1.4162 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3978 -0.0007 -1.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6061 -3.7371 -1.7763 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9040 -4.9703 -1.9449 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8760 -6.0517 -2.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1371 -6.2908 -3.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0327 -7.2792 -4.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6589 -8.0358 -3.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3935 -7.8005 -1.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5022 -6.8083 -1.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6547 0.5792 2.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8301 0.8749 2.1212 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0567 0.3248 3.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9178 0.3287 4.8693 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3238 2.3962 3.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8559 2.7434 4.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8541 2.3988 2.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8481 0.0967 2.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0129 -1.2179 2.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 -1.6190 -0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2204 -1.7597 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9261 -0.5561 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9599 1.9046 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1513 3.1692 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3034 1.9757 -0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4062 0.6975 -2.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6306 1.3832 -3.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6895 -1.7617 -0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0194 -3.7271 -1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2110 0.6439 -0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2109 0.3201 -0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4725 -0.0422 -1.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9426 0.7083 -1.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4188 -5.2432 -1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1505 -4.8557 -2.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6445 -5.7026 -4.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2403 -7.4628 -5.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3558 -8.8105 -3.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8827 -8.3916 -0.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2948 -6.6244 -0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5118 0.8965 4.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1826 -0.7255 3.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0518 -0.7324 5.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3880 0.9173 5.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8532 0.5596 4.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 3 44 1 0 0 0 0 3 45 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 37 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 8 9 2 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 46 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 15 16 2 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 20 3 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 24 25 2 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 62 1 0 0 0 0 33 34 1 0 0 0 0 33 63 1 0 0 0 0 34 35 2 0 0 0 0 34 64 1 0 0 0 0 35 36 1 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 67 1 0 0 0 0 39 68 1 0 0 0 0 40 69 1 0 0 0 0 40 70 1 0 0 0 0 40 71 1 0 0 0 0 M END > ZINC02170048 $$$$ ZINC02172055 -OEChem-08230709453D 63 66 0 1 0 0 0 0 0999 V2000 12.8330 13.4908 -1.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4970 13.6255 -2.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4796 12.9410 -1.3697 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2227 12.9636 -1.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9745 13.6292 -3.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6963 13.6507 -3.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6628 13.0087 -2.9482 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9031 12.3381 -1.7636 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1818 12.3169 -1.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4267 11.6427 -0.0243 N 0 0 3 0 0 0 0 0 0 0 0 0 8.6957 10.2026 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3914 9.4478 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3403 10.0534 -0.0101 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3926 8.1001 -0.0303 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1801 7.3984 -0.0210 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1813 6.1004 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9056 5.3622 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9001 3.9712 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6578 3.3162 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5781 1.9123 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3624 1.3036 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1843 2.0578 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2280 3.4336 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4690 4.0898 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5354 5.4267 0.0066 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6822 6.0591 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 7.7950 0.0072 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4123 12.4728 1.4086 S 0 0 0 0 0 0 0 0 0 0 0 0 7.6121 13.6284 1.2004 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1278 11.5222 2.4258 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0545 13.0426 1.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9448 12.2562 2.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2347 12.7010 2.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6310 13.9369 2.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7390 14.7258 1.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4508 14.2785 1.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0950 12.4363 -1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6090 14.0129 -1.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7468 13.9272 -0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5832 13.1891 -3.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2350 14.6800 -2.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7797 14.1314 -3.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5048 14.1699 -4.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6662 13.0279 -3.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0948 11.8340 -1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2767 9.9356 0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2583 9.9441 -0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2331 7.6159 -0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1170 5.5613 -0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8237 3.4116 -0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4804 1.3190 -0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3056 0.2251 -0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3119 4.0054 0.0202 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 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6338 11.2926 2.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9318 12.0846 3.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6377 14.2861 2.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0486 15.6913 1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7539 14.8948 0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 8 2 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 50 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 17 26 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 52 1 0 0 0 0 19 24 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 22 23 2 0 0 0 0 22 28 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 31 2 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 36 37 2 0 0 0 0 36 61 1 0 0 0 0 37 38 1 0 0 0 0 37 62 1 0 0 0 0 38 63 1 0 0 0 0 M END > ZINC02172055 $$$$ ZINC02185512 -OEChem-08230709453D 64 67 0 0 0 0 0 0 0999 V2000 1.5797 -10.7808 -0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6104 -9.2606 -0.7667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5608 -8.6240 0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5915 -7.1038 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3889 -6.5092 0.8293 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4925 -5.1564 0.7993 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4263 -4.5148 1.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5346 -3.1423 1.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7039 -2.3944 0.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2303 -3.0436 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3356 -4.4161 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8169 -0.9234 0.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6338 -0.3605 1.4087 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0148 -0.2039 -0.1040 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0527 1.1924 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2584 1.8474 0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2982 3.2241 0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1278 3.9615 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0805 3.3007 -0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1144 1.9238 -0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1678 5.4383 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2344 6.1939 -0.0641 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9064 7.4334 0.0223 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3898 7.5456 0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9047 6.2806 0.2418 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3067 5.9004 0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2944 9.0475 0.3820 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0541 10.2457 0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4990 11.6422 0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6875 11.8106 0.5282 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4034 12.8014 0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7740 12.6114 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6137 13.7025 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1020 14.9834 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7459 15.1798 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1060 14.0989 0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3275 -11.2344 -1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7984 -11.0349 0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5915 -11.1562 -0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3918 -9.0065 -1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5987 -8.8852 -0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7794 -8.8781 1.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4275 -8.9994 -0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3729 -6.8497 -1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5797 -6.7284 0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0679 -5.0935 2.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2604 -2.6445 2.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8711 -2.4695 -0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0599 -4.9184 -0.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5888 -0.6552 -0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1640 1.2765 0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2343 3.7322 0.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9876 3.8683 -0.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0486 1.4121 -0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7741 5.7390 -0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8309 6.6971 0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3580 4.9821 1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4974 10.1401 -0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7829 10.0724 1.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1743 11.6127 -0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6729 13.5573 -0.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7642 15.8341 0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3541 16.1824 0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1639 14.2537 0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 47 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 48 1 0 0 0 0 11 49 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 50 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 21 25 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 60 1 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 34 35 2 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 M END > ZINC02185512 $$$$ ZINC02214188 -OEChem-08230709453D 61 64 0 0 0 0 0 0 0999 V2000 -8.5059 -3.2346 1.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8201 -2.7650 0.0943 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4686 -2.9112 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7406 -2.4767 -1.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3679 -2.6246 -1.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7163 -3.2085 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4458 -3.6487 1.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8179 -3.4952 1.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3214 -3.3589 0.0117 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6112 -4.5391 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3372 -4.2215 -0.0166 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2025 -2.9436 -0.0114 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3825 -2.3644 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6960 -0.6306 0.0149 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0184 1.5028 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0771 2.0950 0.0185 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1395 2.1925 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1205 3.5933 0.0107 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2357 4.2575 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2157 5.7311 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4133 6.4498 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3876 7.8285 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1792 8.5042 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9873 7.8046 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9948 6.4193 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1760 5.7311 0.0230 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3224 8.5498 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8067 8.6830 1.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0845 9.8661 1.9605 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1764 -5.9049 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5260 -6.1048 -0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0460 -7.3826 -0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2355 -8.4636 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8981 -8.2719 0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3641 -6.9999 0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5755 -3.0579 1.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3250 -4.3026 1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1404 -2.7016 2.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2476 -2.0225 -1.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8013 -2.2863 -1.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9399 -4.1074 1.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3851 -3.8339 2.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9860 1.7190 -0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1782 3.7303 -0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3580 5.9266 -0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3140 8.3837 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1679 9.5841 0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5108 5.5270 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1817 9.5413 -0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0601 8.0010 -0.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9248 7.8031 2.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9665 10.7460 1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4316 9.9616 2.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1608 -5.2614 -0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0889 -7.5392 -0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6485 -9.4615 -0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2708 -9.1199 0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3199 -6.8516 0.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 41 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 43 1 0 0 0 0 9 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 15 45 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 46 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 30 2 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 35 2 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 M END > ZINC02214188 $$$$ ZINC02214508 -OEChem-08230709453D 61 64 0 0 0 0 0 0 0999 V2000 -5.6203 5.4899 -3.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1555 5.1112 -3.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0580 4.1348 -2.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5932 3.7561 -1.9626 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5021 2.8442 -0.8662 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2618 2.4062 -0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1537 2.8521 -1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1057 2.4066 -0.9092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2706 1.5113 0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1511 1.0698 0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1040 1.5175 0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6116 1.0369 0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7068 1.7545 0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1354 1.4139 0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4954 0.3605 0.7813 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0072 2.3051 -0.1517 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5840 3.4881 -0.7048 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3574 4.5340 -1.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7314 5.7583 -1.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2348 6.7296 -1.9333 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8053 4.3778 -1.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5410 4.7757 -0.4593 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3260 3.7933 -2.4415 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7770 3.6368 -2.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0959 2.9593 -3.8772 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3243 3.5791 -5.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5812 2.5684 -6.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4944 1.3915 -5.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2060 1.6347 -4.0691 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8051 3.3628 -0.6171 S 0 0 0 0 0 0 0 0 0 0 0 0 7.3791 2.0386 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0104 1.2728 -1.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3641 1.0163 -0.9273 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0885 1.5125 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4614 2.2707 1.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1091 2.5351 1.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0178 5.9614 -2.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6897 6.1855 -4.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1967 4.5926 -3.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5790 6.0085 -3.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7580 4.6397 -4.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6345 3.2375 -2.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4555 4.6063 -1.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0167 4.6534 -1.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1957 3.2846 -2.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2815 3.5463 -2.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9654 2.7502 -1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2726 0.3797 1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9680 1.1775 1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7276 0.1175 1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7400 3.4763 -3.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2520 4.6175 -2.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1510 3.0296 -1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3140 4.6444 -5.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8046 2.7135 -7.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6376 0.4166 -5.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4444 0.8816 -1.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8566 0.4244 -1.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1461 1.3071 0.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0299 2.6569 1.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6199 3.1270 1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 47 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 48 1 0 0 0 0 11 49 1 0 0 0 0 12 13 2 0 0 0 0 12 50 1 0 0 0 0 13 30 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 31 1 0 0 0 0 17 18 2 0 0 0 0 17 30 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 3 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 29 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 28 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 35 2 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 M END > ZINC02214508 $$$$ ZINC02240877 -OEChem-08230709453D 61 64 0 0 0 0 0 0 0999 V2000 6.8221 -0.9786 1.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7969 0.4644 0.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9126 1.2592 1.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8904 2.5831 0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7519 3.1160 0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6347 2.3257 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6519 0.9965 0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5208 0.1946 0.1764 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2594 0.7544 0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 0.0188 -0.0459 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9759 0.5570 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8310 1.8307 0.3685 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9007 2.5669 0.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1151 2.0282 0.5930 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7090 4.2555 1.1219 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4422 4.7094 1.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5264 6.1552 1.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5141 6.8139 1.9079 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7265 6.7163 2.0434 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8152 8.0870 2.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8027 8.9451 1.9169 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8902 10.2959 2.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9899 10.7969 2.8677 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0053 9.9486 3.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9230 8.5924 2.9971 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9213 7.7570 3.3898 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0263 8.3454 4.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1351 -0.2076 -0.2821 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4170 0.3209 -0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6192 1.3676 0.7894 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8856 1.8900 0.9625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9538 1.3660 0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7569 0.3208 -0.6261 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4918 -0.2033 -0.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2783 -1.3429 -1.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1708 -1.5998 0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4958 -1.0910 2.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8180 -1.2887 1.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8035 0.8459 1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7642 3.2024 0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7380 4.1505 -0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7474 2.7413 -0.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6218 -0.7548 0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8707 4.0807 2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9966 4.5658 0.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5288 6.1713 2.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9446 8.5572 1.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0997 10.9625 1.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0559 11.8538 3.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8630 10.3432 3.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5010 9.0877 3.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6716 8.8266 4.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7492 7.5707 4.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0259 -1.1111 -0.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7862 1.7744 1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0428 2.7063 1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9439 1.7740 0.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5933 -0.0866 -1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3970 -2.2901 -1.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0102 -1.2803 -2.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2731 -1.2825 -2.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 40 1 0 0 0 0 5 6 2 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 43 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 32 33 2 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 M END > ZINC02240877 $$$$ ZINC02308096 -OEChem-08230709453D 60 62 0 0 0 0 0 0 0999 V2000 -10.1634 -1.6361 4.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2941 -0.3870 4.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0606 -0.5582 3.7435 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1779 0.4593 3.7787 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4320 1.4623 4.4158 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9037 0.3557 3.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9867 1.4106 3.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7981 1.3104 2.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5083 0.1604 1.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4213 -0.8893 1.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6095 -0.7979 2.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3043 0.0621 0.9710 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7895 1.1462 0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4192 2.1868 0.3316 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4672 1.0712 -0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2332 -0.0863 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4777 -0.2125 -1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6935 0.5962 -2.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8647 0.4752 -2.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8208 -0.4507 -2.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6124 -1.2582 -1.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4488 -1.1457 -0.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0667 2.1955 -0.9160 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6383 2.8242 -1.8773 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7717 2.4653 -2.1333 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0349 3.9479 -2.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3021 4.2928 -2.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8637 5.3377 -3.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0985 6.0578 -4.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2345 5.7211 -4.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8006 4.6734 -3.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6690 7.1191 -4.7152 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3585 7.3136 -6.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5179 6.6206 -6.5450 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0559 8.3923 -6.8004 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0894 -1.5075 4.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3949 -1.7867 3.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6253 -2.5039 4.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0626 -0.2364 5.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8322 0.4808 4.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2107 2.3029 3.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0893 2.1248 2.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1952 -1.7784 1.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3155 -1.6147 2.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8363 -0.7865 0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1238 -0.9189 0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9465 1.3160 -2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0345 1.1014 -3.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7344 -0.5434 -3.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3634 -1.9780 -1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2879 -1.7762 0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9447 2.5232 -0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8953 3.7373 -1.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8982 5.6015 -2.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8257 6.2822 -4.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8352 4.4121 -3.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2893 7.7174 -4.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1283 8.1976 -6.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6761 8.3989 -7.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8677 9.3605 -6.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 42 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 12 13 1 0 0 0 0 12 45 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 20 21 2 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 30 2 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 M END > ZINC02308096 $$$$ ZINC02308099 -OEChem-08230709453D 63 66 0 0 0 0 0 0 0999 V2000 5.1306 -12.5255 -1.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2764 -11.9145 -0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7599 -11.8149 0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5614 -12.8005 0.9138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6630 -10.5380 -0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3212 -10.3793 -0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7533 -9.1221 -0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5357 -8.0087 -0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8901 -8.1752 0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4442 -9.4386 0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9341 -6.6587 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6521 -6.3755 -0.0482 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4830 -5.1018 -0.0400 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6468 -4.4906 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6125 -5.4594 -0.0672 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0015 -5.2714 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7433 -5.6796 -1.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1111 -5.4878 -1.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7430 -4.9003 -0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0075 -4.4978 0.9747 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6387 -4.6818 0.9967 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 -2.7489 -0.0405 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1987 -2.1688 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1783 -0.6620 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2202 -0.0414 -0.0194 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 -0.0169 1.3968 0.0097 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2350 2.0781 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3805 1.3959 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2551 3.5590 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 4.2939 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1296 5.6720 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2922 6.2955 0.0423 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4375 5.6406 0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4647 4.2613 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6400 -11.8943 -2.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5742 -13.5211 -1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0737 -12.5965 -1.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8638 -11.3796 1.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2036 -12.8105 0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2693 -11.1837 -0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5045 -12.8715 0.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0050 -13.7961 0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6652 -12.3652 1.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7169 -11.2416 -0.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7058 -8.9996 -0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5018 -7.3174 0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4910 -9.5693 0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2510 -6.1430 -2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6881 -5.8011 -2.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8130 -4.7551 -0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5038 -4.0395 1.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0648 -4.3670 1.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6984 -2.5439 0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6814 -2.5343 -0.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8313 -0.5005 0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8164 1.8932 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3231 1.9231 0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3659 0.3160 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8903 3.7900 0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7839 6.2481 0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3663 6.1917 0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4059 3.7316 0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 46 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 47 1 0 0 0 0 10 48 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 19 20 2 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 M END > ZINC02308099 $$$$ ZINC02312414 -OEChem-08230709453D 64 67 0 1 0 0 0 0 0999 V2000 -8.0960 -4.0042 -2.9533 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6945 -3.0353 -3.9401 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5765 -3.4855 -4.9032 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1216 -2.5981 -5.8126 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7897 -1.2566 -5.7582 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9128 -0.7992 -4.7945 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3638 -1.6881 -3.8793 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4748 -1.2279 -2.9016 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7647 -0.1020 -3.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8200 0.4572 -4.1875 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9021 0.4621 -2.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0825 1.9652 -2.6006 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1682 2.3987 -1.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3823 3.5106 -1.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5962 3.8891 0.0630 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4194 4.9647 0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3873 3.5005 1.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8900 2.0879 1.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9677 1.3766 2.1522 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2541 1.6093 -0.0307 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2757 3.1629 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2487 1.7806 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0400 1.1098 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1481 1.8229 0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1210 3.2142 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0940 3.8804 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2843 3.9185 0.0504 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1799 5.3437 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3381 1.1645 0.0449 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2893 -0.2636 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6922 -0.8141 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3305 -1.0700 -1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6193 -1.5700 -1.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2656 -1.8244 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6252 -1.5739 1.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3385 -1.0686 1.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3031 4.3220 -2.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2403 4.9657 -3.2766 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7394 -4.0734 -2.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0071 -4.9867 -3.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1087 -3.6536 -2.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8373 -4.5326 -4.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8077 -2.9533 -6.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2167 -0.5660 -6.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6537 0.2484 -4.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3697 -1.7192 -2.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1503 -0.2737 -1.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5234 0.7006 -1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7410 3.5708 2.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2336 4.1770 1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5803 0.6990 -0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1740 1.2237 0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0217 0.0300 0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1179 4.9601 0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6388 5.6702 -0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6429 5.6667 0.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1783 5.7811 0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7656 -0.6107 0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7612 -0.6078 -0.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8239 -0.8754 -2.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1198 -1.7653 -2.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2711 -2.2186 0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1302 -1.7727 2.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8382 -0.8729 2.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 5 6 2 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 13 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 16 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 51 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 24 25 2 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 60 1 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 34 35 2 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 37 38 3 0 0 0 0 M END > ZINC02312414 $$$$ ZINC02318140 -OEChem-08230709453D 62 65 0 0 0 0 0 0 0999 V2000 -2.7623 -0.4128 -1.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4723 -0.4407 -0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0790 -0.8356 -0.1788 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0034 -0.0040 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0546 -0.7711 0.1667 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7098 -2.0077 0.1096 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5830 -2.1064 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5062 -3.5995 -0.2554 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1804 -4.8123 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7519 -6.2036 -0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9387 -6.3597 -0.3267 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0558 -7.2743 0.0012 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4755 -8.5677 -0.0863 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3608 -9.6763 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6662 -9.5046 0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2006 -11.0429 -0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5671 -11.2228 -0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0881 -12.4944 -0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2521 -13.6023 -0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1128 -13.4230 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6356 -12.1518 0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8146 -14.9713 -0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9808 -16.0805 -0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5108 -17.3522 -0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8648 -17.5273 -0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6962 -16.4302 -0.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1783 -15.1538 -0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0149 1.4740 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0343 2.1880 0.5726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0163 3.5664 0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0492 4.2446 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0976 3.5381 -0.5887 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0843 2.1597 -0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0662 5.6033 -0.0163 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0438 6.2669 0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1000 0.3046 -2.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5943 -1.4041 -2.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7989 -0.1190 -2.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1346 -1.1582 0.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6402 0.5506 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5698 -4.6743 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2810 -4.6744 0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0049 -7.1494 0.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4247 -8.6926 -0.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3135 -10.3626 0.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0758 -8.5075 0.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2153 -10.3650 -0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1450 -12.6338 -0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7598 -14.2811 0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6925 -12.0130 0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0773 -15.9450 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8664 -18.2124 -0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2744 -18.5243 -0.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7527 -16.5728 -0.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8282 -14.2980 -0.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8612 1.6612 1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8300 4.1195 1.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9243 4.0693 -1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9002 1.6109 -1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1111 5.9765 1.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9622 5.9847 0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9048 7.3458 0.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 M END > ZINC02318140 $$$$ ZINC02321937 -OEChem-08230709453D 65 68 0 0 0 0 0 0 0999 V2000 12.3907 -14.0296 -0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9622 -12.7377 0.0242 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1144 -11.6751 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7616 -11.8753 -0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8975 -10.8006 -0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3840 -9.5078 -0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7465 -9.3056 0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6064 -10.3879 0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9334 -10.1950 0.4249 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3684 -8.8486 0.6247 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4596 -8.3551 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7899 -7.0936 -0.2497 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7370 -6.3574 -0.2297 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6672 -7.1019 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0887 -8.4005 0.0336 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2923 -9.5385 0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3682 -10.2511 1.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5783 -11.3689 1.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7210 -11.7851 0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6470 -11.0804 -0.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -9.9585 -0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0017 -6.5338 0.0273 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2655 -4.7542 -0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9385 -4.0414 -0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9149 -4.6745 0.0271 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8889 -2.7007 -0.2529 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6552 -2.0380 -0.2099 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6075 -0.7468 -0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3097 -0.0498 -0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2538 1.3396 -0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0363 1.9857 -0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1318 1.2629 -0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0898 -0.1122 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1248 -0.7773 -0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1670 -2.1285 0.0174 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3671 -0.8893 0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6049 -1.1155 1.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7345 -0.7392 2.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6443 -14.2294 0.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9180 -14.0587 -1.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1740 -14.7860 -0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3839 -12.8750 -0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8446 -10.9592 -0.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1274 -8.3065 0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4450 -8.8360 0.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1330 -8.2558 -0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8589 -8.4269 1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0408 -9.9290 2.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6334 -11.9209 2.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1076 -12.6621 0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9765 -11.4078 -1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3718 -9.4083 -1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7474 -4.5630 -1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9022 -4.3891 0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7073 -2.1944 -0.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5187 -0.1832 -0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1627 1.9071 -0.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9937 3.0600 -0.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0816 1.7762 -0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1021 -2.6062 -0.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2004 -0.3263 -0.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2857 -1.8508 -0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8440 -1.5877 2.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9050 -0.9013 3.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4954 -0.2669 1.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 5 43 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 19 20 2 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 37 38 2 0 0 0 0 37 63 1 0 0 0 0 38 64 1 0 0 0 0 38 65 1 0 0 0 0 M END > ZINC02321937 $$$$ ZINC02330595 -OEChem-08230709453D 61 64 0 1 0 0 0 0 0999 V2000 12.5070 -4.9067 -7.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4585 -3.4788 -7.2593 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7835 -2.9046 -6.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6975 -1.5229 -6.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0125 -0.9391 -5.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4097 -1.7353 -4.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5011 -3.1181 -4.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1815 -3.7007 -5.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7145 -1.1436 -3.0650 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0207 -0.0054 -3.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0660 0.5520 -4.3404 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1887 0.5747 -2.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3853 2.0918 -2.7231 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5057 2.5425 -1.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7402 3.6683 -1.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9838 4.0616 -0.0159 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8263 5.1402 -0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7909 3.6600 1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2658 2.2384 1.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3485 1.5265 2.0501 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5985 1.7525 -0.1379 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6507 3.3590 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4818 4.0972 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2585 3.4555 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2036 2.0693 0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3781 1.3309 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5987 1.9774 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 1.4357 0.0597 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0211 0.0069 0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3925 -0.5150 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0199 -0.7611 1.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3185 -1.2348 1.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9857 -1.4727 0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3562 -1.2319 -1.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0597 -0.7529 -1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6529 4.4797 -2.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5836 5.1233 -3.3684 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9904 -5.2721 -6.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4934 -5.3036 -7.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0742 -5.2337 -8.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1667 -0.9036 -6.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9453 0.1367 -5.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0365 -3.7379 -3.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2488 -4.7764 -5.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7325 -1.5531 -2.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8301 0.8028 -1.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4295 -0.1473 -1.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6512 4.3213 1.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1622 3.7420 2.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9067 0.8363 -0.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5250 5.1763 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3457 4.0326 0.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3380 0.2517 0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5132 1.4030 -0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5258 -0.3483 -0.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5539 -0.3504 0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4971 -0.5795 2.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8104 -1.4225 2.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9989 -1.8463 0.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8775 -1.4178 -2.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5679 -0.5648 -2.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 42 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 9 45 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 14 1 0 0 0 0 14 21 1 0 0 0 0 14 15 2 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 16 18 1 0 0 0 0 16 22 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 50 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 36 37 3 0 0 0 0 M END > ZINC02330595 $$$$ ZINC02330598 -OEChem-08230709453D 61 64 0 1 0 0 0 0 0999 V2000 1.0378 -0.5814 -0.7741 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0036 -0.0068 0.0273 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1998 -0.6398 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3809 -1.7866 -0.7302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 -2.4331 -0.7245 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6502 -1.9287 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4698 -0.7776 0.7875 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2475 -0.1352 0.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8900 -2.5812 0.0344 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0271 -1.8671 0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9841 -0.6550 0.1575 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3521 -2.5747 0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6788 -1.3514 0.4121 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.0716 -2.4234 0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3206 -1.8963 0.6628 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5176 -2.8050 0.7707 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.4032 -2.2843 0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2814 -4.0602 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9128 -4.6151 0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7329 -5.8141 0.2067 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8886 -3.7898 0.5016 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.7223 -3.1975 2.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7284 -3.8792 2.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9113 -4.2351 4.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0981 -3.9179 4.8557 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0961 -3.2388 4.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9060 -2.8802 2.8515 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2826 -4.2714 6.1549 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.2124 -4.9686 6.7957 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5947 -5.2753 8.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2951 -4.3748 9.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6506 -4.6537 10.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2955 -5.8383 10.8352 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5904 -6.7412 9.8309 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2400 -6.4597 8.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4969 -0.4755 0.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6368 0.6516 0.7168 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9426 0.0200 -0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2411 -1.5962 -0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7186 -0.6064 -1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5661 -2.1764 -1.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7406 -3.3287 -1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2853 -0.3849 1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1070 0.7600 1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9300 -3.5469 -0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5175 -3.1910 -0.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3461 -3.2069 1.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0365 -4.8078 0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3498 -3.8060 -1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0109 -4.1611 0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8064 -4.1298 2.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1329 -4.7637 4.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0208 -2.9904 4.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6825 -2.3512 2.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0153 -5.8995 6.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3166 -4.3477 6.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7870 -3.4515 8.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4205 -3.9482 11.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5692 -6.0582 11.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0942 -7.6667 10.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4701 -7.1652 7.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 42 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 9 45 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 14 1 0 0 0 0 14 21 1 0 0 0 0 14 15 2 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 16 18 1 0 0 0 0 16 22 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 50 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 36 37 3 0 0 0 0 M END > ZINC02330598 $$$$ ZINC02339301 -OEChem-08230709453D 66 69 0 0 0 0 0 0 0999 V2000 -0.1258 9.9088 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1930 8.4814 0.0466 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9884 7.8077 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1851 8.5072 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3913 7.8285 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4141 6.4497 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2156 5.7312 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9956 6.4182 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1759 5.7293 0.0229 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2356 4.2575 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1205 3.5933 0.0107 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1395 2.1925 0.0030 N 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 -1.0771 2.0950 0.0185 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6960 -0.6306 0.0149 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3825 -2.3644 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2031 -2.9434 -0.0114 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3373 -4.2213 -0.0171 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6111 -4.5398 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3220 -3.3597 0.0117 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7156 -3.2098 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4457 -3.6503 1.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8181 -3.4960 1.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4661 -2.9138 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7422 -2.4793 -1.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3690 -2.6256 -1.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1754 -5.9057 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5251 -6.1041 -0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0499 -7.3844 -0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2359 -8.4724 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8917 -8.2769 0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3608 -6.9991 0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0986 -9.3426 0.5792 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2717 -9.0690 0.8783 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7555 -9.7298 -0.0136 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2959 -10.2098 1.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3638 -7.5788 -0.6028 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1412 -6.4171 -0.8994 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 10.2437 0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3966 10.2515 -0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1351 10.3200 0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1763 9.5872 0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3190 8.3814 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3582 5.9253 -0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5108 5.5251 0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1781 3.7303 -0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9860 1.7190 -0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9406 -4.1094 1.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3862 -3.8344 2.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5398 -2.7980 0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2511 -2.0253 -1.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8041 -2.2857 -1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1584 -5.2594 -0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3173 -6.8477 0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7905 -10.0034 1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7397 -8.5808 0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3301 -8.4140 1.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1087 -9.5574 1.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6758 -11.2219 1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5154 -10.2163 1.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1682 -6.7123 -1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1284 -5.7429 -0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7199 -5.9099 -1.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 6 7 2 0 0 0 0 6 45 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 46 1 0 0 0 0 10 11 2 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 48 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 28 1 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 38 1 0 0 0 0 31 32 2 0 0 0 0 31 36 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 37 61 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 38 39 1 0 0 0 0 39 64 1 0 0 0 0 39 65 1 0 0 0 0 39 66 1 0 0 0 0 M END > ZINC02339301 $$$$ ZINC02344466 -OEChem-08230709453D 64 67 0 0 0 0 0 0 0999 V2000 -13.6143 -1.4800 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2402 -0.8072 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4048 0.6123 0.0704 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2722 1.3652 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0340 0.7508 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8725 1.5275 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9683 2.9213 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2071 3.5270 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3601 2.7555 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5788 3.3578 0.0842 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5491 0.8778 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4713 1.6007 0.0444 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2137 0.9833 0.0347 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0944 1.7341 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1759 2.9445 0.0393 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7417 1.0700 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4480 2.3359 0.0219 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0157 1.3098 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2142 -0.4303 -0.0118 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0477 0.5842 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 1.7323 -0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7477 3.0559 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4504 3.5493 -1.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8991 4.8556 -1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6589 5.6683 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9642 5.1780 1.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5081 3.8742 1.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1556 7.0911 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5235 0.5089 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2849 1.6384 0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6613 1.5627 0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2907 0.3679 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5370 -0.7564 -0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1602 -0.6905 -0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6476 0.2989 -0.0684 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3612 1.4924 0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1712 -1.1737 -0.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4888 -2.5627 0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1619 -1.1827 0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6926 -1.1044 -0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6833 -1.1134 0.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9645 -0.3269 0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0723 3.5243 0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2798 4.6045 0.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9270 3.5278 0.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4766 -0.1998 0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1486 0.0155 0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6466 0.4532 -0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6373 0.4441 0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6425 2.9136 -1.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4420 5.2414 -1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7778 5.8151 1.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9659 3.4917 1.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1590 7.1248 0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1806 7.4691 -1.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4865 7.7084 0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7962 2.5692 0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2510 2.4349 0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0303 -1.6839 -0.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5748 -1.5652 -0.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0941 1.8091 1.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4330 1.2999 0.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1008 2.2785 -0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 10 46 1 0 0 0 0 11 12 2 0 0 0 0 11 47 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 30 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 51 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 33 34 2 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 M END > ZINC02344466 $$$$ ZINC02347845 -OEChem-08230709453D 63 66 0 0 0 0 0 0 0999 V2000 14.5729 3.8509 1.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1019 3.4218 -0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7863 2.1095 -0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4632 4.5057 -1.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6080 3.2241 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7765 4.2811 0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4080 4.1070 0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8628 2.8609 -0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7076 1.7973 -0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0740 1.9863 -0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3975 2.6670 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4853 3.6112 -0.0497 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3115 3.0887 -0.0412 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3997 1.7772 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7308 1.4612 -0.0584 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2976 0.1792 -0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0546 -0.2510 1.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6071 -1.5169 1.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4164 -2.3513 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6677 -1.9235 -1.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1080 -0.6608 -1.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0549 0.6387 -0.0428 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6634 1.7960 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3687 1.0248 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3852 -0.1878 -0.0217 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1926 1.6828 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 0.9658 0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2288 1.6470 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2469 2.9802 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5014 0.8890 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7285 1.5601 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8888 0.8060 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7989 -0.5743 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6271 -1.1797 0.0129 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4958 -0.5050 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3155 3.0787 1.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6534 3.9939 1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0853 4.7858 1.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4507 1.8038 -1.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8668 2.2525 -0.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5289 1.3374 0.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9756 5.4405 -0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5437 4.6486 -1.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1276 4.2000 -2.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1996 5.2446 0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7601 4.9329 0.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2922 0.8296 -0.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7286 1.1653 -0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2079 0.4021 1.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1923 -1.8537 1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8528 -3.3392 -0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5208 -2.5772 -2.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5230 -0.3273 -1.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7042 2.4282 -0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7212 2.4186 0.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1794 2.6527 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1894 3.5075 0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3190 3.5329 0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7694 2.6393 0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8543 1.2899 0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7026 -1.1658 0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5556 -1.0364 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 46 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 47 1 0 0 0 0 10 48 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 19 20 2 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 33 34 2 0 0 0 0 33 62 1 0 0 0 0 34 35 1 0 0 0 0 35 63 1 0 0 0 0 M END > ZINC02347845 $$$$ ZINC02349868 -OEChem-08230709453D 66 69 0 0 0 0 0 0 0999 V2000 2.3243 -0.9819 -7.8311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7328 -0.9838 -6.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7885 0.3946 -5.8635 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0371 1.1553 -5.9551 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8609 0.9384 -4.6842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6530 0.9825 -5.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4679 0.2574 -5.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6572 0.8315 -4.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6108 2.1462 -4.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5840 2.8757 -4.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7085 2.2898 -4.8406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6365 4.1536 -3.8312 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8139 2.7654 -3.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7682 3.9869 -3.1811 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9128 4.5759 -2.6279 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8654 5.8437 -2.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8317 6.4749 -2.2429 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0965 6.4773 -1.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7153 8.1704 -1.0641 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.2836 8.6565 -0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2683 7.7928 -0.4614 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4967 8.0995 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5473 7.1778 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7731 7.5320 0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9927 8.7964 1.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9849 9.7196 1.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7238 9.3854 0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6045 10.3361 0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7388 11.4575 1.0368 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4184 9.9197 0.0816 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3200 10.7892 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4583 10.8209 1.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3741 11.6764 1.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1514 12.5075 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0105 12.4817 -0.9996 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0940 11.6252 -1.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9704 13.4435 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3432 -0.5186 -7.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0558 -0.4182 -8.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2828 -2.0075 -8.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7138 -1.4471 -6.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0012 -1.5475 -5.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6070 0.8155 -6.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8094 2.2157 -6.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7899 1.5044 -4.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2910 1.2782 -3.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0886 -0.1220 -4.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4306 -0.7584 -5.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5750 0.2661 -4.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6299 2.8489 -4.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8898 4.2290 -2.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7341 2.2034 -3.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7393 4.0712 -2.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8924 6.4941 -2.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4206 5.8991 -0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3910 6.1912 -0.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5832 6.8182 0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9703 9.0533 1.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1644 10.7003 1.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6340 10.1750 2.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7016 11.6991 2.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8342 13.1322 -1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7650 11.6061 -1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2626 14.3968 0.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1607 13.0063 0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6336 13.6046 -0.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 8 49 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 50 1 0 0 0 0 12 51 1 0 0 0 0 13 14 2 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 53 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 20 1 0 0 0 0 20 30 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 25 26 2 0 0 0 0 25 58 1 0 0 0 0 26 27 1 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 60 1 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 34 35 2 0 0 0 0 34 37 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 M END > ZINC02349868 $$$$ ZINC02352127 -OEChem-08230709453D 61 64 0 0 0 0 0 0 0999 V2000 -5.1394 -9.8505 -0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7522 -9.7224 -0.0177 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2334 -8.4666 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8917 -8.2723 0.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3615 -6.9999 0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1754 -5.9056 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5252 -6.1048 -0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0464 -7.3809 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6111 -4.5398 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3373 -4.2213 -0.0171 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2031 -2.9434 -0.0114 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3825 -2.3644 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3220 -3.3597 0.0117 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7156 -3.2098 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4462 -3.6500 1.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8187 -3.4962 1.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4663 -2.9148 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7419 -2.4802 -1.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3686 -2.6261 -1.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6960 -0.6306 0.0149 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0184 1.5028 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0771 2.0950 0.0185 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1395 2.1925 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1205 3.5933 0.0107 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2357 4.2575 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2157 5.7311 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4133 6.4498 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3876 7.8285 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1792 8.5042 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9873 7.8046 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9948 6.4193 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1760 5.7311 0.0230 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3224 8.5498 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8067 8.6830 1.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0845 9.8661 1.9605 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3208 -9.4567 -1.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4242 -10.9021 -0.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7314 -9.2905 0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2628 -9.1193 0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3180 -6.8496 0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1591 -5.2605 -0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0894 -7.5362 -0.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9414 -4.1084 1.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3871 -3.8343 2.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5400 -2.7997 0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2505 -2.0265 -1.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8033 -2.2862 -1.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9860 1.7190 -0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1782 3.7303 -0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3580 5.9266 -0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3140 8.3837 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1679 9.5841 0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5108 5.5270 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1817 9.5413 -0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0601 8.0010 -0.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9248 7.8031 2.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9665 10.7460 1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4316 9.9616 2.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 41 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 43 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 17 18 2 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 30 31 2 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 33 56 1 0 0 0 0 34 35 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 35 36 2 0 0 0 0 35 59 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 M END > ZINC02352127 $$$$ ZINC02352575 -OEChem-08230709453D 66 69 0 0 0 0 0 0 0999 V2000 -4.6601 -8.9720 -10.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0364 -7.6897 -10.8783 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6588 -6.6040 -10.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9438 -6.7711 -8.9804 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5576 -5.6533 -8.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9009 -4.3726 -8.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6094 -4.2136 -9.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9924 -5.3236 -10.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6952 -5.1615 -11.7399 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7948 -5.8253 -6.9864 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4368 -4.7860 -6.2964 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7120 -4.9495 -5.1087 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3402 -3.8702 -4.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6333 -2.7572 -4.7756 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5605 -4.0460 -3.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2146 -2.4235 -2.3907 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6789 -2.9139 -0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9632 -4.1455 -0.5945 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6261 -4.1441 0.5062 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8125 -2.9111 0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2060 -2.0831 -0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1465 -0.6829 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0672 -0.0427 0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1226 1.3371 0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0291 2.0807 0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2394 1.4459 -0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3011 0.0664 -0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5338 -2.4909 2.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4057 -3.3760 2.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0828 -2.9788 3.9128 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8882 -1.7019 4.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0162 -0.8197 3.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3400 -1.2104 2.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8278 0.4278 4.3077 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9179 1.2814 3.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5515 -1.3155 5.5528 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9095 -1.5674 6.8043 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9356 -3.8391 4.5309 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0876 -5.1341 3.9462 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5740 -9.0303 -10.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0968 -9.1150 -9.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0225 -9.7490 -11.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6841 -7.7631 -8.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6079 -3.5070 -8.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8707 -3.2229 -10.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6545 -5.1564 -11.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5339 -6.8162 -6.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4776 -5.8394 -4.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3787 -4.5557 -3.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1441 -4.6405 -2.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9671 -0.6229 0.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0671 1.8358 0.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9833 3.1595 0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1372 2.0293 -0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2467 -0.4289 -0.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5543 -4.3687 2.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6626 -0.5253 2.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9302 0.8208 3.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8602 2.2436 4.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2694 1.4307 2.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7414 -2.6384 6.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5438 -1.2115 7.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9536 -1.0444 6.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1224 -5.6404 3.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4624 -5.0313 2.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7938 -5.7185 4.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 9 46 1 0 0 0 0 10 11 2 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 48 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 28 1 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 38 1 0 0 0 0 31 32 2 0 0 0 0 31 36 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 37 61 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 38 39 1 0 0 0 0 39 64 1 0 0 0 0 39 65 1 0 0 0 0 39 66 1 0 0 0 0 M END > ZINC02352575 $$$$ ZINC02354181 -OEChem-08230709453D 61 64 0 1 0 0 0 0 0999 V2000 -1.8083 -0.3610 -1.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8855 1.0651 -1.4423 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9696 1.7568 -0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0160 1.0757 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9196 1.7776 0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9053 3.1592 0.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0497 3.8459 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9901 3.1425 -0.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0642 5.2450 0.0313 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0921 5.9308 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1508 5.3391 0.1139 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0697 7.4326 0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7660 8.0546 0.3572 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4504 9.7831 0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4917 10.6538 0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2317 12.1337 0.7070 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0616 12.6099 1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9372 12.3652 1.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8536 11.4712 0.9456 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2947 11.8604 0.9269 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1507 10.2441 0.4762 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0989 12.7266 -0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1111 12.2724 -1.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9837 12.8182 -2.7891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8548 13.8153 -3.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8486 14.2653 -2.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9685 13.7198 -1.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7350 14.3500 -4.4472 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6890 13.8382 -5.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7107 14.5449 -6.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9694 15.6973 -6.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9935 16.3485 -8.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7502 15.8413 -9.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4869 14.6857 -8.8668 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4674 14.0377 -7.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8366 10.1620 0.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9035 9.7719 0.6051 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8354 -0.6845 -1.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9363 -0.6983 -0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5942 -0.7880 -2.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0026 -0.0042 0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6633 1.2453 1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6376 3.7055 1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7341 3.6741 -1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9065 5.7215 -0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5807 7.8611 -0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5208 7.7158 1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1029 12.1366 2.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6330 13.4069 1.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4439 9.6773 0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4361 11.4931 -1.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 12.4660 -3.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5281 15.0411 -2.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7420 14.0698 -0.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8373 12.7693 -5.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7271 14.0055 -4.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3748 16.0912 -5.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4182 17.2515 -8.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7660 16.3480 -10.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 14.2894 -9.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0430 13.1348 -7.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 42 1 0 0 0 0 6 7 2 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 9 45 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 14 1 0 0 0 0 14 21 1 0 0 0 0 14 15 2 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 16 18 1 0 0 0 0 16 22 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 50 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 36 37 3 0 0 0 0 M END > ZINC02354181 $$$$ ZINC02354183 -OEChem-08230709453D 61 64 0 1 0 0 0 0 0999 V2000 -1.8083 -0.3610 -1.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8855 1.0651 -1.4423 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9696 1.7568 -0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0160 1.0757 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9196 1.7776 0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9053 3.1592 0.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0497 3.8459 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9901 3.1425 -0.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0642 5.2450 0.0313 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0921 5.9308 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1508 5.3391 0.1139 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0697 7.4326 0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7660 8.0546 0.3572 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4504 9.7831 0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4917 10.6538 0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2316 12.1336 0.7074 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0924 12.6839 0.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9919 12.4965 -0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8790 11.5321 0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2701 11.9194 0.2073 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1507 10.2441 0.4762 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0023 12.4949 2.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9546 11.9218 2.8491 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7457 12.2471 4.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5814 13.1582 4.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6285 13.7361 4.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8366 13.4033 2.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3749 13.4837 6.1081 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2780 12.8497 6.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2057 13.3300 8.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8885 12.6523 9.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8265 13.0959 10.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0726 14.2105 10.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3857 14.8850 9.8211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4522 14.4448 8.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8366 10.1621 0.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9035 9.7720 0.6044 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8354 -0.6845 -1.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9363 -0.6983 -0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5942 -0.7880 -2.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0026 -0.0042 0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6633 1.2453 1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6376 3.7055 1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7337 3.6741 -1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9065 5.7215 -0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5807 7.8611 -0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5208 7.7158 1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6759 13.5095 0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2297 12.4410 -1.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4231 9.6327 0.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3017 11.2159 2.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9299 11.7958 4.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2806 14.4454 4.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6518 13.8526 2.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3502 13.0994 6.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4213 11.7693 6.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4736 11.7787 8.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3635 12.5691 11.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0206 14.5544 11.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2033 15.7558 10.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0847 14.9716 7.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 42 1 0 0 0 0 6 7 2 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 9 45 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 14 1 0 0 0 0 14 21 1 0 0 0 0 14 15 2 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 16 18 1 0 0 0 0 16 22 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 50 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 36 37 3 0 0 0 0 M END > ZINC02354183 $$$$ ZINC02355976 -OEChem-08230709453D 61 64 0 0 0 0 0 0 0999 V2000 -3.5082 14.6277 2.9592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3117 14.1329 2.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3461 12.6055 2.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1495 12.1107 1.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1822 10.6611 1.1716 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1904 10.0624 0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6780 10.7333 -0.0386 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1589 8.5936 0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8696 7.9706 -0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8963 6.5993 -0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0992 5.8320 0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1278 6.4494 0.8456 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1573 7.8199 0.9638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0693 4.4457 0.0261 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1411 3.7699 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1816 2.3741 -0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3226 1.7202 -0.0720 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4548 2.3824 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6844 1.7085 0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8196 2.4020 0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7796 3.7747 0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 4.4603 0.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4141 3.7778 0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2446 4.4309 0.3762 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0117 1.6905 -0.4334 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0534 0.0578 -0.7069 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2865 -0.3472 -0.9519 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1010 -0.1712 -1.6393 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5441 -0.7107 0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8838 -0.9327 1.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 -1.5316 2.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3140 -1.9173 3.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0260 -1.6997 2.9055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4110 -1.0968 1.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7337 -2.5745 4.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4327 14.3101 2.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4608 14.2095 3.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4837 15.7159 3.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3872 14.4505 2.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3591 14.5511 1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2705 12.2879 1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2987 12.1873 3.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2251 12.4283 1.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1969 12.5289 0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6424 8.5652 -0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6905 6.1175 -1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9009 5.8515 1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9530 8.2979 1.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8943 3.9514 -0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7299 0.6439 0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7635 1.8801 0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6929 4.3029 1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5877 5.5249 0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8304 2.1693 -0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6297 -0.6351 0.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3160 -1.7014 2.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7721 -2.0010 3.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4579 -0.9271 1.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7726 -3.6550 4.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7191 -2.2097 4.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0130 -2.3343 5.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 45 1 0 0 0 0 10 11 1 0 0 0 0 10 46 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 14 15 1 0 0 0 0 14 49 1 0 0 0 0 15 24 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 21 22 2 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 25 54 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 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 M END > ZINC02355976 $$$$ ZINC02357621 -OEChem-08230709453D 61 64 0 0 0 0 0 0 0999 V2000 3.1543 7.0917 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6578 5.6688 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9632 5.1784 1.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5072 3.8746 1.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7470 3.0563 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4496 3.5498 -1.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8981 4.8562 -1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2854 1.7327 -0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0473 0.5847 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2143 -0.4300 -0.0118 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0158 1.3103 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4481 2.3364 0.0219 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7417 1.0705 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0944 1.7346 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1759 2.9450 0.0393 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2137 0.9838 0.0347 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4713 1.6012 0.0444 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5492 0.8782 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8725 1.5279 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9679 2.9217 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2110 3.5283 0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3657 2.7519 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2739 1.3635 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0337 0.7510 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4046 0.6079 0.0708 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.2367 -0.8112 0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5867 3.3513 0.0856 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3048 4.8851 0.0810 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0793 5.6201 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5234 0.5098 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 1.6386 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6631 1.5605 0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2890 0.3696 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5393 -0.7516 -0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1612 -0.6885 -0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1577 7.1256 0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1793 7.4697 -1.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4852 7.7089 0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7767 5.8156 1.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9651 3.4920 1.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 2.9141 -1.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4409 5.2420 -1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6466 0.4537 -0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6373 0.4446 0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1486 0.0160 0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4766 -0.1993 0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0721 3.5248 0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9630 -0.3267 0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6885 -1.1074 -0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6789 -1.1158 0.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2145 -1.2928 0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9349 3.5202 0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2962 6.6882 0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4988 5.3618 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5080 5.3708 -0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7985 2.5700 0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2541 2.4319 0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3675 0.3149 -0.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0340 -1.6781 -0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5772 -1.5643 -0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 43 1 0 0 0 0 8 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 29 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 35 2 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 M END > ZINC02357621 $$$$ ZINC02393215 -OEChem-08230709453D 62 65 0 0 0 0 0 0 0999 V2000 -1.0785 -6.8242 -0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2087 -6.0686 -0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0538 -4.5853 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1189 -3.8873 0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1206 -2.5275 0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5348 -1.8620 -0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7128 -2.5658 -1.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4665 -3.9245 -1.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7710 -0.5243 -0.3390 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2938 0.3084 -0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1084 1.7030 -0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2558 2.5391 -0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1453 3.7445 -0.0460 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4720 1.9741 -0.3432 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5794 2.7679 -0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8124 2.2348 -0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9640 0.8512 -0.6682 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8608 0.0488 -0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5879 0.6212 -0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5152 -0.1732 -0.4908 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0060 -1.4416 -0.8311 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1793 2.2461 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5338 2.8541 1.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7756 3.5596 1.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7607 4.1193 1.3657 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6366 2.7739 2.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4009 2.1421 2.2595 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9609 3.3999 3.4850 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0647 3.3198 4.6412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6631 4.1110 5.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2588 4.0287 6.9953 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1070 3.0109 7.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9557 2.9326 9.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9499 3.8778 9.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 4.8989 8.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2527 4.9742 7.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8495 -6.5707 -0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8886 -7.8971 -0.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4143 -6.5430 0.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5445 -6.3498 -1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9797 -6.3221 0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4416 -4.4057 1.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0148 -1.9827 1.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0394 -2.0509 -2.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6003 -4.4719 -2.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4714 3.8355 -0.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6811 2.8765 -0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9473 0.4228 -0.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9565 -1.6934 -1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9661 -1.7615 -0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2005 -1.9479 -0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8923 2.1901 -0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7878 3.9034 3.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0573 2.2772 4.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9063 3.7392 4.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7851 5.1536 5.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6341 3.6917 6.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6723 2.2748 7.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8397 2.1351 9.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6106 3.8188 10.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8745 5.6376 8.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3685 5.7719 6.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 5 43 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 44 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 10 20 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 17 18 2 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 2 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 23 2 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 24 25 3 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 34 35 2 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 M END > ZINC02393215 $$$$ ZINC02404187 -OEChem-08230709453D 68 71 0 0 0 0 0 0 0999 V2000 -0.2175 1.3300 0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9873 1.4965 1.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1812 2.9858 1.9797 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3535 0.8183 1.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2089 0.8615 2.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0043 0.2544 2.5532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7215 -0.3307 3.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2176 -0.3047 4.8826 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0042 0.3028 5.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7087 0.8919 4.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9009 1.4948 4.3585 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5427 0.3311 6.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4335 -0.3764 7.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7224 1.7829 6.9907 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8946 -0.3846 6.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9510 -0.9466 3.3282 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9932 -0.8256 4.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1940 -1.5466 4.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1912 -1.4399 4.8811 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0686 -0.6435 5.9536 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1179 -0.5127 6.8771 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9696 0.3026 7.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7888 1.0115 8.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7505 0.9079 7.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8682 0.0768 6.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8620 -0.0365 5.2817 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3206 -2.3698 2.9193 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7228 -3.2154 2.6718 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5347 -3.9755 1.4860 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7885 -2.2873 2.8208 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8738 -4.3719 3.9925 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5405 -4.0161 5.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6544 -4.9216 6.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1110 -6.1867 6.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4492 -6.5444 4.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3304 -5.6370 3.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0793 0.2690 0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7558 1.8132 0.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7804 1.7893 -0.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7442 3.4451 1.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7297 3.1044 2.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2080 3.4689 2.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2153 -0.2426 1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9019 0.9369 2.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9165 1.2776 0.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3955 0.2350 1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7745 -0.7598 5.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6632 0.9039 4.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3966 0.1334 7.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0379 -0.3559 8.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5615 -1.4107 7.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4179 2.2869 6.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1180 1.8033 8.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2407 2.2927 6.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7666 -1.4189 6.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2902 -0.3641 7.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5901 0.1195 5.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0742 -1.4580 2.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0396 -1.0563 6.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7790 0.4006 8.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6947 1.6520 9.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8399 1.4630 7.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5879 -2.4504 2.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9689 -3.0292 5.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1712 -4.6420 7.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2032 -6.8954 6.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0247 -7.5328 4.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8134 -5.9165 2.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 15 57 1 0 0 0 0 16 17 1 0 0 0 0 16 58 1 0 0 0 0 17 26 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 59 1 0 0 0 0 22 23 1 0 0 0 0 22 60 1 0 0 0 0 23 24 2 0 0 0 0 23 61 1 0 0 0 0 24 25 1 0 0 0 0 24 62 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 27 63 1 0 0 0 0 28 29 2 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 64 1 0 0 0 0 33 34 1 0 0 0 0 33 65 1 0 0 0 0 34 35 2 0 0 0 0 34 66 1 0 0 0 0 35 36 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 M END > ZINC02404187 $$$$ ZINC02435840 -OEChem-08230709453D 61 64 0 0 0 0 0 0 0999 V2000 -11.8904 -3.1753 -1.9456 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6054 -2.3473 -1.8805 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5423 -3.1166 -1.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3229 -2.3309 -1.0320 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2807 -2.8699 -0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3880 -3.9665 0.1431 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0105 -2.1292 -0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9279 -2.6871 0.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7435 -1.9932 0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6221 -0.7370 -0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6997 -0.1762 -0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8851 -0.8672 -0.8551 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4231 -0.0381 0.0255 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2154 -0.7149 -0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 -0.0214 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1523 -0.6505 0.0485 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1750 -1.9588 -0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3912 -2.6529 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3886 -3.9800 -0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1937 -4.6619 -0.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0042 -4.0200 -0.7791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0396 -2.6520 -0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2066 -1.9980 -0.3690 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0244 1.3300 0.4538 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3937 2.1462 0.7090 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0425 3.4971 0.9753 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1548 1.3634 1.6186 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2763 2.1465 -0.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1615 1.1238 -1.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8502 1.1216 -2.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6615 2.1472 -3.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7808 3.1725 -2.9197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0880 3.1720 -1.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5754 4.2906 -3.9089 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4163 2.1474 -4.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6478 -2.6272 -2.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6866 -4.1240 -2.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2523 -3.3645 -0.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8093 -1.3986 -1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2436 -2.1581 -2.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3385 -4.0653 -1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9042 -3.3058 -0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0214 -3.6616 0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9070 -2.4237 1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6036 0.8003 -1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7192 -0.4335 -1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4311 0.9221 0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3254 -2.1364 -0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3261 -4.5104 -0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2170 -5.7141 -1.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9234 -4.5612 -0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8716 1.7981 0.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3120 0.3248 -0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5387 0.3206 -2.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3998 3.9732 -1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2876 5.0905 -3.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7301 3.9142 -4.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5601 4.6760 -3.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3602 2.6776 -4.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6148 1.1200 -4.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8199 2.6448 -5.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 5 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 43 1 0 0 0 0 9 10 1 0 0 0 0 9 44 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 14 23 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 48 1 0 0 0 0 19 20 1 0 0 0 0 19 49 1 0 0 0 0 20 21 2 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 31 32 2 0 0 0 0 31 35 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 M END > ZINC02435840 $$$$ ZINC02453547 -OEChem-08230709453D 64 67 0 0 0 0 0 0 0999 V2000 1.2090 -1.8661 -11.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7159 -0.4782 -10.7768 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0165 0.5832 -11.6283 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2267 -0.4021 -11.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4161 -0.2317 -9.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9454 -1.0715 -8.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6748 -0.8514 -7.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8652 0.2212 -6.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 1.0611 -7.6227 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6125 0.8330 -8.9536 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5711 0.4630 -5.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2149 -0.0435 -4.1907 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6971 0.3818 -3.0941 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3152 1.1794 -3.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 1.2619 -4.7111 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4103 2.0389 -5.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9295 3.4607 -5.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2721 3.9715 -6.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0188 5.3311 -6.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5291 5.5677 -5.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0795 4.4313 -4.6913 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3316 1.9961 -2.1676 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5714 1.3994 -0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2979 1.9851 0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2371 2.7324 0.3720 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9039 1.6785 1.7980 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5044 2.3028 2.8904 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0250 3.5862 2.7565 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6230 4.2038 3.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6972 3.5441 5.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1683 2.2567 5.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5765 1.6432 4.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3324 4.2044 6.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3965 3.6296 7.2860 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8417 5.4453 6.0882 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4520 6.0334 7.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1327 -1.9203 -11.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4258 -2.0443 -12.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7073 -2.6223 -10.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3776 1.5720 -11.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2333 0.4050 -12.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0598 0.5290 -11.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7250 -1.1583 -10.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4435 -0.5803 -12.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 0.5867 -10.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5719 -1.9008 -8.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0882 -1.5078 -6.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3010 1.8901 -7.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2025 1.4848 -9.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5320 1.6005 -6.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3668 2.0271 -4.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0065 3.4447 -7.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4908 6.0421 -7.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5014 6.5116 -4.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6344 0.3119 -0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4747 1.7040 -0.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2025 1.0235 1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9633 4.0970 1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0306 5.1983 3.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2242 1.7441 6.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1680 0.6486 4.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2824 5.4088 7.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7112 6.1024 8.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8206 7.0305 7.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 47 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 48 1 0 0 0 0 10 49 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 52 1 0 0 0 0 19 20 2 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 20 54 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 M END > ZINC02453547 $$$$ ZINC02478224 -OEChem-08230709453D 66 69 0 1 0 0 0 0 0999 V2000 -1.7997 0.2774 2.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2397 0.3185 1.2281 N 0 0 3 0 0 0 0 0 0 0 0 0 0.1469 0.7440 1.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1893 2.2585 0.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6374 2.7029 0.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6781 4.1531 0.3901 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8571 4.7712 0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8877 4.1248 0.1584 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8978 6.2252 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0380 7.2955 0.9829 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0219 8.4142 0.3036 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8954 8.2382 -0.8825 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 6.9431 -1.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6484 6.3896 -2.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5842 5.4782 -3.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4301 4.9623 -4.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3436 5.3503 -5.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4148 6.2547 -4.6367 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5590 6.7698 -3.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5632 7.7299 -2.8393 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.3173 8.1545 -3.5659 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6243 8.0954 -1.6790 O 0 5 0 0 0 0 0 0 0 0 0 0 2.1940 4.8421 -6.3829 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0585 5.2822 -7.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3385 4.0762 -4.8379 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4268 3.7237 -3.9816 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1711 7.1366 2.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4911 6.1124 3.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6217 5.9654 4.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4195 6.8403 5.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0932 7.8632 4.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9722 8.0147 3.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5405 6.6958 6.5313 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0278 -0.0481 0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5001 -0.0043 -1.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2806 -0.3719 -2.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5893 -0.7733 -2.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1193 -0.8131 -0.7548 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3427 -0.4518 0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2522 1.2407 2.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5580 -0.5035 2.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0055 0.0646 3.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5541 0.2423 0.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7411 0.4832 1.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4049 2.5193 -0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2179 2.7602 1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2316 2.4421 1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0446 2.2012 -0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8565 4.6684 0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4252 5.1782 -2.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5747 6.5525 -5.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1465 5.0172 -6.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1040 6.3639 -7.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0589 4.8014 -8.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0751 3.0117 -4.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9964 4.6185 -3.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0391 3.2719 -3.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8659 5.4325 2.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 5.1698 4.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7137 8.5430 5.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4971 8.8126 2.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4796 0.3134 -1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8698 -0.3420 -3.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1989 -1.0560 -2.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1416 -1.1274 -0.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7574 -0.4827 1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 4 5 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 5 6 1 0 0 0 0 5 47 1 0 0 0 0 5 48 1 0 0 0 0 6 7 1 0 0 0 0 6 49 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 13 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 50 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 23 1 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 23 24 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 62 1 0 0 0 0 36 37 1 0 0 0 0 36 63 1 0 0 0 0 37 38 2 0 0 0 0 37 64 1 0 0 0 0 38 39 1 0 0 0 0 38 65 1 0 0 0 0 39 66 1 0 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC02478224 $$$$ ZINC02484145 -OEChem-08230709453D 69 73 0 1 0 0 0 0 0999 V2000 6.5188 9.8387 -4.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2997 9.3721 -2.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8393 7.9130 -2.6233 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5587 7.3054 -3.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7402 7.4086 -1.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4156 5.9800 -1.1862 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2776 5.3171 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4225 5.9051 1.0344 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9522 3.8848 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8709 2.7291 -0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 1.6723 -0.0360 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9253 1.9514 -0.0179 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6938 3.2733 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3835 3.9431 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2956 5.3305 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0584 5.9591 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1059 5.2535 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0929 3.8486 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1469 3.1638 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1641 1.7641 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2335 1.7461 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2866 3.1065 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3531 2.7590 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0247 3.7645 -0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4039 3.7921 -0.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1256 2.8203 -0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4600 1.8137 0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0775 1.7851 0.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1694 0.8620 1.2782 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4215 -0.1400 1.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3692 -1.1004 2.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8042 -2.2264 1.9675 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6777 -3.1047 2.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1077 -2.8626 3.8724 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6683 -1.7395 4.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7992 -0.8583 3.9324 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4844 2.8507 -0.0958 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1018 3.9110 -0.8282 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5587 7.8180 -3.2504 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8468 10.8782 -4.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2806 9.2177 -4.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5851 9.7527 -4.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5379 9.9932 -2.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2334 9.4581 -2.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9578 7.9575 -0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6935 7.5632 -0.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3001 5.5112 -2.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1977 5.9241 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0181 7.0383 0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0493 5.7791 0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 1.2325 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1521 1.1780 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2406 3.6127 0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4650 4.5222 -1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9227 4.5716 -1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5599 1.0075 1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7900 0.3327 2.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7970 -0.6822 1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4647 -2.4179 0.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0212 -3.9819 2.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7872 -3.5507 4.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0042 -1.5504 5.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4560 0.0191 4.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7919 4.8692 -0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1855 3.8179 -0.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7988 3.8549 -1.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8678 8.3350 -2.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 40 1 0 0 0 0 5 6 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 6 7 1 0 0 0 0 6 48 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 13 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 17 18 2 0 0 0 0 17 51 1 0 0 0 0 18 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 52 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 22 23 2 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 27 28 2 0 0 0 0 27 38 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 61 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 35 36 2 0 0 0 0 35 63 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 38 39 1 0 0 0 0 39 66 1 0 0 0 0 39 67 1 0 0 0 0 39 68 1 0 0 0 0 40 69 1 0 0 0 0 M END > ZINC02484145 $$$$ ZINC02484302 -OEChem-08230709453D 70 74 0 1 0 0 0 0 0999 V2000 5.9976 -8.4109 -0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4969 -8.4677 -0.9061 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7506 -9.4444 -2.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9910 -7.0747 -1.3017 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0376 -7.1318 -1.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1547 -6.5499 -2.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8581 -6.1668 -0.1596 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6484 -5.0789 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4722 -4.8508 -0.9340 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5151 -4.1688 1.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6498 -2.9804 1.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8892 -2.5169 2.4168 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7092 -3.1689 3.0137 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1777 -4.2087 2.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1820 -5.1960 2.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8642 -6.5576 2.7615 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8097 -7.4795 3.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0768 -7.0506 3.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3899 -5.6984 3.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4527 -4.7735 3.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7920 -3.3327 3.1285 N 0 3 0 0 0 0 0 0 0 0 0 0 12.8555 -2.9532 3.5850 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0078 -2.5268 2.6605 O 0 5 0 0 0 0 0 0 0 0 0 0 12.8140 -8.1426 3.9174 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8603 -9.2012 4.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7574 -8.8398 3.2713 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7062 -2.4326 0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0179 -2.4935 -1.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1397 -1.9831 -2.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9451 -1.4090 -1.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6283 -1.3454 -0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5080 -1.8510 0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4570 -0.7813 0.0842 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1973 -0.7502 1.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8641 -0.0936 1.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 -0.8585 1.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5096 -0.2562 2.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5817 1.1110 2.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5691 1.8759 2.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7920 1.2736 1.9302 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0824 -0.9073 -2.5925 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4704 -1.0057 -3.9643 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8169 -7.7151 0.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4622 -8.0741 -1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6457 -9.4033 -0.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0324 -8.8045 -0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8187 -9.4848 -2.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3986 -10.4368 -1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2151 -9.1075 -2.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2535 -7.2253 -3.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1080 -6.4928 -2.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5066 -5.5575 -2.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2013 -6.3487 0.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8820 -6.8881 2.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3713 -5.3700 3.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5438 -9.2340 5.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2808 -10.1598 3.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9475 -2.9400 -1.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3829 -2.0304 -3.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2657 -1.7987 1.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9814 -0.1832 1.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1795 -1.7683 1.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 -1.9267 1.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 -0.8538 2.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5377 1.5822 2.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5127 2.9441 2.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6911 1.8712 1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6055 -2.0543 -4.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6949 -0.5690 -4.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4068 -0.4689 -4.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 46 1 0 0 0 0 3 47 1 0 0 0 0 3 48 1 0 0 0 0 3 49 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 6 50 1 0 0 0 0 6 51 1 0 0 0 0 6 52 1 0 0 0 0 7 8 1 0 0 0 0 7 53 1 0 0 0 0 8 9 2 0 0 0 0 8 10 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 11 27 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 54 1 0 0 0 0 17 26 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 19 55 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 31 2 0 0 0 0 30 41 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 60 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 63 1 0 0 0 0 37 38 1 0 0 0 0 37 64 1 0 0 0 0 38 39 2 0 0 0 0 38 65 1 0 0 0 0 39 40 1 0 0 0 0 39 66 1 0 0 0 0 40 67 1 0 0 0 0 41 42 1 0 0 0 0 42 68 1 0 0 0 0 42 69 1 0 0 0 0 42 70 1 0 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC02484302 $$$$ ZINC02484483 -OEChem-08230709453D 66 69 0 0 0 0 0 0 0999 V2000 12.2072 -9.3767 4.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8925 -8.0113 4.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1867 -8.1390 3.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9731 -7.0287 3.7707 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5641 -5.8908 4.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7223 -4.9874 3.8292 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2826 -5.2233 2.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6953 -6.3768 1.8531 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5415 -7.2689 2.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3815 -4.2616 1.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8533 -4.3574 0.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0426 -3.1278 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1803 -2.5208 1.6147 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8983 -3.1212 2.3749 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2389 -2.6796 -0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6864 -2.9302 -1.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9384 -2.5125 -3.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7402 -1.8427 -2.8777 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2882 -1.5896 -1.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0373 -2.0018 -0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1134 -0.9324 -1.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7112 -0.7071 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 0.0285 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0063 -1.4324 -3.9456 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5290 -1.7250 -5.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0562 -5.4150 -0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9762 -5.3347 -1.2211 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2232 -6.4737 -0.4687 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4256 -7.5280 -1.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3515 -8.6042 -1.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0685 -8.0476 -1.5884 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8723 -10.0874 5.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2852 -9.2858 5.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9761 -9.7297 3.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1237 -7.6584 5.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6749 -7.1662 3.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8517 -8.8497 4.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9555 -8.4919 2.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9045 -5.7099 5.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4036 -4.0999 4.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3560 -6.5676 0.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8647 -8.1591 1.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6192 -3.4512 -2.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2866 -2.7071 -4.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6903 -1.8024 0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4678 -0.1105 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5989 -1.6640 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7587 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1654 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 1.9634 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6346 -2.8039 -5.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8476 -1.3440 -6.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5036 -1.2505 -5.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4897 -6.5377 0.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3558 -7.1005 -2.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4110 -7.9733 -1.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5536 -9.4306 -1.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3628 -8.9692 -0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3381 -8.6751 -1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 40 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 47 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 18 19 2 0 0 0 0 18 29 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 35 36 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 M END > ZINC02484483 $$$$ ZINC02484516 -OEChem-08230709453D 63 67 0 0 0 0 0 0 0999 V2000 -12.1991 3.5728 0.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5535 2.5375 0.1305 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1944 2.5441 0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4990 3.5276 0.8033 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1196 3.5375 0.7909 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4213 2.5582 0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1192 1.5725 -0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5020 1.5635 -0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1856 0.6002 -1.2650 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4111 -0.3736 -1.9677 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3327 -1.3520 -2.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7367 -2.4967 -1.9877 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5863 -3.3916 -2.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0233 -3.1472 -3.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6147 -2.0054 -4.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7696 -1.1077 -3.9376 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9388 2.5686 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0517 3.7488 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7772 3.1717 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9728 1.8440 0.0440 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1376 1.5331 0.0581 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4855 3.8769 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4352 5.2661 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2155 5.9281 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0325 5.2544 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0075 3.8497 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2282 3.1314 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2075 1.7318 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1897 1.7790 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2059 3.1404 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4157 5.1717 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5765 5.7670 -0.9668 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5717 5.8179 1.2545 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9348 7.2371 1.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0476 7.7230 2.7123 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7650 7.6559 3.3388 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.2799 3.4510 0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8943 3.5135 1.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9154 4.5434 0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0385 4.2869 1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5804 4.3044 1.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5810 0.8152 -1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7929 0.1241 -2.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7718 -0.9064 -1.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3918 -2.6898 -0.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9058 -4.2835 -2.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6841 -3.8483 -4.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9561 -1.8146 -5.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4504 -0.2157 -4.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3531 5.8350 0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2045 7.0080 0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8963 5.8055 0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1329 1.1749 0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1233 1.2361 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1458 3.6724 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4436 5.3433 2.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1676 7.8127 0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8919 7.3714 0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4036 8.7532 2.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7503 7.0902 3.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7614 7.9497 4.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 42 1 0 0 0 0 6 7 2 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 46 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 14 15 2 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 17 21 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 32 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 31 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 58 1 0 0 0 0 35 36 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 37 63 1 0 0 0 0 M END > ZINC02484516 $$$$ ZINC02486865 -OEChem-08230709453D 75 79 0 1 0 0 0 0 0999 V2000 -0.8610 -6.2242 4.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8859 -4.9489 3.7294 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9619 -4.6758 2.9035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9909 -3.5102 2.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9316 -2.6057 2.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1535 -2.8900 3.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1674 -4.0565 3.8214 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9558 -1.3548 1.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9914 -0.9808 0.9517 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1703 -0.6291 1.3196 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0879 0.8221 1.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1611 1.5028 2.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9886 1.6868 3.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9208 2.3073 4.4576 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2952 2.7522 4.9416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4441 2.5725 4.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3770 1.9482 2.9628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4768 -1.2915 1.3428 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0352 -1.0238 0.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2555 -0.8387 2.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4767 -1.7531 2.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0150 -3.0769 3.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0553 -3.5932 2.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2810 -2.7861 1.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3076 -3.3489 0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1008 -4.7295 0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8845 -5.5399 1.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8521 -4.9723 2.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9411 -5.3301 -0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6217 -4.6221 -0.9777 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1380 -6.6633 -0.2478 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1721 -7.2594 -1.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1873 -8.7530 -0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5637 -9.5796 -1.8111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5764 -10.9499 -1.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2131 -11.4978 -0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8388 -10.6772 0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8234 -9.2995 0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4505 -8.4662 1.1393 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3397 -1.2593 3.9049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2984 -1.7490 1.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3809 -7.0106 3.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3024 -6.0624 5.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8815 -6.5219 4.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7809 -5.3765 2.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8314 -3.2981 1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9784 -2.1963 3.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0043 -4.2756 4.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8555 1.0742 0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9171 1.1574 0.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9392 1.3429 2.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8184 2.4474 5.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3476 3.2400 5.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3942 2.9201 4.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2746 1.8080 2.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5833 0.1928 2.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6200 -0.9151 3.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2962 -2.7192 -0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7308 -6.6088 1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4579 -5.5990 2.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5950 -7.2282 0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1447 -6.8470 -0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9577 -7.0351 -2.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0653 -9.1550 -2.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0877 -11.5939 -2.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2205 -12.5685 -0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3358 -11.1057 1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4419 -7.5047 1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8944 -8.8491 1.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1959 -1.9223 4.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6901 -0.2490 3.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7479 -1.2548 4.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6774 -2.0923 0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6490 -0.7373 1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1545 -2.4144 1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 46 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 47 1 0 0 0 0 7 48 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 51 1 0 0 0 0 14 15 1 0 0 0 0 14 52 1 0 0 0 0 15 16 2 0 0 0 0 15 53 1 0 0 0 0 16 17 1 0 0 0 0 16 54 1 0 0 0 0 17 55 1 0 0 0 0 18 19 1 0 0 0 0 18 24 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 58 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 64 1 0 0 0 0 35 36 1 0 0 0 0 35 65 1 0 0 0 0 36 37 2 0 0 0 0 36 66 1 0 0 0 0 37 38 1 0 0 0 0 37 67 1 0 0 0 0 38 39 1 0 0 0 0 39 68 1 0 0 0 0 39 69 1 0 0 0 0 40 70 1 0 0 0 0 40 71 1 0 0 0 0 40 72 1 0 0 0 0 41 73 1 0 0 0 0 41 74 1 0 0 0 0 41 75 1 0 0 0 0 M END > ZINC02486865 $$$$ ZINC02487032 -OEChem-08230709453D 72 76 0 1 0 0 0 0 0999 V2000 6.2196 2.6195 -0.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9811 1.8818 -1.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8033 2.8593 -1.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6123 3.5285 0.0885 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4270 4.2310 0.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6105 2.4805 1.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0933 2.8091 2.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0783 1.8653 3.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5897 0.5849 3.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1021 0.2640 1.9745 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1146 1.2082 0.9484 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6255 0.8449 -0.2552 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5244 2.2175 4.7602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0802 3.3322 4.9558 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5112 1.3034 5.7505 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9615 1.6529 7.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0647 0.4643 7.9834 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9599 -0.3334 8.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0539 -1.4247 9.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2536 -1.7214 9.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3619 -0.9278 9.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2722 0.1664 8.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3927 0.9680 8.3715 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3363 4.2481 0.1038 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2980 5.6781 -0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4753 6.4769 1.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3703 6.8524 1.7945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5332 7.5814 2.9576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8005 7.9427 3.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9052 7.5717 2.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7425 6.8390 1.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1977 3.5945 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1214 4.0857 0.1287 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2575 2.2815 1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9931 1.2365 0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0441 0.0131 1.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3694 -0.1826 2.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6391 0.8453 2.9108 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5780 2.0784 2.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1405 3.0814 2.8374 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2737 1.2777 -2.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0487 1.9178 -0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4879 3.4099 -1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0044 3.0562 0.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8984 2.3165 -1.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0198 3.6163 -2.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6989 3.7995 2.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -0.1504 4.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4970 -0.7255 1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8656 0.4140 5.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5242 2.4871 7.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9152 1.9386 6.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0216 -0.1048 7.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1887 -2.0470 9.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3239 -2.5749 10.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2984 -1.1600 9.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3281 1.7336 7.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2356 0.7589 8.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1012 5.9181 -0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3379 5.9245 -0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3799 6.5733 1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6702 7.8709 3.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9277 8.5145 4.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8953 7.8539 2.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6056 6.5491 0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5207 1.3865 -0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6126 -0.7952 0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4142 -1.1434 2.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1150 0.6854 3.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3865 0.7610 -2.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5447 2.0719 -3.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0984 0.5697 -2.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 12 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 9 48 1 0 0 0 0 10 11 1 0 0 0 0 10 49 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 19 54 1 0 0 0 0 20 21 2 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 22 23 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 25 1 0 0 0 0 24 32 1 0 0 0 0 25 26 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 61 1 0 0 0 0 28 29 1 0 0 0 0 28 62 1 0 0 0 0 29 30 2 0 0 0 0 29 63 1 0 0 0 0 30 31 1 0 0 0 0 30 64 1 0 0 0 0 31 65 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 66 1 0 0 0 0 36 37 1 0 0 0 0 36 67 1 0 0 0 0 37 38 2 0 0 0 0 37 68 1 0 0 0 0 38 39 1 0 0 0 0 38 69 1 0 0 0 0 39 40 1 0 0 0 0 41 70 1 0 0 0 0 41 71 1 0 0 0 0 41 72 1 0 0 0 0 M END > ZINC02487032 $$$$ ZINC02529346 -OEChem-08230709453D 64 66 0 0 0 0 0 0 0999 V2000 4.1655 -0.6365 -3.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9816 0.8785 -3.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7133 1.2569 -5.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8749 1.2830 -2.7844 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8717 2.5653 -2.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8443 3.4543 -2.7749 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8392 4.7592 -2.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8655 5.1910 -1.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8891 4.3227 -1.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8853 2.9980 -1.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8454 2.0619 -0.9778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8424 0.9110 -1.3706 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1046 2.4836 -0.1198 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1331 1.6162 0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9001 0.2508 0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9154 -0.6029 0.7306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1683 -0.1016 1.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4112 1.2566 0.9555 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3967 2.1217 0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6403 3.4981 0.4930 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6806 4.0379 1.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3512 3.3474 1.9016 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0059 5.4662 0.9852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2346 6.2646 0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5460 7.5972 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6157 8.1523 0.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3832 7.3759 1.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0868 6.0317 1.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8395 5.2678 2.5059 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8454 5.9370 3.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1096 6.0926 2.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1675 5.1160 4.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7309 8.4407 -0.9264 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.0011 9.6200 -1.0670 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7899 7.9555 -1.5286 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8712 6.5928 -0.9632 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7305 7.3639 -1.3513 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0165 6.9753 -0.1842 O 0 5 0 0 0 0 0 0 0 0 0 0 3.2611 -1.1378 -3.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0096 -0.9450 -4.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3566 -0.9061 -2.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8859 1.3798 -3.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8089 0.7556 -5.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 2.3362 -5.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5574 0.9484 -5.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6064 3.1253 -3.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5985 5.4477 -2.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1299 4.6646 -0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0757 3.3881 0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0759 -0.1446 0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7312 -1.6653 0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9593 -0.7737 1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3910 1.6445 1.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0603 4.0632 -0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3975 5.8370 -0.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8503 9.1986 0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2152 7.8160 2.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4825 6.9215 3.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8801 6.6775 1.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4724 5.1081 2.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8768 6.6030 3.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2669 5.0052 5.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9348 5.6264 5.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5303 4.1315 4.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 42 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 47 1 0 0 0 0 8 9 2 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 48 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 49 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 17 18 2 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 54 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 33 1 0 0 0 0 26 27 2 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 M CHG 4 33 1 35 -1 36 1 38 -1 M END > ZINC02529346 $$$$ ZINC02553068 -OEChem-08230709453D 62 65 0 0 0 0 0 0 0999 V2000 -8.8847 -1.3794 -0.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1559 -1.1905 -1.7657 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9093 -0.6623 -1.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3993 -0.3332 -0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1328 0.1972 -0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3628 0.4165 -1.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8763 0.0851 -2.7027 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1444 -0.4521 -2.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6471 -0.7756 -4.0290 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8088 -0.5329 -5.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0096 0.9903 -1.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3463 1.1922 -2.3255 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5085 1.2909 -0.1132 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2138 1.6971 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2009 0.7597 0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1086 1.1205 0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4901 2.4664 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8410 2.8504 0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1737 4.1632 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1946 5.1345 -0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8748 4.7972 -0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4970 3.4565 -0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9061 3.0500 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9690 4.0445 -0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2064 3.6608 -0.5146 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2052 4.5937 -0.8226 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4993 4.2172 -0.8313 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7934 3.0526 -0.6609 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5810 5.2429 -1.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8583 4.6032 -1.0186 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9489 5.3928 -1.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7932 6.7564 -1.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9030 7.5561 -1.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1691 7.0003 -1.5764 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3272 5.6427 -1.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2200 4.8378 -1.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3900 3.3845 -0.9586 N 0 3 0 0 0 0 0 0 0 0 0 0 -11.5063 2.8977 -0.9403 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4135 2.6755 -0.7934 O 0 5 0 0 0 0 0 0 0 0 0 0 -9.8617 -1.8069 -0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3337 -2.0563 0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0146 -0.4189 -0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9951 -0.4976 0.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7369 0.4482 0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2827 0.2485 -3.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5693 0.5291 -5.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8884 -1.1083 -5.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3291 -0.8345 -6.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4635 -0.2819 0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8651 0.3644 0.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6112 2.1082 0.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2127 4.4556 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4848 6.1690 -0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1250 5.5599 -0.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7220 5.0940 -0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9654 5.5105 -1.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5317 5.9981 -0.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4382 5.7176 -2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8048 7.1916 -1.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7821 8.6169 -1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0359 7.6280 -1.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3171 5.2111 -1.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 23 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 20 21 2 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 35 2 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 M CHG 2 37 1 39 -1 M END > ZINC02553068 $$$$ ZINC02553766 -OEChem-08230709453D 65 68 0 1 0 0 0 0 0999 V2000 -7.0199 5.4206 -0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8687 4.0915 -1.4023 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6173 4.2844 -2.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7711 3.2808 -0.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0332 2.2304 -0.2150 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4984 3.7226 -0.7989 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4942 3.0226 -0.1175 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2709 3.4616 -0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1983 2.6707 0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1905 3.1232 0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5451 4.3164 -0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8520 4.7027 -0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8410 3.9262 0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5307 2.7606 0.9921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1935 2.3312 1.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8353 1.1327 1.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4611 0.7265 1.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4827 1.4691 1.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7634 1.0222 1.1963 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2022 0.2788 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4945 0.1162 -0.8130 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5410 -0.3372 0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3330 -0.1998 1.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5861 -0.7708 1.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0606 -1.4934 0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2734 -1.6397 -0.8308 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0187 -1.0647 -0.8827 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7412 -2.3481 -1.8933 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8816 -2.4570 -3.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2939 -2.0593 0.3599 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0470 -1.8702 1.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0979 3.3658 -1.3351 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0550 3.6878 -2.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2534 2.9893 -2.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2267 3.3218 -3.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0030 4.3428 -4.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8074 5.0370 -4.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8331 4.7118 -3.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0454 4.6935 -5.0869 N 0 3 0 0 0 0 0 0 0 0 0 0 -11.8496 5.5930 -5.8844 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.0990 4.0827 -5.1044 O 0 5 0 0 0 0 0 0 0 0 0 0 -6.0823 5.9741 -0.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8138 6.0070 -1.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2713 5.2276 0.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2776 4.5252 -1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0426 4.4075 -0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2125 4.9272 -0.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1243 5.6235 -0.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8694 4.2538 0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3082 2.1692 1.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5994 0.5277 2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7058 -0.1989 2.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9647 0.3579 2.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1990 -0.6598 2.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4079 -1.1773 -1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3748 -3.0456 -3.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6615 -1.4616 -3.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9529 -2.9468 -2.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2069 -0.8046 1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0101 -2.3721 1.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4984 -2.2896 2.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4270 2.1890 -1.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1615 2.7813 -3.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6352 5.8343 -4.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8995 5.2546 -3.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 32 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 46 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 47 1 0 0 0 0 12 13 1 0 0 0 0 12 48 1 0 0 0 0 13 14 2 0 0 0 0 13 49 1 0 0 0 0 14 15 1 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 25 26 2 0 0 0 0 25 30 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 36 37 2 0 0 0 0 36 39 1 0 0 0 0 37 38 1 0 0 0 0 37 64 1 0 0 0 0 38 65 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 M CHG 2 39 1 41 -1 M END > ZINC02553766 $$$$ ZINC02586500 -OEChem-08230709453D 62 65 0 0 0 0 0 0 0999 V2000 2.2730 1.3051 -1.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1999 2.1127 -0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0962 1.3439 -0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1558 0.2570 -1.1049 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 1.8666 0.0178 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4140 1.2022 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4498 -0.1880 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6541 -0.8486 -0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8473 -0.1207 -0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8110 1.2792 -0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5999 1.9347 -0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5613 3.2939 -0.1435 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8125 3.9789 -0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5696 5.4894 -0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1334 -0.8237 -0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1660 -0.1917 -0.4091 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1704 -2.3302 -0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8868 -2.8917 -0.4563 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.6402 -4.6362 -0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6898 -5.4450 -0.5096 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5025 -6.7626 -0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1848 -7.2535 -0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1793 -6.3876 -0.3285 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4064 -5.1211 -0.3522 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9248 -8.7120 -0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8183 -9.5730 0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5732 -10.9309 0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4384 -11.4374 -0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5456 -10.5877 -0.9648 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7826 -9.2285 -0.9885 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6531 -7.6923 -0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5307 -8.8992 -1.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6043 -9.7634 -1.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8039 -9.4293 -0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9330 -8.2310 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8647 -7.3612 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2105 1.8611 -1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4166 0.3496 -0.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9565 1.1291 -2.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0564 3.0681 -1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5165 2.2887 0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1275 2.7047 0.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5303 -0.7506 -0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6790 -1.9284 -0.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7288 1.8446 -0.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3141 3.7051 -1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4384 3.6993 0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0680 5.7632 0.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9437 5.7691 -1.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5239 6.0119 -0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6503 -2.6763 -1.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7304 -2.7046 0.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7023 -9.1782 0.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2666 -11.5992 0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2489 -12.5006 -0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6616 -10.9889 -1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0851 -8.5661 -1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5960 -9.1591 -1.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5095 -10.7003 -1.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6428 -10.1068 -0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8718 -7.9759 0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9666 -6.4262 0.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 42 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 31 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 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 34 35 2 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 M END > ZINC02586500 $$$$ ZINC02609409 -OEChem-08230709453D 62 64 0 0 0 0 0 0 0999 V2000 4.5004 15.9801 1.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3233 14.4659 1.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6963 13.7907 0.9985 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4298 14.1091 2.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5128 14.3115 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5218 12.2993 0.8714 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6313 11.4747 0.8413 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4740 10.1072 0.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2016 9.5614 0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0902 10.3913 0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2525 11.7577 0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0442 8.2164 0.5234 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7051 7.7247 0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7286 6.1999 0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2948 5.6734 0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3179 4.1715 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3768 3.5803 0.0909 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1618 3.4852 0.0092 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1769 2.0861 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1332 1.3997 0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1451 0.0187 0.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2064 -0.6807 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2525 -0.0002 -0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2352 1.3808 -0.7301 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2254 -2.4426 0.0035 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5845 -2.8544 -1.1960 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5510 -2.8348 0.3324 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2599 -2.9439 1.2521 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1003 -2.6788 1.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8035 -2.0430 0.3083 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1068 -1.8794 0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7117 -2.3707 1.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3150 -3.0915 2.3962 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5223 16.4611 1.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0230 16.2069 2.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0822 16.3511 0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8008 14.2391 0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7416 14.0949 1.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4079 13.6281 2.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5560 15.1878 2.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8481 13.7381 3.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9903 14.0847 -1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6390 15.3902 -0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4910 13.8305 -0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6217 11.9001 0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3409 9.4635 0.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0987 9.9692 0.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3875 12.4038 0.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2157 8.1524 -0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1565 8.0083 1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2180 5.7721 1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2772 5.9163 -0.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8054 6.1012 -0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7462 5.9570 1.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3193 3.9613 -0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 1.9453 1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8886 -0.5157 1.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4796 -0.5493 -1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5096 1.9117 -1.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6463 -3.4231 2.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6769 -1.3614 -0.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7516 -2.3360 1.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 37 1 0 0 0 0 2 38 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 4 41 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 47 1 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 15 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 16 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 55 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 56 1 0 0 0 0 21 22 1 0 0 0 0 21 57 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 25 26 2 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 29 33 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 M END > ZINC02609409 $$$$ ZINC02617749 -OEChem-08230709453D 63 65 0 0 0 0 0 0 0999 V2000 2.4965 -8.6354 -2.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2515 -8.2389 -2.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2706 -8.9403 -0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0018 -8.6566 -2.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2408 -6.7459 -1.9319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2230 -5.8993 -3.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2132 -4.5303 -2.8395 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2212 -4.0053 -1.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2448 -4.8569 -0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2483 -6.2252 -0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2115 -2.6590 -1.3705 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2206 -2.1895 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2078 -0.6825 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 1.3754 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1843 2.0865 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3972 1.3959 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4019 0.0164 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1718 3.5649 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1141 4.1637 0.0224 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3332 4.2487 0.0021 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3208 5.7136 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7588 6.2359 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7461 7.7428 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7347 8.4401 -1.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7186 9.8223 -1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7230 10.5074 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7396 9.8102 1.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7514 8.4279 1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7068 12.2693 0.0297 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1416 12.6766 -1.2088 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1630 12.6640 1.2818 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2842 12.7735 0.0187 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3894 -8.3378 -2.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -9.7152 -3.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4829 -8.1357 -3.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3836 -8.6578 -0.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2783 -10.0201 -0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1635 -8.6427 -0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0154 -8.1569 -3.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0060 -9.7365 -3.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8887 -8.3741 -2.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2172 -6.3085 -4.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1990 -3.8694 -3.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2556 -4.4506 0.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2615 -6.8886 0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1186 -2.5478 0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3388 -2.5630 0.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 -0.5556 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9585 1.9038 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3299 1.9403 -0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3396 -0.5192 -0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1773 3.7709 -0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7956 6.0771 -0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8122 6.0681 0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2840 5.8725 0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2674 5.8815 -0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7350 7.9048 -2.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7052 10.3670 -2.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7431 10.3455 2.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7644 7.8833 2.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5211 13.6162 -0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9712 12.2261 0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 40 1 0 0 0 0 4 41 1 0 0 0 0 4 42 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 44 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 45 1 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 58 1 0 0 0 0 26 27 1 0 0 0 0 26 59 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 30 31 2 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 M END > ZINC02617749 $$$$ ZINC02629625 -OEChem-08230709453D 64 68 0 0 0 0 0 0 0999 V2000 -0.2241 1.2649 -1.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7886 0.6260 -0.5872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9979 1.2503 -0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9301 0.6618 0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6550 -0.5528 1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4480 -1.1822 0.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5094 -0.5938 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -1.2283 -0.2217 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7982 -2.6062 -0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9824 -3.2056 -0.2764 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0633 -4.5239 -0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9711 -5.2521 -0.0817 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2158 -4.6598 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3018 -3.3347 -0.0184 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -5.4210 0.1879 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4051 -5.1986 -0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1342 -5.3981 1.2851 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.6491 -6.1883 0.8544 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0471 -6.5037 -0.3581 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2001 -7.0689 -0.3120 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6113 -7.1503 0.9323 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6277 -6.5933 1.7198 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6305 -6.4659 3.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5958 -5.6874 3.7409 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6007 -5.5614 5.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6417 -6.2115 5.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6725 -6.9922 5.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6716 -7.1227 3.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7308 -7.6308 5.9992 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7671 -8.4148 5.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6479 -6.0870 7.2317 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6719 -5.2704 7.8035 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8856 -7.7349 1.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0370 -8.1070 2.7371 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2310 -8.6468 3.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2729 -8.8307 2.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1276 -8.4689 0.9494 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9409 -7.9227 0.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8832 1.9098 -0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2916 1.8584 -2.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8134 0.4887 -1.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2157 2.1990 -0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8751 1.1518 0.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 -1.0096 1.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2338 -2.1306 1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5036 -0.7008 -0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2203 -4.9887 0.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2921 -6.3883 0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0635 -4.5876 -0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2783 -6.1775 -0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3440 -5.1800 3.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3530 -4.9558 5.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9232 -7.7321 3.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2767 -9.1977 4.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2129 -7.7763 4.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0765 -8.8685 6.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5854 -4.2551 7.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6489 -5.6769 7.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5623 -5.2564 8.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2228 -7.9685 3.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3511 -8.9311 4.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2039 -9.2582 2.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9449 -8.6148 0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8287 -7.6408 -0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 5 6 2 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 33 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 51 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 26 27 2 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 36 37 2 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 37 63 1 0 0 0 0 38 64 1 0 0 0 0 M END > ZINC02629625 $$$$ ZINC02639584 -OEChem-08230709453D 66 69 0 1 0 0 0 0 0999 V2000 -0.6340 -0.2255 -0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3173 -0.2125 0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3234 0.5337 2.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1276 1.8962 2.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7184 2.5834 3.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4995 1.9034 4.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6897 0.5353 4.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1014 -0.1463 3.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0776 2.5763 5.2179 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8384 3.9834 5.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5538 4.5548 6.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7680 5.0270 6.5068 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0644 5.4299 7.6907 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0428 5.2436 8.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0468 4.6792 7.7498 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7122 4.2877 8.2101 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0422 4.7618 7.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5218 4.7339 9.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5698 2.7900 8.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3950 1.9722 8.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2674 0.5983 8.7875 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3081 0.0424 7.9618 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5203 0.8603 7.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 2.2341 7.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9707 5.6457 10.2079 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6290 6.3330 10.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8007 6.7578 11.8752 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8913 6.6105 12.6641 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9647 7.3016 12.2825 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0918 7.7817 13.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4664 7.1156 14.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5858 7.5898 15.9217 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3450 8.7354 16.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9762 9.3990 15.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8484 8.9226 13.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4795 9.2437 17.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1401 10.2408 17.7728 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8701 8.6026 18.5709 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5645 -0.7193 0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8445 0.7987 -0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1706 -0.7651 -1.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5278 -1.2366 1.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2478 0.2813 0.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4841 2.4244 1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5688 3.6484 3.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2976 0.0038 4.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2495 -1.2113 2.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7680 4.1656 5.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2089 4.4611 4.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2763 4.2598 10.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4711 4.4426 10.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6248 5.8172 9.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1417 2.4066 9.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9148 -0.0407 9.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2061 -1.0309 7.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2697 0.4260 6.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0372 2.8731 6.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7589 7.1964 9.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3737 5.5761 10.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7141 7.3588 11.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8832 6.2280 14.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0967 7.0746 16.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5634 10.2848 15.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3356 9.4351 13.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3432 7.8071 18.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9585 8.9366 19.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 44 1 0 0 0 0 5 6 1 0 0 0 0 5 45 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 46 1 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 48 1 0 0 0 0 10 49 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 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 22 23 2 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 33 34 2 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 M END > ZINC02639584 $$$$ ZINC02639585 -OEChem-08230709453D 66 69 0 1 0 0 0 0 0999 V2000 4.8510 -0.4720 -0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3429 -0.1261 0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9495 0.4397 0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8560 -0.4041 0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5777 0.1122 0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3916 1.4786 0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4904 2.3232 0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 1.8019 0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8648 1.9883 0.3351 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9808 3.4042 0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4371 3.7827 0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1503 3.8708 -0.9905 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3548 4.2134 -0.7012 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4736 4.3730 0.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2531 4.1031 1.1460 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8927 4.1474 2.5652 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8685 3.7963 2.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8414 3.2485 3.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0034 5.5639 3.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9351 6.4307 2.9323 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0383 7.7313 3.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2064 8.1624 3.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2729 7.2940 4.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1713 5.9947 3.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9321 4.8456 1.4649 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.0827 5.0146 0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4371 5.4251 0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6075 5.5874 1.7857 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4588 5.6119 -0.2628 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.6878 6.0748 0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1487 5.6757 1.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3594 6.1347 1.9243 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1305 6.9941 1.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6670 7.3888 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4530 6.9303 -0.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4314 7.4841 1.6331 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1010 8.2320 0.9471 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.8770 7.1024 2.8464 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8589 -0.8812 -0.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1899 -1.2099 -1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8664 0.4288 -1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0041 0.6118 1.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3276 -1.0269 1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0014 -1.4677 0.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2761 -0.5474 0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3481 3.3872 0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6224 2.4590 0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5250 3.9017 1.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4718 3.7129 -0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7613 2.2240 2.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5732 3.2815 4.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8656 3.5997 3.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0211 6.0928 2.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2052 8.4099 3.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2861 9.1778 4.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1855 7.6308 4.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0044 5.3163 3.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7121 5.7734 -0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1667 4.0608 -0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3393 5.4243 -1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5542 5.0083 2.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7148 5.8278 2.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2604 8.0531 -0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0940 7.2352 -1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3428 6.5057 3.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7319 7.4245 3.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 44 1 0 0 0 0 5 6 1 0 0 0 0 5 45 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 46 1 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 48 1 0 0 0 0 10 49 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 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 22 23 2 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 33 34 2 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 M END > ZINC02639585 $$$$ ZINC02644281 -OEChem-08230709453D 65 69 0 1 0 0 0 0 0999 V2000 -5.4191 1.9834 -8.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3714 1.6198 -7.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1686 2.4327 -6.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2091 2.1027 -5.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4471 0.9527 -5.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6495 0.1415 -6.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6146 0.4744 -7.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4753 0.6158 -4.4911 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7008 0.8664 -3.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8731 0.7313 -2.1272 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2531 1.0164 -0.8962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5210 1.4490 -0.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1454 1.4374 -2.3696 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3003 0.8584 0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9684 1.2367 1.4931 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2495 1.1519 2.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9041 0.7723 2.5918 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8628 1.5199 3.9192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1882 1.9625 3.9642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7587 2.2995 5.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0153 2.2109 6.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6953 1.7773 6.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1188 1.4328 5.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2414 1.6679 7.7897 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5671 0.9716 8.7282 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5385 1.2197 7.4212 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4202 3.2085 8.3701 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.2644 3.6267 9.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8752 5.0083 9.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2488 6.0065 9.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1637 5.4849 8.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2210 4.1349 7.6931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0812 3.6861 6.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8774 4.5847 6.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8179 5.9311 6.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9645 6.3793 7.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5798 2.5490 7.5291 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9399 2.9864 7.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9721 2.6093 -9.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8158 1.0749 -8.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2270 2.5292 -7.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7616 3.3263 -6.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0515 2.7377 -4.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0555 -0.7507 -6.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7758 -0.1584 -8.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 0.2066 -4.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0173 1.7256 0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0222 -0.1807 0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5679 1.4992 0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7651 2.0355 3.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7838 2.6375 5.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9067 1.0953 5.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0518 2.9138 9.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4517 3.6829 10.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4339 5.3224 10.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5427 4.9622 8.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8216 6.1664 9.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1824 6.9545 8.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1266 2.6342 6.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5461 4.2362 5.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4398 6.6342 5.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9221 7.4321 7.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0225 3.8741 6.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5675 2.1939 7.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2671 3.2247 8.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 52 1 0 0 0 0 24 25 2 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 27 32 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 34 35 2 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 38 63 1 0 0 0 0 38 64 1 0 0 0 0 38 65 1 0 0 0 0 M END > ZINC02644281 $$$$ ZINC02651355 -OEChem-08230709453D 62 67 0 0 0 0 0 0 0999 V2000 -6.8505 -8.6778 -4.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6964 -7.6505 -3.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0357 -7.8977 -3.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8122 -6.9561 -2.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2513 -5.7642 -2.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9120 -5.5126 -2.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1301 -6.4545 -2.9224 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7745 -6.2013 -3.1537 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2981 -4.9051 -3.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9914 -4.6722 -3.2215 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5344 -3.4331 -3.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3726 -2.4196 -3.0514 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6809 -2.6442 -2.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1438 -3.8891 -2.9871 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5553 -1.5854 -2.8165 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0539 -3.1743 -3.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3169 -3.1703 -1.6397 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -2.8550 -2.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8508 -2.6810 -3.2650 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1184 -2.4778 -3.2072 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5198 -2.5036 -1.9577 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4091 -2.7423 -1.1815 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3573 -2.8577 0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8981 -4.2010 0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0742 -5.3111 0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5657 -6.5456 1.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8865 -6.6730 1.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7165 -5.5547 1.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2170 -4.3207 1.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9574 -5.9380 1.8952 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7673 -7.2160 2.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -7.7558 1.8762 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9041 -2.3120 -1.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1383 -1.7083 -0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4324 -1.5368 0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4971 -1.9518 -0.5726 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2720 -2.5465 -1.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9827 -2.7287 -2.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4121 -9.3547 -3.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4717 -9.2455 -4.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0557 -8.1763 -4.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4766 -8.8277 -3.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8591 -7.1520 -2.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8605 -5.0309 -1.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4737 -4.5832 -1.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1686 -6.9358 -3.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2166 -0.6768 -2.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5086 -1.7498 -2.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8886 -2.2067 -3.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5922 -3.9572 -3.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -2.7615 0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9602 -2.0681 0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0443 -5.2136 0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9199 -7.4111 1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8585 -3.4519 1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5797 -7.0910 3.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6329 -7.8581 2.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3082 -1.3796 0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6148 -1.0735 1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5084 -1.8111 -0.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1075 -2.8685 -2.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8084 -3.1931 -3.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 5 6 2 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 33 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 32 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 58 1 0 0 0 0 35 36 1 0 0 0 0 35 59 1 0 0 0 0 36 37 2 0 0 0 0 36 60 1 0 0 0 0 37 38 1 0 0 0 0 37 61 1 0 0 0 0 38 62 1 0 0 0 0 M END > ZINC02651355 $$$$ ZINC02654907 -OEChem-08230709453D 63 66 0 0 0 0 0 0 0999 V2000 -0.6316 3.7890 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4095 3.1603 1.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6166 3.4510 2.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8499 3.7537 2.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2424 1.6700 1.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7900 1.1652 0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9459 -0.2001 0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0646 -1.0661 1.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9712 -0.5559 1.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1217 0.8103 1.9594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2195 -2.4498 0.9139 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4521 -2.9808 0.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4309 -2.2722 0.8940 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6140 -4.4550 0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3750 -4.8577 0.4092 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2736 -6.5897 0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3012 -7.3830 -0.0697 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8454 -8.6481 -0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4738 -9.8723 -0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7136 -11.0062 -0.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3296 -10.9377 -0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6955 -9.7332 -0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4446 -8.5833 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1291 -7.2894 0.0027 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5049 -12.5526 -0.9936 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5625 -13.3672 -1.6774 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7872 -12.2569 -1.5299 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7605 -13.2609 0.4813 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6741 -13.5620 1.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4726 -13.9812 0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4027 -14.2826 1.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5233 -14.1578 2.9516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7163 -13.7354 3.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7947 -13.4360 2.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 -13.0196 3.2397 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0191 -12.9137 4.6639 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5288 3.3662 -0.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7525 4.8669 0.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2283 3.5818 -0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4584 3.0031 3.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7375 4.5289 2.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5138 3.0283 1.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7098 3.5466 1.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7290 4.8316 2.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0081 3.3058 3.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4777 1.8391 0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7522 -0.5938 -0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6584 -1.2268 2.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9267 1.2077 2.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5601 -3.0268 0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1628 -5.0236 1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1218 -4.7101 -0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5516 -9.9303 -0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7434 -11.8330 -0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6169 -9.6876 -0.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6632 -13.4671 0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3744 -14.0756 -0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4689 -14.6125 1.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6834 -14.3904 3.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8071 -13.6386 4.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0087 -12.5725 4.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2687 -12.1992 5.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8187 -13.8887 5.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 47 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 48 1 0 0 0 0 10 49 1 0 0 0 0 11 12 1 0 0 0 0 11 50 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 16 1 0 0 0 0 16 24 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 53 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 21 22 2 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 25 26 2 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 M END > ZINC02654907 $$$$ ZINC02659407 -OEChem-08230709453D 66 69 0 0 0 0 0 0 0999 V2000 -9.3803 -8.5183 -2.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8838 -8.2705 -1.8773 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6594 -7.5473 -0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1629 -7.2996 -0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9419 -6.5873 0.9613 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7403 -7.3174 2.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5370 -6.6678 3.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5352 -5.2795 3.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7433 -4.5492 2.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9407 -5.2051 1.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3304 -4.6193 4.5793 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8178 -4.5726 5.2516 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3242 -5.9051 5.2339 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9291 -3.8173 6.4500 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7923 -3.6413 4.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0179 -4.2919 3.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2104 -3.5682 2.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1759 -2.1910 2.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9503 -1.5288 3.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7634 -2.2652 4.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9143 -0.0539 3.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5938 0.5205 4.3099 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1283 0.6541 2.6463 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0228 2.0431 2.7929 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0613 2.7631 3.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9574 4.1345 3.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8176 4.7922 3.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2244 4.0822 2.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1288 2.7058 2.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1820 1.9852 1.7952 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1794 2.8898 1.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2811 2.0610 0.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8557 1.1763 1.5048 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9119 0.2807 2.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8069 1.0914 2.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5402 -9.0334 -3.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7589 -9.1332 -1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9081 -7.5646 -2.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5052 -7.6556 -2.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3560 -9.2242 -1.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0380 -8.1623 0.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1872 -6.5937 -0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7843 -6.6847 -1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6351 -8.2533 -0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7414 -8.3968 2.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3792 -7.2386 4.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7470 -3.4697 2.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0985 -4.6379 0.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0743 -4.1881 5.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0445 -5.3695 3.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6088 -4.0821 1.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5484 -1.6269 1.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3682 -1.7586 4.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6357 0.2017 1.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9529 2.2527 3.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7690 4.6940 3.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7416 5.8638 3.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1128 4.5992 2.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6141 3.5116 1.9874 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7002 3.5241 0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0524 2.7261 0.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8556 1.4800 -0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4749 -0.3521 1.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4162 -0.3423 2.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0553 0.4136 3.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2362 1.6839 3.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 46 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 47 1 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 11 49 1 0 0 0 0 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 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 19 2 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 53 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 27 28 2 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 30 35 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 M END > ZINC02659407 $$$$ ZINC02661091 -OEChem-08230709453D 60 63 0 0 0 0 0 0 0999 V2000 5.4171 3.8569 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6435 5.0097 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2676 4.9346 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6423 3.6929 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4314 2.5277 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8249 2.6258 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4880 1.4102 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2483 1.9645 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3507 3.3100 0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 1.2124 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 -1.1906 1.8703 0.0179 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4493 1.1206 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6256 2.0990 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9203 1.3278 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5228 0.9855 -1.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7081 0.2744 -1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2958 -0.0866 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6961 0.2602 1.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5085 0.9676 1.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8090 -0.9893 0.0384 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.8820 -1.6629 -1.2107 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8692 -1.6780 1.2800 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0399 0.1184 0.0515 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8237 -0.0589 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9423 -0.6400 -1.7388 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3461 -2.4012 -1.5783 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7268 -2.5514 -0.9364 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0674 -4.0369 -0.8011 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0754 -4.6866 -2.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6947 -4.5363 -2.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3541 -3.0509 -2.9635 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4943 3.9340 -0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1255 5.9762 -0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6764 5.8383 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4314 1.7322 -0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2038 2.8402 0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5028 0.4981 -0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4943 0.4884 0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5721 2.7215 0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5806 2.7312 -0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0655 1.2708 -2.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1765 0.0031 -2.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1552 -0.0218 2.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0399 1.2386 2.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8892 -0.0954 -0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9116 0.9810 0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7770 -0.2174 0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0418 -0.6139 0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5993 -2.8896 -0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4736 -2.0630 -1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7211 -2.0885 0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3206 -4.5252 -0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0510 -4.1439 -0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3181 -5.7448 -2.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8222 -4.1982 -2.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9480 -5.0247 -2.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7005 -4.9992 -3.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3705 -2.9438 -3.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1009 -2.5625 -3.5895 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 33 1 0 0 0 0 2 3 2 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 35 1 0 0 0 0 4 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 36 1 0 0 0 0 7 8 2 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 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 37 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 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 20 45 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 46 1 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 25 49 1 0 0 0 0 26 27 1 0 0 0 0 27 32 1 0 0 0 0 27 28 1 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 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 M END > ZINC02661091 $$$$ ZINC02687037 -OEChem-08230709453D 65 68 0 0 0 0 0 0 0999 V2000 -3.7564 8.0075 -0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2137 7.3511 -2.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8568 5.9158 -1.8175 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8038 4.9222 -1.9855 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4798 3.6057 -1.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2012 3.2803 -1.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2539 4.2814 -1.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5829 5.5952 -1.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8700 1.9485 -1.0199 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9922 1.6565 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5665 2.5410 0.6788 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5439 0.2680 0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7399 -0.0202 0.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0976 -1.4335 0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2807 -1.7963 1.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5939 -3.1300 1.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7431 -4.1093 1.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5712 -3.7645 0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2388 -2.4300 0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9061 -2.0768 -0.4081 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4595 -0.8764 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7483 -0.7408 0.0779 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2774 0.4528 0.5859 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9170 0.6827 0.6216 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1409 1.9035 1.3134 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3873 0.4589 -0.7005 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6007 -0.5961 1.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9925 -1.7900 1.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5248 -2.7949 1.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6738 -2.6025 3.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2868 -1.4067 3.7684 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7505 -0.4034 2.9831 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2576 -3.6966 4.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5283 -3.1867 4.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5988 -4.9032 3.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2384 -4.1108 5.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9960 7.9721 -0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0145 9.0457 -1.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6451 7.4723 -0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3250 7.8863 -2.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9741 7.3865 -2.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7979 5.1759 -2.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2197 2.8301 -1.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2602 4.0322 -0.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8456 6.3736 -1.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2720 1.2348 -1.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4596 0.7649 0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9453 -1.0356 1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5071 -3.4135 2.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9982 -5.1512 1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0849 -4.5351 0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6833 1.1446 0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8796 -1.9389 -0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8269 -3.7293 1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4032 -1.2564 4.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4481 0.5309 3.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2544 -2.8917 3.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9506 -3.9781 5.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2852 -2.3272 5.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6936 -5.2664 2.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0211 -5.6945 3.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3249 -4.6081 2.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9953 -3.2513 5.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6607 -4.9022 5.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3331 -4.4741 4.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 5 43 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 44 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 9 46 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 21 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 17 18 2 0 0 0 0 17 50 1 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 24 25 2 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 M END > ZINC02687037 $$$$ ZINC02690520 -OEChem-08230709453D 64 68 0 0 0 0 0 0 0999 V2000 4.6118 9.9913 5.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6002 9.5066 4.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7316 8.6646 3.7968 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8715 8.1460 2.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9400 8.4410 1.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0865 7.9172 0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1551 7.0898 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0881 6.7915 0.9785 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9502 7.3178 2.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8669 7.0250 3.2139 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9475 6.1679 2.8401 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8686 5.9543 4.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3066 6.5166 -1.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5811 5.1718 -1.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7284 4.6146 -2.8071 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.3986 -3.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2957 2.8295 -4.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0059 3.4890 -5.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1101 2.9150 -6.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5150 1.6892 -6.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8093 1.0257 -5.9969 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6929 1.5872 -4.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9955 0.9597 -3.7171 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9011 1.5449 -2.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4724 2.7320 -2.2110 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1516 0.6773 -1.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8233 -0.3742 -2.4483 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2931 -0.2490 -3.6399 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7127 0.9231 -0.0184 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6803 1.8089 0.5279 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4643 -0.3648 0.5283 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1750 1.7832 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 1.7507 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2377 3.1328 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0501 3.8402 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1654 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5269 10.5529 5.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7488 10.6336 5.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5680 9.1328 6.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6440 10.3651 3.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6851 8.9450 3.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1018 9.0835 1.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3621 8.1514 -0.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9246 6.1487 0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5519 5.2072 2.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5111 6.6269 2.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2641 6.9150 4.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3049 5.4953 4.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6928 5.3006 3.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3644 6.3719 -1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8754 7.2047 -2.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5233 5.3165 -1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0123 4.4837 -0.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2295 5.1003 -3.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4711 4.4429 -5.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6590 3.4223 -7.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6050 1.2505 -7.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3497 0.0720 -6.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1469 1.1980 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1802 3.6600 0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0647 4.9201 0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0841 3.7181 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 14 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 16 1 0 0 0 0 15 55 1 0 0 0 0 16 25 2 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 56 1 0 0 0 0 19 20 1 0 0 0 0 19 57 1 0 0 0 0 20 21 2 0 0 0 0 20 58 1 0 0 0 0 21 22 1 0 0 0 0 21 59 1 0 0 0 0 22 23 1 0 0 0 0 23 28 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 27 28 2 0 0 0 0 29 30 2 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 35 36 2 0 0 0 0 35 62 1 0 0 0 0 36 37 1 0 0 0 0 36 63 1 0 0 0 0 37 64 1 0 0 0 0 M END > ZINC02690520 $$$$ ZINC02691027 -OEChem-08230709453D 68 72 0 1 0 0 0 0 0999 V2000 8.5306 5.3217 1.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2540 4.5347 1.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5452 4.1494 2.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3742 3.4276 2.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9115 3.0918 0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6227 3.4730 -0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7915 4.1986 -0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6348 2.3049 0.7457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5289 3.2049 0.6506 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2938 2.6528 0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1499 1.2753 0.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1063 0.7158 0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2205 1.5277 0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0845 2.9026 0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1718 3.4700 0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3078 4.8224 0.4566 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8874 5.5984 0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5869 0.9126 0.0639 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3336 1.7037 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6181 0.0867 -1.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5570 -1.2895 -1.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5881 -2.0272 -2.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6775 -1.3804 -3.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7374 -0.0237 -3.5669 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7097 0.7144 -2.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7650 1.9324 -2.5096 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8331 0.6460 -4.8664 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4520 1.0121 -5.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9098 2.2407 -5.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3589 2.5746 -5.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0815 1.6838 -6.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5370 0.4574 -6.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7297 0.1215 -6.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7110 -2.1738 -4.7974 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4692 -1.9333 0.0500 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8135 -1.3002 1.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8877 0.0497 1.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2597 0.6672 2.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5549 1.1570 3.4767 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0976 -2.0442 2.3030 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3741 4.6353 1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6622 5.9676 0.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4789 5.9314 2.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9065 4.4121 3.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8206 3.1262 3.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2635 3.2069 -1.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3451 4.4999 -0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5036 1.6584 1.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6862 1.6958 -0.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0191 0.6389 0.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2171 -0.3580 0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9570 3.5346 0.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6380 6.6583 0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3769 5.3833 -0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5592 5.3453 1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5404 -3.1059 -2.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3020 -0.0241 -5.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4342 1.5497 -4.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4759 2.9383 -4.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7842 3.5329 -5.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0712 1.9461 -6.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1013 -0.2384 -7.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1551 -0.8367 -6.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7042 -2.2407 -5.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0877 -3.1762 -4.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3652 -1.6783 -5.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0485 -3.0123 2.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3475 -1.6020 3.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 44 1 0 0 0 0 4 5 1 0 0 0 0 4 45 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 46 1 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 50 1 0 0 0 0 12 13 1 0 0 0 0 12 51 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 52 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 18 20 1 0 0 0 0 20 25 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 56 1 0 0 0 0 23 24 1 0 0 0 0 23 34 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 2 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 31 32 2 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 40 1 0 0 0 0 37 38 1 0 0 0 0 38 39 3 0 0 0 0 40 67 1 0 0 0 0 40 68 1 0 0 0 0 M END > ZINC02691027 $$$$ ZINC02697782 -OEChem-08230709453D 63 66 0 0 0 0 0 0 0999 V2000 2.3216 -0.9820 -7.8336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7303 -0.9842 -6.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7863 0.3942 -5.8660 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0350 1.1548 -5.9576 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8589 0.9376 -4.6868 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6510 0.9822 -5.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4658 0.2573 -5.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 0.8315 -4.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6125 2.1461 -4.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5824 2.8754 -4.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7067 2.2895 -4.8427 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 4.1533 -3.8329 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8154 2.7653 -3.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7696 3.9868 -3.1824 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9139 4.5759 -2.6290 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8663 5.8436 -2.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8325 6.4747 -2.2438 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0972 6.4773 -1.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7157 8.1703 -1.0646 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.2839 8.6565 -0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2686 7.7930 -0.4615 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4967 8.0995 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5474 7.1780 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7729 7.5319 0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9922 8.7963 1.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9844 9.7195 1.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7236 9.3854 0.5598 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6043 10.3361 0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7385 11.4577 1.0369 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4184 9.9197 0.0816 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3200 10.7892 0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4579 10.8209 1.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3726 11.6751 1.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1506 12.5064 0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0106 12.4813 -1.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0945 11.6252 -1.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2799 -2.0075 -8.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3405 -0.5186 -7.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0531 -0.4183 -8.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7113 -1.4476 -6.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9987 -1.5478 -5.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6048 0.8150 -6.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8074 2.2152 -6.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7880 1.5035 -4.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2892 1.2773 -3.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0865 -0.1229 -4.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4283 -0.7584 -5.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5771 0.2662 -4.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6282 2.8484 -4.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8886 4.2285 -2.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7357 2.2035 -3.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7405 4.0713 -2.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8933 6.4944 -2.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4213 5.8991 -0.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3912 6.1912 -0.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5829 6.8181 0.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9697 9.0532 1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1637 10.7001 1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6332 10.1751 2.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6991 11.6970 2.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3036 13.1764 0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8344 13.1315 -1.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7656 11.6057 -1.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 5 44 1 0 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 8 48 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 49 1 0 0 0 0 12 50 1 0 0 0 0 13 14 2 0 0 0 0 13 51 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 52 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 20 1 0 0 0 0 20 30 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 25 26 2 0 0 0 0 25 57 1 0 0 0 0 26 27 1 0 0 0 0 26 58 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 35 2 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 M END > ZINC02697782 $$$$ ZINC02703058 -OEChem-08230709453D 66 69 0 0 0 0 0 0 0999 V2000 7.2969 15.6268 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8935 15.4813 0.2434 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3886 14.2196 0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2292 13.1466 -0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7217 11.8648 -0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3594 11.6452 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5124 12.7257 0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0285 14.0075 0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2071 15.0618 0.6631 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8237 14.7709 0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8141 10.2726 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5527 9.9385 -0.0889 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4334 8.6591 -0.0886 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6109 8.0947 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5323 9.1014 0.1619 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9170 8.9687 0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5103 9.3675 1.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8742 9.2307 1.6953 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6501 8.7077 0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0627 8.3144 -0.5113 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6985 8.4435 -0.6849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9412 6.3649 0.1166 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2619 5.7176 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2987 4.2112 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3564 3.6321 0.0775 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1565 3.5073 -0.1835 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1907 2.1069 -0.1637 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0908 1.4291 -0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1268 -0.0446 -0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3448 -0.7130 -0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3747 -2.0957 -0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1946 -2.8210 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0193 -2.1582 -0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0563 -0.7756 -0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1707 -2.8705 -0.5087 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3806 -2.1257 -0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2279 -4.1808 -0.2088 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5595 -2.7471 0.0519 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7316 -1.9401 0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8470 15.0643 0.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5465 15.2463 -0.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5678 16.6807 0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2833 13.3151 -0.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3783 11.0311 -0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4572 12.5604 0.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4162 14.2878 -0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7173 14.1056 1.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2822 15.6976 1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9054 9.7802 2.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3357 9.5364 2.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7170 8.6058 0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6712 7.9062 -1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2403 8.1358 -1.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8484 6.0575 -1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6376 6.0774 0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3108 3.9703 -0.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8503 1.9446 -0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2616 -0.1507 -0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9988 -0.2617 -0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2213 -2.8133 -0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5272 -1.4879 0.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3163 -1.5078 -1.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3420 -4.5835 -1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8467 -1.3203 -0.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 -1.3015 1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6049 -2.5830 0.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 19 20 2 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 31 38 1 0 0 0 0 32 33 2 0 0 0 0 32 37 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 37 63 1 0 0 0 0 38 39 1 0 0 0 0 39 64 1 0 0 0 0 39 65 1 0 0 0 0 39 66 1 0 0 0 0 M END > ZINC02703058 $$$$ ZINC02707703 -OEChem-08230709453D 63 66 0 0 0 0 0 0 0999 V2000 -0.7366 -10.4402 0.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7546 -8.9221 1.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2006 -8.2914 -0.0372 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1425 -6.9331 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3839 -6.2568 -1.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4440 -4.8774 -1.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0230 -4.1671 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5448 -4.8447 1.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6092 -6.2239 1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0377 -2.7662 -0.0122 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1362 -2.1432 0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0806 -2.7763 0.9096 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1468 -0.6745 0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2311 0.0598 0.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1891 1.4261 0.8972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0799 2.0881 0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0037 1.3935 -0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0158 -0.0044 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0247 -0.7286 -0.5217 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0136 -2.0385 -0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4180 -2.9025 -1.1182 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4566 -1.5033 -1.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7510 -2.0161 -2.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9517 -3.2103 -2.2573 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6857 -1.1480 -2.6195 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8891 -1.6247 -3.1555 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7893 -0.7886 -3.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0552 -1.2901 -4.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0265 -0.3939 -4.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2087 -0.8697 -5.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4374 -2.2327 -5.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4842 -3.1297 -4.7565 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2887 -2.6690 -4.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3491 -3.5498 -3.7985 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7434 -4.6112 -4.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3012 -5.1085 -3.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4392 -5.7570 -3.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2907 -10.7767 0.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1592 -10.9213 1.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3283 -10.7043 0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1629 -8.6580 1.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7819 -8.5856 1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7471 -6.8095 -1.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8544 -4.3511 -1.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9041 -4.2928 1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0189 -6.7509 1.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0975 -0.4469 1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0280 1.9968 1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0678 3.1678 0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8503 1.9216 -0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6673 -0.8845 -0.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9350 -0.9087 -2.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5252 -0.1931 -2.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6106 0.2745 -3.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8519 0.6700 -4.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9594 -0.1763 -5.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3662 -2.5970 -5.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4391 -3.7968 -2.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4608 -4.8043 -5.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8098 -5.1302 -5.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7628 -4.9301 -2.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8389 -6.1134 -2.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9775 -5.9354 -4.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 10 20 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 16 17 2 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 34 58 1 0 0 0 0 35 36 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 36 37 2 0 0 0 0 36 61 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 M END > ZINC02707703 $$$$ ZINC02720814 -OEChem-08230709453D 60 64 0 0 0 0 0 0 0999 V2000 12.3260 -5.1282 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9737 -5.8200 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0437 -5.3077 -0.7574 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7851 -5.8210 -0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8323 -5.3682 -1.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5537 -5.8887 -1.6048 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2217 -6.8656 -0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1742 -7.3146 0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4538 -6.7971 0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9233 -7.3942 -0.6474 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6122 -8.4530 -1.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4500 -8.9568 -2.1553 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2988 -8.9643 -1.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3781 -8.3533 -0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1145 -9.0874 -0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1512 -8.9558 -0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1531 -9.8134 -0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9215 -10.8171 -1.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3201 -10.9655 -1.9765 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3558 -10.1020 -1.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6707 -10.0128 -2.0307 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0945 -10.5984 -2.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7543 -7.3065 0.2250 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9799 -6.8358 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4186 -5.4552 1.1703 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8383 -5.1546 2.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9777 -3.9824 2.9367 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0409 -3.4068 3.0338 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9210 -3.5736 3.6666 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0189 -2.4204 4.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8020 -1.3543 4.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8978 -0.2178 4.8128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2118 -0.1411 6.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 -1.2059 6.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3326 -2.3430 5.6607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3069 0.9781 6.7824 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5740 0.9886 8.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6984 -5.3181 -0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2078 -4.0546 0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0354 -5.5189 0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6013 -5.6301 1.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0919 -6.8935 0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0906 -4.6081 -2.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8120 -5.5359 -2.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9152 -8.0712 0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1961 -7.1495 0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3387 -8.1773 0.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1320 -9.7095 -0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7222 -11.4883 -1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4905 -11.7497 -2.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5512 -6.0404 2.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0729 -4.9357 1.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0926 -4.0779 3.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3359 -1.4137 3.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5104 0.6098 4.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8957 -1.1457 7.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7230 -3.1718 5.9892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5115 0.8672 7.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9147 0.1699 8.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7369 1.9368 8.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 10 24 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 21 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 48 1 0 0 0 0 18 19 2 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 33 34 2 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 56 1 0 0 0 0 35 57 1 0 0 0 0 36 37 1 0 0 0 0 37 58 1 0 0 0 0 37 59 1 0 0 0 0 37 60 1 0 0 0 0 M END > ZINC02720814 $$$$ ZINC02720828 -OEChem-08230709453D 64 68 0 0 0 0 0 0 0999 V2000 11.0250 1.4126 0.6753 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5145 1.4413 0.9172 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8618 2.0203 -0.2145 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5071 2.1210 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8103 2.6734 -1.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4345 2.7763 -1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7483 2.3269 -0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4467 1.7789 1.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8221 1.6717 0.9586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3513 2.4316 0.0038 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5946 1.3136 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1137 0.2098 0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1919 1.4481 0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6478 2.7314 0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8113 2.5646 0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8795 3.4614 0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1615 2.9911 0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4102 1.6257 0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3711 0.7232 0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0563 1.1808 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1566 0.5271 0.1221 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2689 -0.4363 0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4573 3.8023 0.0845 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7630 3.6639 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7794 5.1028 -0.0026 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5063 6.3883 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1614 7.7453 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3702 7.8345 -0.0152 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4042 8.8597 0.0665 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0078 10.1201 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3286 10.2911 0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9246 11.5382 0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1981 12.6165 -0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8799 12.4499 -0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2809 11.2049 -0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9836 11.0417 -0.8952 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2991 12.1975 -1.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2210 11.7056 0.6213 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 13.0186 0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5229 0.9710 1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2396 0.8169 -0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3886 2.4294 0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2999 2.0370 1.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1509 0.4245 1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3441 3.0233 -2.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8921 3.2067 -2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9139 1.4329 1.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3650 1.2414 1.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6932 4.5252 0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9869 3.6867 0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4284 1.2675 0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5751 -0.3373 0.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8509 6.2881 -0.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9212 6.2811 0.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4415 8.7892 0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8931 9.4528 0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6631 13.5882 -0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3164 13.2913 -0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7239 11.9295 -1.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2854 12.9650 -0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8137 12.5797 -2.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8077 13.0133 0.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7242 13.3289 -0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1958 13.7149 1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 45 1 0 0 0 0 6 7 1 0 0 0 0 6 46 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 47 1 0 0 0 0 9 48 1 0 0 0 0 10 24 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 21 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 18 19 2 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 38 1 0 0 0 0 33 34 2 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 34 58 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 59 1 0 0 0 0 37 60 1 0 0 0 0 37 61 1 0 0 0 0 38 39 1 0 0 0 0 39 62 1 0 0 0 0 39 63 1 0 0 0 0 39 64 1 0 0 0 0 M END > ZINC02720828 $$$$ ZINC02721153 -OEChem-08230709453D 65 69 0 0 0 0 0 0 0999 V2000 2.7027 5.5341 -1.8753 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5828 4.5345 -2.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1032 3.3284 -2.7176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7254 3.1171 -2.8101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8429 4.1327 -2.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3366 5.3316 -1.9639 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2046 1.8289 -3.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2104 1.1033 -2.7257 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0229 -0.0966 -3.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8382 -1.1943 -3.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7743 -2.1758 -4.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1361 -2.0889 -5.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9904 -1.0129 -5.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9433 -0.0009 -4.6067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6498 1.1698 -4.4405 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3539 1.4847 -5.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6756 1.5227 -1.2616 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2486 0.6963 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3600 1.0659 1.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3864 0.3985 2.4862 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0270 0.5785 3.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9165 1.2947 4.0455 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7803 -0.0950 4.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8606 -0.9226 4.5415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5625 -1.5440 5.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1909 -1.3570 6.8732 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1175 -0.5424 7.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4107 0.0894 6.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0890 -2.1592 8.1595 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3843 -2.4309 7.6420 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8850 -1.3911 9.3374 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3662 -3.6262 8.4199 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2826 -3.7628 9.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0737 -4.4100 8.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5077 -5.7288 8.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5783 -5.4536 7.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8005 -4.8171 7.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0838 6.4766 -1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6477 4.6992 -2.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7912 2.5490 -3.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2234 3.9779 -2.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6555 6.1159 -1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5486 -1.2689 -2.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4374 -3.0260 -4.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1750 -2.8730 -6.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6946 -0.9546 -6.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1960 -0.3835 -0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2902 1.0161 0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3074 2.1456 1.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4016 0.7460 1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1393 -0.1730 2.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1488 -1.0729 3.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4014 -2.1810 5.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8326 -0.4006 8.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4266 0.7255 6.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6149 -4.3928 10.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0054 -2.7786 9.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3107 -3.7392 7.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7055 -4.6042 9.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3534 -6.2043 7.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9148 -6.3898 8.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1798 -4.7730 6.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8701 -6.3906 6.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5253 -4.5287 6.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2541 -5.5313 8.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 2 3 2 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 40 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 41 1 0 0 0 0 6 42 1 0 0 0 0 7 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 43 1 0 0 0 0 11 12 1 0 0 0 0 11 44 1 0 0 0 0 12 13 2 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 20 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 29 30 2 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 32 37 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 M END > ZINC02721153 $$$$ ZINC02721187 -OEChem-08230709453D 68 71 0 0 0 0 0 0 0999 V2000 3.3425 -3.8817 9.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3297 -3.2814 8.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7745 -2.0501 8.9514 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6364 -2.1158 9.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6659 -2.1598 9.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4332 -0.5841 8.5526 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7727 -0.8365 8.1508 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1105 0.3076 9.6109 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5807 -0.0009 7.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4467 0.7783 7.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2250 1.2389 6.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 0.9169 4.8816 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3830 0.1257 4.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0485 -0.3237 5.8637 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4734 1.4066 3.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4700 2.0913 3.8086 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0203 1.0939 2.4537 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7288 1.5792 1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8901 1.6867 -1.4616 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0449 1.0429 -2.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1587 -0.2462 -3.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0643 -1.2947 -3.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9979 -2.3962 -4.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0374 -2.4827 -5.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8652 -1.4607 -5.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8171 -0.3293 -4.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5640 0.8275 -4.4405 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3070 1.0358 -5.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0909 1.6503 -3.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6374 2.9777 -3.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7749 4.0522 -2.8589 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2896 5.2886 -2.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6632 5.4694 -2.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5245 4.4055 -2.6741 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0188 3.1643 -2.9968 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1664 6.6916 -2.1243 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2244 7.7420 -1.8974 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1468 -3.1670 9.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8466 -4.1080 10.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7557 -4.7978 8.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5254 -3.9961 8.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8257 -3.0551 7.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7161 -3.0136 10.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6377 -1.2356 10.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7457 -1.2620 8.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6672 -3.0400 8.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5127 -2.2087 9.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0867 1.0268 8.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1096 1.8476 6.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7466 -0.1308 3.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9343 -0.9323 5.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7750 0.5475 2.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7436 2.6691 1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7514 1.2020 1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 1.4631 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8142 -1.2344 -2.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6983 -3.2061 -3.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0024 -3.3598 -5.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6085 -1.5377 -6.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2935 3.9137 -2.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6233 6.1189 -2.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5923 4.5507 -2.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6895 2.3375 -3.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7570 8.6613 -1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6275 7.8952 -2.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5703 7.4707 -1.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 5 48 1 0 0 0 0 6 7 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 49 1 0 0 0 0 11 12 1 0 0 0 0 11 50 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 51 1 0 0 0 0 14 52 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 53 1 0 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 20 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 21 1 0 0 0 0 21 30 2 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 58 1 0 0 0 0 24 25 1 0 0 0 0 24 59 1 0 0 0 0 25 26 2 0 0 0 0 25 60 1 0 0 0 0 26 27 1 0 0 0 0 26 61 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 62 1 0 0 0 0 33 34 1 0 0 0 0 33 63 1 0 0 0 0 34 35 2 0 0 0 0 34 37 1 0 0 0 0 35 36 1 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 37 38 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 M END > ZINC02721187 $$$$ ZINC02721188 -OEChem-08230709453D 69 73 0 0 0 0 0 0 0999 V2000 2.2229 7.7427 -1.8992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1651 6.6924 -2.1256 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6623 5.4700 -2.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5238 4.4063 -2.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0184 3.1648 -2.9969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6371 2.9780 -3.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7743 4.0524 -2.8597 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2887 5.2890 -2.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0909 1.6503 -3.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0449 1.0429 -2.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1587 -0.2462 -3.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0643 -1.2947 -3.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9979 -2.3962 -4.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0371 -2.4829 -5.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8655 -1.4609 -5.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8171 -0.3293 -4.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5640 0.8275 -4.4405 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3070 1.0358 -5.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8901 1.6867 -1.4616 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7288 1.5792 1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0203 1.0939 2.4537 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4734 1.4066 3.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4700 2.0913 3.8086 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 0.9169 4.8816 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3830 0.1257 4.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0485 -0.3237 5.8637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5807 -0.0009 7.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4467 0.7783 7.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2250 1.2389 6.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4332 -0.5841 8.5526 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7727 -0.8365 8.1508 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1105 0.3076 9.6109 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7745 -2.0501 8.9514 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6369 -2.1326 9.8776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4869 -2.9322 9.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0590 -4.2903 8.7542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1812 -4.0806 7.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3203 -3.2936 8.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6261 7.8955 -2.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5687 7.4716 -1.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7553 8.6622 -1.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5916 4.5517 -2.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6893 2.3381 -3.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2941 3.9136 -2.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6222 6.1191 -2.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8142 -1.2344 -2.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6986 -3.2060 -3.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0029 -3.3602 -5.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6086 -1.5378 -6.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 1.4631 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7436 2.6691 1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7514 1.2020 1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7750 0.5475 2.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7466 -0.1308 3.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9343 -0.9323 5.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0867 1.0268 8.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1096 1.8476 6.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9470 -2.6359 10.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2829 -1.1286 10.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8549 -2.3847 8.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3018 -3.0828 9.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7423 -4.8714 8.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4493 -4.8271 9.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7975 -3.5223 6.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5537 -5.0486 7.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0775 -3.0559 7.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7649 -3.8896 9.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 8 46 1 0 0 0 0 9 17 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 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 47 1 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 14 15 2 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 31 32 2 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 39 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 37 38 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 38 39 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 39 68 1 0 0 0 0 39 69 1 0 0 0 0 M END > ZINC02721188 $$$$ ZINC02728700 -OEChem-08230709453D 64 67 0 0 0 0 0 0 0999 V2000 10.5027 8.2060 4.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1402 7.9448 5.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2835 7.0971 4.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0111 6.8532 4.8182 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1233 6.1090 4.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8694 5.8345 4.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9672 5.0793 3.9105 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3151 4.5943 2.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5727 4.8648 2.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4717 5.6250 2.8537 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4012 3.8288 1.9235 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0837 4.1045 1.9917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6823 4.9701 2.7441 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1247 3.3519 1.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1986 3.6267 1.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1766 2.9362 0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2816 3.4394 0.3900 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9735 1.7617 -0.1376 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2386 1.1063 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2992 -0.2042 0.0388 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5133 -0.8298 0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5863 -0.4269 -0.6437 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8081 -1.0553 -0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9682 -2.0945 0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9025 -2.5025 1.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6789 -1.8757 1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1731 -2.7147 0.4992 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2271 -2.2449 -0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7043 2.0931 0.0545 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9964 1.1910 -0.9065 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7714 0.8805 -2.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7782 0.3133 -2.9969 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0179 0.0640 -2.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2450 0.3788 -1.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2375 0.9407 -0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0106 -0.4893 -3.1723 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7072 -0.7878 -4.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1130 8.8099 5.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0027 7.2563 4.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3629 8.7378 3.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6402 8.8945 5.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2800 7.4130 6.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7835 6.1474 4.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1438 7.6290 3.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5989 6.2119 5.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9910 4.8659 4.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8456 4.4844 1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4478 5.8395 2.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7160 3.0998 1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5216 4.4220 1.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4614 0.3788 -1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6402 -0.7411 -1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0315 -3.3116 1.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8502 -2.1933 1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9361 -2.3603 -1.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4183 -1.1925 -0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1307 -2.8236 -0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8079 1.0790 -2.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6020 0.0678 -4.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2101 0.1838 -0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4143 1.1853 0.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5834 -1.2238 -5.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4271 0.1289 -5.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8799 -1.4962 -4.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 46 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 47 1 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 11 49 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 29 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 30 1 0 0 0 0 19 20 2 0 0 0 0 19 29 1 0 0 0 0 20 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 33 34 2 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 M END > ZINC02728700 $$$$ ZINC02736936 -OEChem-08230709453D 63 65 0 0 0 0 0 0 0999 V2000 -8.3608 0.6043 13.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7312 1.4228 12.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0832 2.7990 12.6322 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6008 3.6686 11.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8084 3.2066 10.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3149 4.1029 9.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6202 5.4627 9.8204 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4161 5.9151 10.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9058 5.0249 11.7963 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6849 5.4772 12.8143 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4694 3.6161 8.6138 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0118 4.4503 7.7304 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2082 3.9876 6.6802 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7331 4.8535 5.7632 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0022 6.0378 5.8475 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8912 4.3688 4.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4137 5.2393 3.7412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4570 4.7813 2.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5428 3.7659 3.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3544 3.3410 2.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3540 3.9232 0.8021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5490 4.9225 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4548 5.3602 1.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3378 6.3468 1.1435 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2773 6.8889 -0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2436 2.3543 2.3550 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0643 1.8839 1.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5820 3.0079 4.5661 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9365 2.3901 5.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6979 2.9929 6.6036 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5185 0.9796 5.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6980 0.3157 4.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3013 -0.9993 4.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7364 -1.6632 5.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5605 -1.0126 6.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9479 0.3039 6.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4452 0.7083 13.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0923 -0.4454 13.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9935 0.9667 14.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0985 1.0604 11.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6468 1.3187 12.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5716 2.1554 10.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2366 6.1585 9.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6550 6.9657 10.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1897 5.7367 13.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2307 2.5654 8.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9937 3.0439 6.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7362 6.2699 3.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5382 3.3150 4.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0608 3.5897 0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5457 5.3667 -0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0340 7.6660 -0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2897 7.3168 -0.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4622 6.0975 -0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7265 1.0998 1.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6598 2.7090 0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4325 1.4842 0.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8321 2.5090 3.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1429 0.8315 3.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4359 -1.5129 3.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4317 -2.6940 5.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1186 -1.5365 7.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8104 0.8104 7.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 10 45 1 0 0 0 0 11 12 2 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 28 1 0 0 0 0 17 18 1 0 0 0 0 17 48 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 26 1 0 0 0 0 21 22 2 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 35 2 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 M END > ZINC02736936 $$$$ ZINC02738133 -OEChem-08230709453D 63 66 0 0 0 0 0 0 0999 V2000 1.7159 -12.1335 3.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7560 -10.8084 2.5630 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4557 -9.7695 3.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1681 -9.9656 4.5312 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4759 -8.3948 2.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1646 -7.3158 3.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1849 -6.0338 3.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5149 -5.8111 1.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8198 -6.8832 0.9994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8070 -8.1673 1.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5345 -4.5114 1.3287 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4469 -4.1622 0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2003 -4.9973 -0.0537 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5311 -2.7342 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1281 -2.6985 -1.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4329 -2.1065 -2.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9829 -2.0691 -3.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2233 -2.6333 -3.9948 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9160 -3.2304 -2.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3685 -3.2628 -1.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 -1.9423 0.8689 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7245 -1.7043 0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5202 -0.9734 1.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9942 -0.4898 2.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6711 -0.7326 2.9173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8740 -1.4587 2.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1877 -2.1506 -0.1066 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0120 -0.8333 -0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2655 -0.2802 -0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4423 1.0188 -0.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6622 1.7882 -1.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9439 1.2295 -1.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1137 -0.0701 -0.8917 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4759 3.1850 -1.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6383 3.6693 -1.7845 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5411 3.9250 -2.1236 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2829 5.2926 -2.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9774 -12.8764 2.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4281 -12.1850 3.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7121 -12.3337 3.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9087 -7.4878 4.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9449 -5.1998 3.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0711 -6.7070 -0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0480 -8.9985 0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8914 -3.8583 1.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4618 -1.6696 -2.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4419 -1.6023 -4.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6514 -2.6074 -4.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8851 -3.6712 -3.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9097 -3.7292 -0.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1367 -2.0859 -0.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5537 -0.7833 1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6168 0.0781 3.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2602 -0.3548 3.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8403 -1.6485 2.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4209 -2.6834 0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1179 -0.8749 -0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4339 1.4460 -0.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7989 1.8210 -1.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1032 -0.5021 -0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2232 5.7750 -2.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6171 5.2915 -3.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8148 5.8380 -1.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 3 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 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 14 27 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 18 19 2 0 0 0 0 18 48 1 0 0 0 0 19 20 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 24 25 2 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 61 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 M END > ZINC02738133 $$$$ ZINC02744592 -OEChem-08230709453D 62 65 0 0 0 0 0 0 0999 V2000 -12.0598 -3.0786 -0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0262 -4.5032 -0.7495 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8044 -5.0827 -0.6045 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6678 -4.2968 -0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4127 -4.8932 -0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3106 -6.2825 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4504 -7.0632 -0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6998 -6.4665 -0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8190 -7.2365 -0.5316 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1864 -7.7862 -1.7984 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3516 -8.4153 -0.2378 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3083 -8.9597 1.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9829 -6.9173 -0.1482 N 0 3 0 0 0 0 0 0 0 0 0 0 -6.5251 -7.1012 0.9654 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3481 -7.2557 -1.1311 O 0 5 0 0 0 0 0 0 0 0 0 0 -7.1975 -4.0571 -0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1057 -4.5770 -0.2465 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2973 -2.7173 -0.4841 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1436 -1.9235 -0.4452 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2397 -0.6331 -0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0257 0.2021 -0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1269 1.5915 -0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9894 2.3683 -0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7436 1.7723 -0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6378 0.3913 -0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7703 -0.3931 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6248 2.5420 -0.3916 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3893 3.2240 0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1092 3.0614 1.7126 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2559 4.1616 0.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6469 4.2698 -0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7116 5.1573 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9195 5.9417 0.9379 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0495 5.8813 2.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0535 4.9932 2.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9223 4.9292 3.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6968 5.7223 4.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3868 6.5967 4.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2509 6.6846 3.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6306 -2.6362 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4824 -2.7660 -1.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0922 -2.7469 -0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7499 -3.2230 -0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1413 -8.3036 -1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2768 -6.9835 -2.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4212 -8.4906 -2.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4967 -8.4936 1.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2549 -8.7655 1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1402 -10.0352 1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1680 -2.3026 -0.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2092 -0.1714 -0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0950 2.0557 -0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0666 3.4421 -0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6668 -0.0682 -0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6874 -1.4665 -0.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5169 3.6608 -1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3963 5.2249 -0.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7617 6.6175 0.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7659 4.2550 3.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3675 5.6717 5.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5438 7.2147 5.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0868 7.3673 3.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 14 2 0 0 0 0 13 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 50 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 33 34 2 0 0 0 0 33 58 1 0 0 0 0 34 39 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 59 1 0 0 0 0 37 38 1 0 0 0 0 37 60 1 0 0 0 0 38 39 2 0 0 0 0 38 61 1 0 0 0 0 39 62 1 0 0 0 0 M CHG 2 13 1 15 -1 M END > ZINC02744592 $$$$ ZINC02759869 -OEChem-08230709453D 64 67 0 0 0 0 0 0 0999 V2000 0.5137 -2.3208 -1.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8894 -1.0472 -0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3439 -0.2084 -0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4177 -0.5915 -1.0686 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2536 0.9675 -0.0024 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3796 1.7868 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2378 3.1693 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3468 3.9794 0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6114 3.4108 0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7501 2.0229 0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6382 1.2175 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8040 4.2785 0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0125 3.7334 0.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6638 5.6663 0.4625 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7923 6.4874 0.5853 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6569 7.8280 0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5557 8.3246 0.4197 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8483 8.6949 0.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1022 8.1630 0.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2052 9.0233 1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0959 10.3287 0.9295 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9297 10.9244 0.6754 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7506 10.1480 0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5304 10.7760 0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4848 12.1328 0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6393 12.9014 0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8432 12.3222 0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5386 8.4425 1.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6854 7.0639 1.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9291 6.5284 1.7548 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0334 7.3547 1.8739 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9000 8.7223 1.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6556 9.2753 1.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5221 10.6198 1.3362 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7063 11.4069 1.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3607 12.8860 1.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2149 -2.8880 -1.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0827 -2.0542 -2.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4058 -2.9275 -1.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6181 -0.4800 -1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3205 -1.3139 0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5917 1.2435 0.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2583 3.6090 -0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2366 5.0535 0.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7278 1.5800 0.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7450 0.1431 0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8824 4.3664 0.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1210 2.6592 0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7850 6.0626 0.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6711 6.0910 0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2286 7.0966 1.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6293 10.1900 0.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5421 12.6177 -0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5778 13.9745 0.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7284 12.9328 0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8263 6.4160 1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0418 5.4603 1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0040 6.9282 2.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7653 9.3615 1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4340 11.1075 0.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1282 11.2529 2.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2640 13.4864 1.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6330 13.1854 2.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9388 13.0400 0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 42 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 15 1 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 20 28 1 0 0 0 0 21 22 2 0 0 0 0 22 27 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 27 2 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 M END > ZINC02759869 $$$$ ZINC02843582 -OEChem-08230709453D 64 67 0 0 0 0 0 0 0999 V2000 -17.9746 5.9545 2.9503 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7953 6.2294 2.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0569 5.5732 0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6440 7.6396 1.8412 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.4128 8.0883 1.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2190 9.4360 1.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9708 9.8944 0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9018 9.0033 0.7545 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1008 7.6496 1.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3503 7.1984 1.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5586 9.4926 0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5008 8.5737 0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2390 9.0195 -0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0845 10.4486 -0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8523 10.9909 -0.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7534 12.3274 -0.9912 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8656 13.1590 -0.8789 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0799 12.6632 -0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2208 11.2887 -0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3988 10.7742 0.1084 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0940 8.0886 -0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9792 8.5186 -0.4098 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2870 6.7636 -0.0337 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2026 5.8819 -0.1303 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4023 4.5102 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6259 4.0383 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2563 3.5785 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4546 2.2067 0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3860 1.3415 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1117 1.8346 -0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9103 3.2013 -0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9761 4.0706 -0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0297 0.9548 -0.3623 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2005 -0.2662 -0.9068 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3064 -0.6284 -1.2486 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0175 -1.1814 -1.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.8857 6.3669 2.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.0899 4.8788 3.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.7882 6.4219 3.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8841 5.8169 2.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.9680 5.9856 0.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2167 5.7690 -0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.1723 4.4975 0.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0471 10.1255 1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8209 10.9424 0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2760 6.9565 0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5042 6.1510 1.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6681 7.5289 0.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9838 10.3554 -0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8011 12.7466 -1.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7622 14.2146 -1.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9320 13.3217 -0.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1768 6.4205 0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3128 6.2251 -0.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4619 4.7180 0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7806 2.9766 0.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4446 1.8230 0.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5389 0.2795 0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9185 3.5820 -0.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8198 5.1321 -0.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1568 1.2215 -0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1161 -0.6874 -0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1788 -2.1013 -0.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9020 -1.4176 -2.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 40 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 46 1 0 0 0 0 10 47 1 0 0 0 0 11 20 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 48 1 0 0 0 0 13 14 1 0 0 0 0 13 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 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 17 18 2 0 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 M END > ZINC02843582 $$$$ ZINC02849069 -OEChem-08230709453D 59 62 0 0 0 0 0 0 0999 V2000 8.6369 11.4033 0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4942 10.5565 0.7957 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2813 11.1066 0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1954 12.4339 0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9639 12.9964 -0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8119 12.2356 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8949 10.9025 0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1311 10.3420 0.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7311 10.1307 0.4700 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7960 8.7906 0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8699 8.2469 0.1931 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5341 7.9677 0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9488 6.2170 0.1861 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3373 5.5094 0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7247 6.2920 0.4408 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9402 5.7580 0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0949 4.4421 0.3945 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0332 3.6592 0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1826 4.1926 0.1653 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1940 2.2914 0.1196 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0728 1.4604 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0583 1.8876 -0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1618 1.0620 -0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1416 -0.1885 -0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0171 -0.6169 0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0898 0.2037 0.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0433 6.5708 0.6816 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8913 7.9607 0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7583 8.5277 1.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6088 9.9006 1.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5903 10.7109 0.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7222 10.1498 0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8755 8.7774 0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6003 12.7899 -0.3146 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5903 14.1620 -0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7027 11.7598 -0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5420 12.2545 1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5375 10.8418 0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0923 13.0291 0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8999 14.0303 -0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1979 9.3099 0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8787 10.5608 0.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8713 8.2776 -0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0346 8.1169 1.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0847 1.9075 0.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0747 2.8641 -1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0413 1.3933 -1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0060 -0.8321 -0.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0046 -1.5940 0.9892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9679 -0.1316 1.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9233 6.1774 0.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9933 7.8956 1.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7263 10.3420 1.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4729 11.7843 0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4869 10.7854 -0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7598 8.3398 -0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0190 14.7743 0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1799 14.2802 -1.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5643 14.4780 -0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 39 1 0 0 0 0 5 6 1 0 0 0 0 5 40 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 41 1 0 0 0 0 9 10 1 0 0 0 0 9 42 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 27 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 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 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 31 32 2 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 34 35 1 0 0 0 0 35 57 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 M END > ZINC02849069 $$$$ ZINC02860199 -OEChem-08230709453D 64 67 0 0 0 0 0 0 0999 V2000 -0.6688 13.5222 -3.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9413 12.8730 -3.5882 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0261 11.6518 -3.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9049 11.0911 -2.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9872 9.8550 -1.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1979 9.1577 -1.7983 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3264 9.7217 -2.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2386 10.9639 -2.9972 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3348 11.5156 -3.5834 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5438 10.7548 -3.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2863 7.8311 -1.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3421 7.2276 -1.1525 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1970 7.2885 -0.5786 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2515 5.9886 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1465 5.4285 0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2376 4.1220 1.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3984 3.7682 1.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4779 2.5401 2.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4089 1.6622 2.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7428 2.0048 1.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8359 3.2274 1.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8776 1.0562 1.6645 N 0 3 0 0 0 0 0 0 0 0 0 0 1.7970 -0.0243 2.2210 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8921 1.3560 1.0608 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.5100 5.2299 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4204 5.5081 0.6368 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6549 4.2263 -1.0086 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9440 3.5422 -1.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8068 2.3753 -2.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1578 1.7464 -2.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6572 0.6774 -1.7012 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9121 0.3975 -2.1693 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4740 -0.3292 -1.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2563 1.2972 -3.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1725 2.1817 -3.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2403 3.2125 -4.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3609 3.3574 -5.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4324 2.4874 -4.8668 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3867 1.4632 -3.9462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0695 12.9010 -4.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7395 14.4865 -4.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3657 13.6744 -2.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0326 11.6272 -2.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1147 9.4232 -1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2652 9.1878 -2.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3899 9.8014 -4.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8258 10.5747 -2.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3378 11.3079 -4.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3753 7.8001 -0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8027 5.9405 0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2318 4.4536 1.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3749 2.2638 2.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4759 0.7031 2.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7352 3.4931 0.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9056 3.9569 -1.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2531 3.1639 -0.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6917 4.2429 -1.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4145 2.7418 -3.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1243 1.6325 -1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1451 0.1218 -0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4102 3.8932 -4.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4130 4.1554 -5.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3111 2.6146 -5.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2261 0.7918 -3.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 49 1 0 0 0 0 14 15 2 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 18 52 1 0 0 0 0 19 20 2 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 54 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 35 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 36 61 1 0 0 0 0 37 38 2 0 0 0 0 37 62 1 0 0 0 0 38 39 1 0 0 0 0 38 63 1 0 0 0 0 39 64 1 0 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC02860199 $$$$ ZINC02865260 -OEChem-08230709453D 63 65 0 0 0 0 0 0 0999 V2000 13.7713 8.1155 3.9648 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8577 7.5863 2.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5411 7.1039 3.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7945 8.2936 4.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5091 7.8020 4.7447 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6912 6.4709 2.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9404 6.6725 1.2282 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6542 5.6807 2.7395 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9349 5.0028 1.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7424 5.5912 0.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0328 4.9259 -0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5103 3.6729 -0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6981 3.0732 1.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4102 3.7469 2.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1392 1.7315 1.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3040 1.2111 2.3729 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4468 1.0850 0.3279 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8172 -0.1294 0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6822 -1.0970 -0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0595 -2.2951 -0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5706 -2.5319 1.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6987 -1.5685 2.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3251 -0.3704 1.8947 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7763 -4.0615 1.5589 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3904 -4.6267 0.3135 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8429 -3.7964 2.5970 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9242 -5.0683 2.2001 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5368 -4.7458 3.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8629 -4.3329 3.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4642 -4.0103 4.6359 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7507 -4.1079 5.8165 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4320 -4.5236 5.7987 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8230 -4.8428 4.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4118 -3.7600 7.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7093 8.4592 3.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2817 8.9456 4.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9738 7.3187 4.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3474 6.7563 2.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6553 8.3831 2.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7497 6.3704 4.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4275 8.7794 4.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5454 9.0057 3.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0116 8.6387 5.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8469 7.3769 3.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7532 7.0400 5.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4064 5.5819 3.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1482 6.5718 0.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8864 5.3883 -1.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9558 3.1566 -0.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5553 3.2898 2.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3853 1.4621 -0.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0641 -0.9129 -1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9545 -3.0481 -0.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3122 -1.7549 3.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4288 0.3799 2.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1711 -5.8819 1.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4220 -4.2607 2.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4940 -3.6853 4.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8777 -4.5992 6.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7929 -5.1671 4.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8772 -4.6516 7.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1727 -2.9980 6.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6635 -3.3789 7.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 4 42 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 5 45 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 11 48 1 0 0 0 0 12 13 2 0 0 0 0 12 49 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 50 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 2 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 M END > ZINC02865260 $$$$ ZINC02865975 -OEChem-08230709453D 60 62 0 0 0 0 0 0 0999 V2000 -5.8669 10.0548 -13.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9678 8.8177 -13.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4876 8.4845 -12.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5885 7.2474 -12.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1155 6.9192 -10.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8570 6.0669 -10.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4263 5.7641 -8.8877 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2472 6.3166 -8.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5079 7.1768 -9.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9408 7.4707 -10.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8081 6.0118 -7.1118 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0504 4.7942 -6.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5641 3.9319 -7.2682 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6831 4.5041 -5.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0364 3.1566 -4.8361 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7700 2.7313 -3.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0868 1.4345 -3.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8155 1.0048 -1.9108 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2282 1.8656 -1.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9166 3.1602 -1.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1812 3.5933 -2.6593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8829 1.3142 0.6354 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7717 0.2368 0.8970 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8320 2.4755 1.4527 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6449 0.6755 0.6249 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7343 1.4764 0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7567 2.8179 0.6358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8372 3.6058 0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8918 3.0635 -0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8706 1.7301 -0.7849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7951 0.9351 -0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7723 -0.5179 -0.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3048 10.8982 -13.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2090 10.2922 -14.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7276 9.8554 -13.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1071 9.0172 -14.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5299 7.9744 -14.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3483 8.2851 -11.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9255 9.3279 -11.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7278 7.4469 -12.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1506 6.4041 -12.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7737 5.6372 -10.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0056 5.0980 -8.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5928 7.6116 -8.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3638 8.1358 -11.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3293 6.6769 -6.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2211 5.1862 -4.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6100 4.6399 -5.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5456 0.7617 -3.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0620 -0.0046 -1.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4623 3.8322 -0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 4.6031 -2.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7829 -0.2559 0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9315 3.2430 1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8568 4.6478 0.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7337 3.6831 -0.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6957 1.3098 -1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3004 -0.6189 -1.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7930 -0.8974 -0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2072 -1.0884 -0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 2 36 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 40 1 0 0 0 0 4 41 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 11 46 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 2 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 M END > ZINC02865975 $$$$ ZINC02867600 -OEChem-08230709453D 62 65 0 0 0 0 0 0 0999 V2000 3.1611 -0.9449 -0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9512 -0.2500 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8418 -0.6486 1.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1108 1.1666 -0.0353 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9810 1.9200 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2588 1.3050 0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4109 2.0669 0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3348 3.4445 0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0940 4.0700 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 3.3012 -0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0096 5.5494 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1950 6.2982 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1293 7.6830 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1976 8.2883 -0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3657 9.6760 -0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6204 10.1983 -0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7377 9.3674 -0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6099 8.0138 -0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3306 7.4378 -0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1748 6.1146 -0.1387 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3515 8.5140 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2744 9.7189 -0.1169 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5507 7.9351 0.2310 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7613 8.7582 0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9766 7.8614 0.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2218 8.7081 0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6528 9.2197 1.8023 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7926 10.0000 1.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5065 10.2611 0.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0785 9.7451 -0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9362 8.9685 -0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9618 11.2520 0.7706 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.8452 12.0645 1.9306 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 11.7998 -0.5281 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.2379 10.2302 1.0348 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -0.6434 -0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0394 -2.0254 -0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2391 -0.6609 -1.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0455 -0.5515 -0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9799 -0.1535 1.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7201 -1.7291 1.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7475 -0.3471 2.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3234 0.2278 0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3731 1.5834 0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2365 4.0372 0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0304 3.7809 -0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1499 5.8009 0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4933 10.3295 -0.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7498 11.2694 -0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7214 9.8049 -0.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4865 7.3842 -0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6123 6.9736 0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6722 9.4790 1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8853 9.2887 -0.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0656 7.1407 -0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8526 7.3309 1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0971 9.0126 2.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1269 10.4034 2.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6363 9.9491 -1.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6018 8.5653 -1.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0857 9.2759 1.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1376 10.5859 1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 39 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 44 1 0 0 0 0 8 9 2 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 46 1 0 0 0 0 11 20 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 47 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 17 18 2 0 0 0 0 17 50 1 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 29 30 2 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 32 33 2 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 M END > ZINC02867600 $$$$ ZINC02869646 -OEChem-08230709453D 66 69 0 0 0 0 0 0 0999 V2000 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6816 1.5467 1.1837 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7875 2.8926 1.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2517 3.7496 0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3588 5.1186 0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9928 5.6460 1.6607 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5309 4.7875 2.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4235 3.4048 2.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2075 5.3408 3.8151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3056 6.6262 3.9659 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9487 7.1522 5.0939 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0506 8.4870 5.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5853 9.2330 4.4145 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7424 9.0527 6.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7160 10.8608 6.3852 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5654 11.2446 7.8805 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0464 10.3822 8.7473 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6054 11.0017 9.7245 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5169 12.2992 9.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8421 12.4967 8.3589 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5108 13.7230 7.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6234 14.5837 8.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2944 15.7888 7.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8566 16.1435 6.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7452 15.2909 5.9675 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0736 14.0819 6.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0367 13.3492 10.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1476 14.6654 9.9934 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6392 15.6457 10.8372 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0131 15.3224 12.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8986 14.0125 12.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4122 13.0275 11.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2646 13.6997 13.8633 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1201 12.3354 14.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4913 16.2892 12.9669 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5351 16.9924 13.7627 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7519 16.9274 10.3966 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3498 17.1885 9.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0922 6.9925 1.8137 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 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 0.2473 3.3440 -0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0566 5.7790 -0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8363 2.7371 3.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6217 4.6766 4.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3207 6.5557 5.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7752 8.7052 6.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2259 8.7206 7.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1877 14.3093 9.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6007 16.4568 8.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6010 17.0882 6.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1830 15.5708 5.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7674 13.4163 6.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8536 14.9177 8.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3228 12.0108 12.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4467 12.2232 15.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7293 11.7015 13.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0741 12.0408 14.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0097 16.2874 14.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8185 17.4932 13.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0477 17.7331 14.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2983 16.9282 8.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9537 16.5901 8.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4905 18.2462 8.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3518 7.3897 2.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 6 7 2 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 45 1 0 0 0 0 9 10 2 0 0 0 0 9 46 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 47 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 16 20 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 25 2 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 37 1 0 0 0 0 30 31 2 0 0 0 0 30 35 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 38 63 1 0 0 0 0 38 64 1 0 0 0 0 38 65 1 0 0 0 0 39 66 1 0 0 0 0 M END > ZINC02869646 $$$$ ZINC02907693 -OEChem-08230709453D 66 69 0 1 0 0 0 0 0999 V2000 -7.7610 15.7725 -3.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2246 14.4559 -2.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1162 14.4298 -2.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6241 13.2221 -1.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2409 12.0405 -1.9244 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3464 12.0663 -2.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8411 13.2743 -3.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6137 10.5012 -1.3400 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2439 10.7132 -1.0270 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0391 9.5112 -2.2664 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3804 10.1714 0.0903 N 0 0 3 0 0 0 0 0 0 0 0 0 -5.8051 10.6378 1.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9719 9.5392 1.9627 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5503 8.6344 2.8331 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7872 7.6235 3.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4432 7.5241 3.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8636 8.4325 2.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6280 9.4399 1.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5688 9.4526 0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7880 10.1190 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9672 9.4027 0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9467 8.0168 0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7480 7.3384 0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5446 8.0491 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2585 7.3297 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2135 7.9520 0.0722 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2402 5.9820 0.0655 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0175 5.2981 0.0560 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9999 3.9995 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7144 3.2805 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6953 1.8818 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 1.2153 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3019 1.9310 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3207 3.3292 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5125 3.9962 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 1.2108 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 1.1433 1.9004 0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3716 1.1262 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2785 16.0267 -4.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8373 15.6920 -3.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5552 16.5511 -2.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6345 15.3530 -1.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7580 13.2017 -0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8256 11.1429 -3.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7072 13.2946 -3.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1774 11.5092 1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6074 10.9079 2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5993 8.7147 3.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2401 6.9137 4.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8462 6.7367 3.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8136 8.3548 1.9724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1751 10.1495 0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8127 11.1987 0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9123 9.9253 0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8757 7.4659 0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7381 6.2584 0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0736 5.4857 0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9278 3.4469 0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6231 1.3290 0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4884 0.1354 0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3927 3.8817 0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5270 5.0761 0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3965 0.5026 -0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2269 1.8019 -0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4135 0.4930 0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 46 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 16 17 2 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 21 55 1 0 0 0 0 22 23 2 0 0 0 0 22 56 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 33 34 2 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 64 1 0 0 0 0 39 65 1 0 0 0 0 39 66 1 0 0 0 0 M END > ZINC02907693 $$$$ ZINC02911413 -OEChem-08230709453D 64 68 0 0 0 0 0 0 0999 V2000 4.5901 1.6992 -2.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2912 2.0880 -2.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7735 3.3240 -2.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5813 3.2903 -1.3600 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0214 4.0618 -1.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2941 1.9987 -0.9782 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3534 1.1886 -1.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3352 -0.1834 -1.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2648 -0.7383 -0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2172 0.0786 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2324 1.4219 -0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2323 -2.1920 -0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2650 -2.9624 0.0282 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8746 -4.1722 0.2160 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5693 -4.2503 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1145 -2.9935 -0.1954 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2738 -2.5847 -0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5508 -2.5478 -1.9033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3399 -1.3829 -2.6171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5894 -1.3504 -3.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0598 -2.4797 -4.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2757 -3.6431 -3.9052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0212 -3.6771 -2.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4119 -5.7046 0.2520 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8814 -6.9166 0.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2579 -8.2761 0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9425 -8.4121 0.6983 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0345 -9.3407 1.0867 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4715 -10.6127 1.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1902 -11.7179 0.7164 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6422 -12.9720 0.7946 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6471 -13.1391 1.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3685 -12.0237 1.7595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8103 -10.7741 1.6823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2405 -14.4799 1.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3934 -14.6126 1.7496 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4171 -15.6911 1.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4110 4.5654 -2.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4081 1.4534 -3.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2917 2.5311 -2.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0099 0.8317 -2.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1453 -0.8096 -1.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6112 -0.3592 0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5843 2.0391 0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9454 -3.2982 0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4349 -1.5938 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9766 -0.4993 -2.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4210 -0.4414 -4.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2589 -2.4531 -5.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6436 -4.5253 -4.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1903 -4.5859 -1.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5911 -6.9519 -0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4015 -6.6280 1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9853 -9.2213 1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1826 -11.5875 0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2020 -13.8293 0.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3628 -12.1480 2.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3658 -9.9134 2.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5247 -15.4110 0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4292 -16.3954 1.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8360 -16.1681 0.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0694 4.7122 -3.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1293 5.4279 -1.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4952 4.4539 -2.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 7 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 42 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 12 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 21 22 2 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 59 1 0 0 0 0 37 60 1 0 0 0 0 37 61 1 0 0 0 0 38 62 1 0 0 0 0 38 63 1 0 0 0 0 38 64 1 0 0 0 0 M END > ZINC02911413 $$$$ ZINC02922349 -OEChem-08230709453D 70 73 0 0 0 0 0 0 0999 V2000 -3.1944 1.1016 -1.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7016 2.2083 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2294 3.4971 -0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6953 4.5124 -0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6337 4.2390 0.8902 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1062 2.9502 1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6393 1.9346 0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1293 2.6521 2.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2221 5.5317 1.9329 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5841 6.7252 1.4995 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6359 5.3994 1.9854 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6608 5.2228 3.4600 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3013 5.3628 3.7457 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3513 4.8823 2.8519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0083 5.0245 3.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6034 5.6400 4.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5580 6.1160 5.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8999 5.9772 4.9262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8408 5.7878 4.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2457 6.4081 5.7979 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5887 6.5401 6.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5387 6.0643 5.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1373 5.4507 4.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7954 5.3118 3.7192 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8982 6.2034 5.4706 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4757 7.6344 6.0716 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8745 7.4633 6.2542 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9342 8.6651 5.2568 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7801 7.8437 7.6769 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1916 7.0344 8.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6491 7.2016 9.9797 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6886 8.1719 10.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2733 8.9777 9.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8189 8.8135 7.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3662 9.6919 6.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0944 8.3516 11.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2350 5.9731 8.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1805 5.9175 -0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3169 0.6431 -1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9738 0.3498 -1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9258 1.5115 -2.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4968 3.7109 -1.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0085 0.9277 0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1291 2.7083 1.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9601 1.6508 2.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0386 3.3814 2.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2765 4.9447 4.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6654 4.4010 1.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2704 4.6550 2.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2465 6.5929 6.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6397 6.3458 5.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5079 6.7812 6.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9027 7.0172 6.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8771 5.0820 3.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4840 4.8350 2.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5045 5.4619 5.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9738 6.5722 10.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5228 9.7358 9.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6984 9.1278 6.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8389 10.5589 7.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2339 10.0244 6.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2140 7.7169 11.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8311 8.0736 12.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8085 9.3943 11.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2222 6.3779 8.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0377 5.1189 9.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1999 5.6549 7.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5446 6.1815 0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6029 5.9786 -1.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0216 6.6088 -0.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 38 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 43 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 56 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 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 37 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 32 36 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 38 70 1 0 0 0 0 M END > ZINC02922349 $$$$ ZINC02948784 -OEChem-08230709453D 60 63 0 0 0 0 0 0 0999 V2000 -12.7227 11.2563 1.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6421 10.6244 0.1899 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4472 9.2786 0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3356 8.5819 1.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1427 7.2131 1.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0494 6.5378 0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1598 7.2268 -1.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3589 8.5981 -1.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4674 9.2774 -2.2064 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.3665 8.5137 -3.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8328 5.0465 0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3321 4.7491 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1216 3.2994 0.1168 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8413 2.7889 0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6171 1.3890 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6709 0.4692 0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3969 -0.8673 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0835 -1.3274 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0343 -0.4567 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2800 0.9231 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2832 1.8206 0.0723 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5483 3.1135 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7894 3.5937 0.1016 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2029 4.2513 0.0750 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8120 3.0931 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5169 3.8636 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5327 5.0764 0.0540 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2357 3.1460 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2151 1.7461 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 1.1820 1.7849 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1700 3.1797 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0310 3.8599 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3420 3.8696 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 1.1183 -0.0150 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8790 12.3269 1.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5561 10.8344 2.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7946 11.0897 2.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4037 9.1077 2.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0603 6.6707 2.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0913 6.6962 -1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4698 9.1755 -4.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3957 8.0195 -3.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1571 7.7637 -3.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2976 4.6179 -0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2807 4.6083 1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8674 5.1777 1.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8843 5.1873 -0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8832 2.6987 0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6941 0.8145 0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2103 -1.5778 0.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8924 -2.3904 0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0202 -0.8280 0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8653 2.5219 -0.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8531 2.4610 0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1423 1.1922 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 -0.0415 4.9398 0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6725 4.0739 -0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6985 0.9303 -0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 39 1 0 0 0 0 5 6 1 0 0 0 0 5 40 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 41 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 14 1 0 0 0 0 13 49 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 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 19 2 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 31 35 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 M END > ZINC02948784 $$$$ ZINC02964315 -OEChem-08230709453D 63 68 0 1 0 0 0 0 0999 V2000 16.3264 -1.9704 0.9897 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9132 -1.3842 0.9994 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0351 -2.2457 0.2723 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7321 -1.8673 0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8258 -2.6577 -0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5024 -2.2738 -0.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0790 -1.0962 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9879 -0.3027 0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3098 -0.6907 0.7857 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7364 -0.7061 -0.0865 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7621 -1.6373 -0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0495 -2.8157 -0.0804 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3157 -1.2145 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2578 -2.6831 -0.0654 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6710 -1.9172 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6099 -0.6130 -0.0584 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 0.0549 -0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3861 1.4513 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1692 2.0968 -0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 1.3764 -0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0018 -0.0030 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2212 -0.6723 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2921 -2.1497 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3409 -3.0412 -0.0379 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9690 -4.3696 -0.0404 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6953 -4.9234 0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4534 -4.0729 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3621 -4.8751 -0.0532 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5520 -2.7238 -0.0507 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5677 -5.1503 -1.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9074 -5.4546 -1.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4749 -6.5861 -0.7983 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8363 -6.4988 -0.9046 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4614 -7.1925 -0.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1865 -5.2818 -1.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9936 -4.5742 -1.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0417 -3.2929 -2.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2491 -2.7316 -2.5415 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4286 -3.4251 -2.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4042 -4.6910 -1.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9962 -1.3132 1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3145 -2.9552 1.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6754 -2.0604 -0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9252 -0.3994 0.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5643 -1.2942 2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1552 -3.5738 -0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7970 -2.8891 -1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6602 0.6158 1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0159 -0.0758 1.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5081 0.2342 -0.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1063 -0.6204 -0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1159 -0.6183 0.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3028 2.0223 -0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1378 3.1763 -0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9616 1.8996 -0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9238 -0.5593 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7866 -4.5535 -2.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1300 -6.0831 -1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9368 -7.4381 -0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1279 -2.7473 -2.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2857 -1.7402 -2.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3752 -2.9682 -2.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3276 -5.2224 -1.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 46 1 0 0 0 0 6 7 1 0 0 0 0 6 47 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 48 1 0 0 0 0 9 49 1 0 0 0 0 10 11 1 0 0 0 0 10 50 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 15 29 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 19 54 1 0 0 0 0 20 21 2 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 22 23 1 0 0 0 0 23 29 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 30 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 36 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 37 60 1 0 0 0 0 38 39 2 0 0 0 0 38 61 1 0 0 0 0 39 40 1 0 0 0 0 39 62 1 0 0 0 0 40 63 1 0 0 0 0 M END > ZINC02964315 $$$$ ZINC02964317 -OEChem-08230709453D 63 68 0 1 0 0 0 0 0999 V2000 4.6202 4.2432 -0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3944 3.3378 -0.7535 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3282 3.8571 0.0438 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1576 3.1653 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0817 3.6141 0.7874 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1074 2.9120 0.7793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2239 1.7533 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1484 1.3076 -0.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0400 2.0109 -0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4283 1.0373 0.0191 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6015 1.6913 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6214 2.9041 0.1369 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8885 0.9158 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2776 2.0686 0.3781 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.6134 0.9256 0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3441 -0.3515 0.4608 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3128 -1.2969 0.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0032 -2.6589 0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0136 -3.5910 0.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3376 -3.1943 0.7282 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6665 -1.8550 0.7646 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6596 -0.8993 0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9636 0.5478 0.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1049 1.1685 0.8187 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.8349 2.6128 0.8005 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.1615 3.0765 1.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3300 2.7024 0.6624 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6571 3.7089 0.6045 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8946 1.4226 0.6165 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.5235 3.2721 -0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0144 3.2791 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8927 2.3717 -0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1579 2.7051 -0.2311 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.9592 2.1984 -0.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1249 3.8700 0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7808 4.2807 0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4419 5.4463 1.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4190 6.1836 1.8654 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7464 5.7830 1.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.1031 4.6359 1.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9316 4.2794 0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4335 3.8472 -1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3690 5.2482 -0.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6456 2.3329 -0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0830 3.3017 -1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1740 4.5129 1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9451 3.2617 1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2398 0.4089 -1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8779 1.6623 -1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4177 0.0709 -0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0173 0.2920 -0.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8540 0.2846 1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9762 -2.9794 0.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7723 -4.6434 0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1164 -3.9395 0.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6982 -1.5508 0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1670 4.2968 -0.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2923 2.7121 -1.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6381 1.5053 -1.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4111 5.7642 1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1563 7.0854 2.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.5074 6.3766 2.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.1386 4.3324 1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 46 1 0 0 0 0 6 7 1 0 0 0 0 6 47 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 48 1 0 0 0 0 9 49 1 0 0 0 0 10 11 1 0 0 0 0 10 50 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 15 29 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 19 54 1 0 0 0 0 20 21 2 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 22 23 1 0 0 0 0 23 29 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 30 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 36 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 37 60 1 0 0 0 0 38 39 2 0 0 0 0 38 61 1 0 0 0 0 39 40 1 0 0 0 0 39 62 1 0 0 0 0 40 63 1 0 0 0 0 M END > ZINC02964317 $$$$ ZINC02968860 -OEChem-08230709453D 66 72 0 1 0 0 0 0 0999 V2000 6.1055 -3.4903 1.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7446 -2.3732 2.6273 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9619 -2.0416 3.4928 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8150 -1.8217 2.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6561 -0.8411 4.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3410 -0.9904 5.5126 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7328 0.3985 3.8274 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5517 1.5184 4.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9586 2.6655 4.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7792 3.7709 4.9486 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1896 3.7377 6.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7849 2.5885 6.7862 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9646 1.4813 5.9741 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0956 2.8077 8.0973 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3164 3.9526 8.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1274 4.6771 7.2613 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3525 -3.4565 4.5519 S 0 0 0 0 0 0 0 0 0 0 0 0 8.8667 -2.8996 5.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2927 -1.6980 4.9641 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4470 -1.2013 5.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8911 0.0839 5.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0594 0.5534 5.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8193 -0.2294 6.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4083 -1.5007 6.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2196 -1.9994 6.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7277 -3.3437 6.6645 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5450 -3.7396 6.1012 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3162 -5.0429 6.5621 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3148 -5.3532 7.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1653 -4.3326 7.4146 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4751 -6.6647 8.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8046 -6.5745 9.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9649 -7.8860 10.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0804 -8.8954 10.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5706 -9.9234 10.9608 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1103 -10.7605 11.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8141 -9.5922 11.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1182 -8.3038 10.9737 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3338 -7.7057 11.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2249 -8.3771 12.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9311 -9.6495 12.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7340 -10.2556 12.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3191 -4.4048 2.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2695 -3.6626 0.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9850 -3.1992 1.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9237 -2.7010 3.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4411 -1.4858 2.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9134 0.5152 2.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6372 2.6938 3.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3174 4.6619 4.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4256 0.5890 6.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8642 4.5589 9.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3568 3.6397 8.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3115 0.7049 4.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3971 1.5475 5.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7402 0.1612 6.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0026 -2.1055 7.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0083 -7.4602 7.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5356 -6.8822 8.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2714 -5.7790 10.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7441 -6.3570 9.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1237 -8.8961 9.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5691 -6.7157 10.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1651 -7.9137 12.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6454 -10.1674 13.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5154 -11.2467 12.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 2 46 1 0 0 0 0 2 47 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 48 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 49 1 0 0 0 0 10 11 1 0 0 0 0 10 50 1 0 0 0 0 11 16 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 51 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 17 18 1 0 0 0 0 18 27 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 54 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 23 24 2 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 26 30 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 33 38 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 42 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 39 63 1 0 0 0 0 40 41 2 0 0 0 0 40 64 1 0 0 0 0 41 42 1 0 0 0 0 41 65 1 0 0 0 0 42 66 1 0 0 0 0 M END > ZINC02968860 $$$$ ZINC02969652 -OEChem-08230709453D 66 70 0 1 0 0 0 0 0999 V2000 -4.6472 5.5733 4.9765 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2114 7.0388 4.9167 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7484 7.1539 5.3496 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6208 6.6874 6.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8702 6.4579 4.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2812 7.1045 3.5017 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7392 5.1169 4.3744 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8409 4.4806 3.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1328 3.2177 3.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2458 2.5894 2.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9340 3.2145 1.8015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2311 4.4756 2.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3456 5.1074 3.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3920 5.0887 1.9471 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2599 4.3767 1.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2846 8.9005 5.4498 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2620 9.3980 6.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9637 8.4910 7.4596 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7383 8.7979 8.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4835 7.8204 9.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2555 8.1661 10.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3118 9.4801 10.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5882 10.4662 10.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7950 10.1362 8.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0019 11.1395 8.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2511 10.7156 7.1987 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6082 11.8572 6.7019 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9762 12.8646 7.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8147 12.4355 8.3931 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5202 14.2906 7.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2513 14.5233 8.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7952 15.9492 7.9316 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1649 17.0015 8.6977 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5408 18.0981 8.2191 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6204 19.0262 8.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 17.7068 7.1226 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0897 16.4177 6.9549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7538 15.5827 5.8906 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1055 16.9570 9.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5681 5.2123 6.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6803 5.4875 4.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0036 4.9762 4.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8359 7.6311 5.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3187 7.4084 3.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2678 4.5929 4.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0538 2.7268 3.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4745 1.6077 1.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6259 2.7206 1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5772 6.0871 3.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1478 4.9768 0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7395 4.1763 0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5543 3.4339 1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4501 6.7939 8.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8297 7.4063 10.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9281 9.7313 11.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6353 11.4868 10.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3106 14.4801 6.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3039 14.9666 7.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4609 14.3337 9.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4676 13.8473 7.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1230 15.5578 5.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7206 16.0181 5.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8982 14.5682 6.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5385 16.7681 10.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6248 17.9115 9.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8336 16.1593 9.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 16 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 46 1 0 0 0 0 10 11 1 0 0 0 0 10 47 1 0 0 0 0 11 12 2 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 49 1 0 0 0 0 14 15 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 17 1 0 0 0 0 17 26 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 22 23 2 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 25 29 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 37 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 39 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 61 1 0 0 0 0 38 62 1 0 0 0 0 38 63 1 0 0 0 0 39 64 1 0 0 0 0 39 65 1 0 0 0 0 39 66 1 0 0 0 0 M END > ZINC02969652 $$$$ ZINC02970514 -OEChem-08230709453D 64 67 0 0 0 0 0 0 0999 V2000 -7.3209 -6.2342 7.6645 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8964 -5.3883 6.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0513 -5.3081 5.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6824 -6.0318 5.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5365 -4.0005 6.9265 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5141 -3.8204 7.8393 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1840 -2.5474 8.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8757 -1.4544 7.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9013 -1.6349 6.8683 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2285 -2.9075 6.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5158 -0.0665 8.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2517 0.6268 7.1473 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0269 2.2039 7.9001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7379 2.4965 8.9610 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6166 3.6842 9.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3755 3.9967 10.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2208 5.2128 11.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3187 6.1463 10.8283 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5622 5.8699 9.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6999 4.6369 9.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9103 4.2833 7.8998 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1013 5.0593 7.4252 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1194 3.0641 7.3507 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3628 2.6619 6.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1319 3.0723 4.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3536 2.6586 3.6827 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5594 1.4122 3.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8458 1.0330 1.9999 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9267 1.9002 1.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7172 3.1446 2.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4336 3.5254 3.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0172 1.4168 0.0098 S 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 1.1718 2.1948 0.0027 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8975 1.8855 -1.3122 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1858 -5.7757 8.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5812 -7.2380 7.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4982 -6.2914 8.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7488 -4.7055 4.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3116 -6.3119 5.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9161 -4.8496 5.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8597 -6.0890 6.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9427 -7.0356 5.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3800 -5.4292 4.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9735 -4.6743 8.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3854 -2.4067 8.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4446 -0.7813 6.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0271 -3.0482 5.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1293 -0.1128 9.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4032 0.5660 8.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0802 3.2803 11.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8082 5.4517 12.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2133 7.1007 11.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8631 6.6016 9.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2257 1.5806 6.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3891 3.1516 6.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2690 4.1537 4.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1057 2.5826 4.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2779 0.7349 3.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0065 0.0592 1.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0040 3.8204 1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2726 4.4990 3.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7474 2.3376 -1.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5632 1.7079 -2.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 46 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 47 1 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 12 13 1 0 0 0 0 13 23 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 18 19 2 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 26 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 29 30 2 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 32 33 2 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 M END > ZINC02970514 $$$$ ZINC02974103 -OEChem-08230709453D 63 67 0 0 0 0 0 0 0999 V2000 6.1775 0.7132 -4.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4785 1.8928 -3.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0719 2.0804 -2.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3644 1.0884 -1.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0680 -0.0932 -2.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4700 -0.2787 -3.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 1.2928 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5931 1.9100 -0.0211 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4893 1.1273 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5770 -0.0869 -0.0223 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1813 1.7962 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 -1.2161 1.7581 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 3.1528 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0769 3.8718 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1538 3.2090 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3248 3.8909 0.0013 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4783 3.2712 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9511 4.2383 -0.0215 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2356 5.9008 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3420 6.9239 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5004 6.5645 -0.0237 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0177 8.3563 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6813 8.7735 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3801 10.1168 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3992 11.0610 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 10.6535 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0443 9.3088 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7273 11.5814 0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0958 12.3841 0.0319 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4197 1.0445 0.0186 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4843 0.1197 -1.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7424 -0.7443 -1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9774 0.1608 -0.9894 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8620 1.1461 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5715 1.9553 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4954 0.5665 -5.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0315 2.6677 -3.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3074 3.0019 -1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5191 -0.8700 -1.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2352 -1.2005 -3.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6307 1.9442 0.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8808 0.3299 0.4731 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 -2.1850 3.6709 0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1096 4.9513 0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6631 6.0250 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6285 6.0265 0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8869 8.0418 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3489 10.4374 0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0767 8.9920 -0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0064 11.8546 -0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9993 12.7725 -0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5175 0.6891 -2.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6025 -0.5209 -1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7035 -1.3244 -0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7982 -1.4198 -1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8732 -0.4476 -0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0379 0.7124 -1.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8407 0.5957 1.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7178 1.8212 0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4792 2.6479 0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5996 2.5160 -0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 2 3 2 0 0 0 0 2 38 1 0 0 0 0 3 4 1 0 0 0 0 3 39 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 40 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 8 18 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 44 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 14 15 2 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 26 27 2 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 31 36 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 M END > ZINC02974103 $$$$ ZINC03000786 -OEChem-08230709453D 63 66 0 1 0 0 0 0 0999 V2000 -0.6484 7.7963 1.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7822 6.2773 1.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2876 5.5990 0.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1538 4.0799 0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1530 3.4464 -0.0153 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1727 2.0869 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1168 1.4080 -0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1377 0.0273 -0.7746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2134 -0.6815 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2686 -0.0014 0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2489 1.3793 0.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2337 -2.0825 -0.0204 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4048 -2.7393 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4485 -2.1215 -0.1440 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4174 -4.2414 -0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1264 -4.8211 -0.3976 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8514 -6.5571 -0.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6886 -7.1666 -0.5080 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8582 -8.4356 -0.6189 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1282 -8.7126 -0.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8087 -7.5249 -0.6572 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1973 -7.3400 -0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8868 -7.6670 -1.8842 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2535 -7.4780 -1.9499 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9366 -6.9751 -0.8578 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2532 -6.6538 0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8856 -6.8349 0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7354 -10.0844 -0.8529 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7744 -9.9907 -1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6760 -10.8008 0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5315 -11.4846 0.8368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4785 -12.1455 2.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5668 -12.1148 2.9016 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7094 -11.4266 2.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7639 -10.7694 1.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0055 -10.8287 -1.8302 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3401 8.1032 1.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7792 8.0884 0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4106 8.2795 2.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7707 5.9704 1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6514 5.9852 2.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2761 5.9059 1.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1568 5.8911 -0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8347 3.7731 0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2846 3.7878 1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8386 1.9595 -1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 -0.5012 -1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4508 -0.5521 1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4857 1.9085 1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4049 -2.5796 0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9556 -4.6811 0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8592 -4.5390 -1.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3546 -8.0646 -2.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7898 -7.7273 -2.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0059 -6.8327 -0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7892 -6.2612 1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3523 -6.5835 1.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6799 -11.5054 0.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5859 -12.6834 2.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5245 -12.6289 3.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5597 -11.4027 3.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6566 -10.2317 1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0710 -10.9514 -1.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 47 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 48 1 0 0 0 0 11 49 1 0 0 0 0 12 13 1 0 0 0 0 12 50 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 28 1 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 25 26 2 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 36 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 33 34 2 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 M END > ZINC03000786 $$$$ ZINC03000787 -OEChem-08230709453D 63 66 0 1 0 0 0 0 0999 V2000 -0.6484 7.7963 1.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7822 6.2773 1.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2876 5.5990 0.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1538 4.0799 0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1530 3.4464 -0.0153 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1727 2.0869 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1168 1.4080 -0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1377 0.0273 -0.7746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2134 -0.6815 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2686 -0.0014 0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2489 1.3793 0.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2337 -2.0825 -0.0204 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4048 -2.7393 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4485 -2.1215 -0.1440 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4174 -4.2414 -0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1264 -4.8211 -0.3976 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8514 -6.5571 -0.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6886 -7.1666 -0.5080 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8582 -8.4356 -0.6189 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1282 -8.7126 -0.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8087 -7.5249 -0.6572 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1973 -7.3400 -0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8868 -7.6670 -1.8842 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2535 -7.4780 -1.9499 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9366 -6.9751 -0.8578 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2532 -6.6538 0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8856 -6.8349 0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7355 -10.0844 -0.8520 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8030 -10.0332 -0.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5286 -10.5818 -2.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3124 -11.1254 -2.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1212 -11.5777 -3.9208 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1493 -11.4951 -4.8412 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3670 -10.9559 -4.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5568 -10.4997 -3.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1079 -10.9808 0.0671 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3401 8.1032 1.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7792 8.0884 0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4106 8.2795 2.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7707 5.9704 1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6514 5.9852 2.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2761 5.9059 1.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1568 5.8911 -0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8347 3.7731 0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2846 3.7878 1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8386 1.9595 -1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 -0.5012 -1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4508 -0.5521 1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4857 1.9085 1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4049 -2.5796 0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9556 -4.6811 0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8592 -4.5390 -1.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3546 -8.0646 -2.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7898 -7.7273 -2.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0059 -6.8327 -0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7892 -6.2612 1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3523 -6.5835 1.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5105 -11.1937 -1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1697 -11.9987 -4.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 -11.8515 -5.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1703 -10.8913 -5.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5083 -10.0787 -2.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1546 -11.0756 -0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 47 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 48 1 0 0 0 0 11 49 1 0 0 0 0 12 13 1 0 0 0 0 12 50 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 28 1 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 25 26 2 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 36 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 33 34 2 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 M END > ZINC03000787 $$$$ ZINC03037575 -OEChem-08230709453D 67 70 0 1 0 0 0 0 0999 V2000 1.0064 -5.6919 -5.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2662 -4.6012 -4.6680 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 -3.6226 -4.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 -3.7113 -3.9755 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0866 -2.7174 -3.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4376 -1.6325 -2.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0535 -1.5384 -2.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3231 -2.5384 -3.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3965 -0.4408 -2.2954 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9888 0.7699 -2.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0470 0.9312 -2.8670 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3524 1.9003 -1.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8633 1.7189 -0.9219 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4518 2.7784 -0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8418 4.0213 -0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3612 4.2110 -0.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9641 3.1578 -1.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1403 3.3432 -2.2159 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9891 2.5518 0.5658 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6107 3.8282 0.6251 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6145 1.4271 -0.0370 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6432 2.1208 2.1268 N 0 0 3 0 0 0 0 0 0 0 0 0 -2.6094 0.7061 2.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1919 0.2000 2.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7747 -0.5309 1.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5270 -0.9903 1.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4102 -0.7292 2.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9939 -0.0036 3.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3085 0.4620 3.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7168 1.1711 4.5404 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3836 3.1061 3.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2536 3.9059 2.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0025 4.8824 3.9117 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8688 5.0574 4.9753 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9919 4.2594 5.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2518 3.2845 4.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5888 6.1205 6.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7483 5.5379 7.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4113 4.3784 7.0693 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3741 6.3070 8.1474 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4346 5.6792 9.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5630 -6.1913 -4.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3192 -6.4000 -5.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7016 -5.3163 -5.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8715 -4.5583 -4.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1627 -2.7890 -3.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0067 -0.8572 -2.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7535 -2.4700 -3.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4856 -0.5507 -1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3411 0.7504 -0.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3086 4.8470 0.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8313 5.1833 -0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9830 0.5936 3.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2361 0.1320 1.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4650 -0.7392 0.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8533 -1.5575 0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4257 -1.0927 2.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6838 0.1999 4.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5743 3.7669 2.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1263 5.5074 3.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6666 4.3989 5.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1292 2.6619 4.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0527 6.9468 5.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5301 6.4844 6.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1167 4.8472 9.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3607 5.3097 8.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6669 6.4095 9.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 5 46 1 0 0 0 0 6 7 2 0 0 0 0 6 47 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 9 49 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 50 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 31 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 27 28 2 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 35 2 0 0 0 0 34 37 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 65 1 0 0 0 0 41 66 1 0 0 0 0 41 67 1 0 0 0 0 M END > ZINC03037575 $$$$ ZINC03058642 -OEChem-08230709453D 63 66 0 0 0 0 0 0 0999 V2000 1.8199 10.5178 -1.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8117 9.7829 -0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6357 10.4028 0.3135 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7806 8.3168 -0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 7.6387 0.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5944 6.2761 0.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7214 5.5555 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8825 6.2317 -1.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9070 7.5946 -1.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6922 4.1927 -0.0618 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5477 3.5650 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5163 2.0980 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2921 1.4205 0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2707 0.0448 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4558 -0.6727 0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6714 -0.0177 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7141 1.3663 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9077 2.0108 0.0410 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0481 -0.6838 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4887 -0.9931 -1.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2769 -0.0865 -1.9272 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6837 -0.3552 -3.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3139 -1.5423 -3.8324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5199 -2.4667 -3.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1108 -2.1783 -1.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1207 -3.7281 -3.7732 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5048 -3.9929 -4.9928 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1340 -5.1647 -5.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1899 -5.6091 -5.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5601 -6.7835 -6.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3827 -7.5391 -6.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7066 -7.0906 -6.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0764 -5.9189 -6.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0161 -8.8000 -7.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8193 -9.5036 -7.9521 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4633 -9.2203 -7.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7170 -1.8094 -5.1001 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2739 9.8576 -1.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1639 11.1186 -0.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3537 11.1681 -1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2976 8.1945 1.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2442 5.7534 1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2127 5.6747 -1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2565 8.1163 -1.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6242 4.1243 -0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6341 1.9752 0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4288 -1.7511 0.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5902 -0.5847 0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2532 2.1566 -0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9349 -1.6133 0.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7964 -0.0574 0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5715 0.8382 -1.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2947 0.3587 -3.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4996 -2.8835 -1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5096 -4.4365 -3.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9175 -5.0242 -4.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5806 -7.1284 -5.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4339 -7.6725 -7.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0967 -5.5733 -6.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9977 -8.5734 -6.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5516 -10.2175 -6.9917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8392 -9.2322 -8.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5622 -2.2760 -5.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 43 1 0 0 0 0 9 44 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 23 24 2 0 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 37 63 1 0 0 0 0 M END > ZINC03058642 $$$$ ZINC03084377 -OEChem-08230709453D 62 66 0 0 0 0 0 0 0999 V2000 0.0081 -6.8716 3.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3042 -5.4121 3.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0323 -5.0211 1.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3039 -3.6822 1.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8467 -2.7343 2.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1228 -3.1258 3.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1526 -4.4642 3.9369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1929 -1.0278 2.3477 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9743 -0.3684 3.5874 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4363 -0.9689 1.6624 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1393 -0.5017 1.3835 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0762 -0.2951 1.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3908 0.9529 2.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6490 1.1548 3.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5658 0.1269 3.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2523 -1.1069 2.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0133 -1.3213 1.9911 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7139 -2.5358 1.4572 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7238 -3.5441 1.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4068 2.0443 2.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7237 1.8869 1.8485 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6546 2.8870 1.8541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2824 4.1906 1.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2075 5.1939 1.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5338 4.9259 1.8618 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9158 3.6221 2.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9757 2.6087 2.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2028 3.3578 2.5537 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5301 6.0128 1.8655 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2810 7.2620 1.5570 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4297 7.9768 1.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7523 9.3217 1.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0444 9.7512 1.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0265 8.8576 2.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7228 7.5266 2.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4275 7.0758 2.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8289 5.8691 2.1920 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3939 11.2014 1.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7594 -7.2938 3.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9785 -6.9753 3.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0292 -7.4014 2.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3892 -5.7616 1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8730 -3.3768 0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2306 -2.3856 4.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7217 -4.7697 4.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8994 2.1148 3.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5343 0.2842 3.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9777 -1.9066 2.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6158 -3.2046 1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3566 -4.4609 1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9693 -3.7358 2.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6194 2.9765 2.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2592 4.4033 1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9141 6.1978 1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2627 1.6039 2.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 3.4525 3.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9912 10.0215 1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0366 9.2063 2.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4931 6.8371 2.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2567 11.7497 2.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4332 11.2813 1.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7448 11.6219 0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 45 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 15 16 2 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 21 2 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 37 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 38 1 0 0 0 0 34 35 2 0 0 0 0 34 58 1 0 0 0 0 35 36 1 0 0 0 0 35 59 1 0 0 0 0 36 37 1 0 0 0 0 38 60 1 0 0 0 0 38 61 1 0 0 0 0 38 62 1 0 0 0 0 M END > ZINC03084377 $$$$ ZINC03115582 -OEChem-08230709453D 64 68 0 0 0 0 0 0 0999 V2000 -7.6027 0.8380 1.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4248 -0.5702 1.7482 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2026 -1.0786 1.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2005 -0.2409 0.9841 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9459 -0.7668 0.6652 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7119 -2.1379 0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7147 -2.9664 1.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9606 -2.4439 1.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9475 -3.2661 2.0187 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8018 -3.7525 1.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7262 -3.3786 -0.0600 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8204 -4.7308 1.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6802 -5.3732 0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4746 -6.2137 1.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0708 -6.0503 2.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0705 -5.1602 2.7374 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8737 0.1214 0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8122 -0.3831 -0.3703 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8502 -1.6755 -0.9099 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7204 -2.2456 -1.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3475 -1.6765 -1.2407 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7775 -3.5528 -2.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9500 -4.2279 -2.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9714 -5.6175 -2.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7718 -6.3121 -2.7771 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7955 -7.6161 -3.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0057 -8.2426 -3.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2057 -7.5549 -3.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1911 -6.2489 -2.8524 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2387 -8.3850 -3.6306 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6809 -9.7123 -3.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2901 -9.5009 -3.9316 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3788 -4.1013 -2.6036 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4678 -4.3122 -1.8381 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4150 -4.1176 -0.6391 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7263 -4.7801 -2.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8223 -4.9040 -3.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0017 -5.3358 -4.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0843 -5.6563 -3.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9938 -5.5416 -2.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8221 -5.1056 -1.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8939 1.3706 2.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4307 1.1064 0.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6194 1.1113 1.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3867 0.8175 0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7444 -2.5479 0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5315 -4.0254 1.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7376 -5.2562 -0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2611 -6.8681 1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4837 -6.5576 3.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9710 1.1920 0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6896 -2.1600 -0.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8690 -3.7449 -1.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1718 -5.8273 -2.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1310 -8.1520 -3.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1193 -5.7158 -2.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7915 -10.1706 -2.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1520 -10.3284 -4.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3968 -4.3299 -3.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9767 -4.6581 -4.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0788 -5.4278 -5.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0039 -5.9978 -4.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8423 -5.7937 -1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7527 -5.0165 -0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 14 15 2 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 17 18 2 3 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 22 33 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 32 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 60 1 0 0 0 0 38 39 1 0 0 0 0 38 61 1 0 0 0 0 39 40 2 0 0 0 0 39 62 1 0 0 0 0 40 41 1 0 0 0 0 40 63 1 0 0 0 0 41 64 1 0 0 0 0 M END > ZINC03115582 $$$$ ZINC03177882 -OEChem-08230709453D 58 60 0 0 0 0 0 0 0999 V2000 4.5678 6.7198 0.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1610 6.1000 -0.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6163 6.5467 -0.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1040 4.5746 -0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7399 4.1496 -0.5145 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5118 2.8129 -0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5798 1.9287 -0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3485 0.5698 -0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0538 0.0873 -0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9828 0.9672 -0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2123 2.3311 -0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7098 0.4921 -0.2736 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5481 -0.9245 -0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9205 -1.2622 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7472 -0.3769 -0.2212 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3152 -2.5480 -0.0730 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6751 -2.8560 0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0794 -3.9391 0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4229 -4.2365 0.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3642 -3.4648 0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9644 -2.3894 -0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6229 -2.0828 -0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0766 -3.8523 0.4245 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.2264 -4.5721 1.6406 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7892 -2.6524 0.1568 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4477 -4.9060 -0.7979 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7950 -6.1390 -0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4483 -6.8214 0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8080 -8.0423 0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5020 -8.5807 -1.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8407 -7.9022 -2.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4862 -6.6825 -2.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9102 -5.8304 -3.5731 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6084 7.8065 0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5310 6.4016 0.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1413 6.3929 1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5875 6.4269 -1.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0390 6.1052 -1.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6570 7.6335 -0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1899 6.2198 0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6019 4.2537 0.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6060 4.1329 -1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5925 2.3034 -0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1808 -0.1167 -0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8755 -0.9754 -0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3799 3.0173 -0.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0198 -1.4027 -1.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0151 -1.2824 0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6566 -3.2598 -0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3444 -4.5453 1.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7383 -5.0753 1.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7020 -1.7884 -1.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3114 -1.2423 -1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1181 -4.6674 -1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6825 -6.3995 1.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5417 -8.5749 1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9970 -9.5333 -1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6003 -8.3255 -3.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 37 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 10 2 0 0 0 0 9 45 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 2 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 30 31 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 M END > ZINC03177882 $$$$ ZINC03185446 -OEChem-08230709453D 64 66 0 0 0 0 0 0 0999 V2000 -1.9773 3.4031 -3.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7415 2.5508 -3.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2147 2.2866 -4.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9159 1.5005 -4.8956 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5252 0.9808 -3.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0051 1.2459 -2.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1292 2.0350 -2.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6428 2.2974 -1.1600 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0363 1.7283 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6716 2.1245 1.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6603 2.8251 1.1812 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2059 1.7002 2.4227 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8033 2.1467 3.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0282 2.3639 4.7382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6201 2.8102 5.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9846 3.0303 5.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7601 2.8090 4.8242 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1735 2.3682 3.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7368 3.5932 7.4381 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7495 4.3422 8.1335 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9954 4.1439 7.0751 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0540 2.2559 8.3618 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0008 1.4584 8.8234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7567 0.2230 8.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7134 -0.5608 8.6907 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0830 -0.1196 9.7371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1635 1.1120 10.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2027 1.8996 9.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1063 -0.8947 10.1860 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3029 -2.1510 9.5339 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4851 1.2092 -6.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7250 0.3243 -6.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4362 0.4847 -7.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8720 2.5229 -6.9425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6883 4.4495 -3.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6007 3.2794 -4.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5369 3.0967 -2.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6889 2.6911 -5.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4081 0.3667 -3.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4809 0.8392 -1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0399 0.6421 -0.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0628 2.0940 -0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5433 1.0852 2.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0369 2.1880 4.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0171 2.9840 6.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8256 2.9814 4.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7796 2.1962 2.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9699 2.0253 8.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3799 -0.1230 7.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5206 -1.5197 8.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4573 1.4550 11.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3945 2.8585 10.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4054 -2.7602 9.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5046 -1.9836 8.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1487 -2.6675 9.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4494 -0.6116 -5.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1367 0.1135 -7.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4723 0.8404 -5.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4471 1.1152 -7.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8479 0.2740 -8.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1606 -0.4511 -6.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6193 3.0390 -6.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2837 2.3122 -7.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9887 3.1533 -7.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 6 2 0 0 0 0 5 39 1 0 0 0 0 6 7 1 0 0 0 0 6 40 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 43 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 M END > ZINC03185446 $$$$ ZINC03199953 -OEChem-08230709453D 62 64 0 0 0 0 0 0 0999 V2000 0.4044 -0.3588 3.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2923 -0.3842 2.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6642 -0.4701 2.4711 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4787 -0.4939 1.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9213 -0.4317 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5495 -0.3463 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7349 -0.3235 1.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9596 -0.4608 -1.3324 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2281 0.1587 -2.3814 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2350 0.0057 -0.9143 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1542 -2.0477 -1.7641 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0378 -2.8238 -2.1016 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0027 -3.5028 -3.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -4.1673 -3.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8093 -4.7735 -5.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7581 -4.3120 -2.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1848 -3.4855 -4.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7766 -4.6839 -4.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8737 -4.6643 -5.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3966 -3.4533 -5.8794 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8136 -2.2584 -5.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7128 -2.2708 -4.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4810 -3.4375 -6.6978 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0307 -4.7027 -7.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2364 -4.4847 -7.9872 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2730 -3.8214 -7.2609 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4220 -3.5507 -7.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5514 -3.9211 -9.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7186 -3.6406 -9.9484 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7614 -3.0006 -9.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6370 -2.6351 -7.9768 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4698 -2.9086 -7.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0128 -2.7058 -10.0377 N 0 3 0 0 0 0 0 0 0 0 0 0 15.9320 -2.1417 -9.4716 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1235 -3.0273 -11.2073 O 0 5 0 0 0 0 0 0 0 0 0 0 0.2520 0.6729 3.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5576 -0.8102 3.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8765 -0.9206 4.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0994 -0.5232 3.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5505 -0.5606 1.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1141 -0.2971 -1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3369 -0.2564 0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0412 -2.4398 -1.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2892 -2.8892 -1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7209 -4.5558 -5.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6852 -5.8530 -4.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9531 -4.3502 -5.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0437 -3.5044 -2.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2649 -5.2705 -2.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1367 -4.2658 -1.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3730 -5.6260 -4.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3296 -5.5919 -5.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2231 -1.3182 -5.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2596 -1.3410 -4.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3466 -5.2395 -6.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2752 -5.2862 -7.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6013 -5.4482 -8.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9397 -3.8717 -8.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7386 -4.4247 -9.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8181 -3.9247 -10.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4531 -2.1356 -7.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3730 -2.6226 -6.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 40 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 41 1 0 0 0 0 7 42 1 0 0 0 0 8 9 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 43 1 0 0 0 0 12 13 1 0 0 0 0 12 44 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 26 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 M CHG 2 33 1 35 -1 M END > ZINC03199953 $$$$ ZINC03201140 -OEChem-08230709453D 62 64 0 0 0 0 0 0 0999 V2000 9.9354 4.2886 2.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6027 4.2035 1.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3439 3.4756 1.1802 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3570 2.0206 1.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4670 1.6823 -0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1332 4.1678 1.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9390 3.4750 1.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7414 4.1553 0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7271 5.5436 1.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9295 6.2371 1.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1228 5.5493 1.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4477 6.2752 1.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3344 5.6383 1.3481 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 4.4056 2.0137 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2046 3.6932 2.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1700 4.1204 1.6524 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2137 2.3928 2.8297 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4001 1.8990 3.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4018 0.6842 4.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2310 -0.0445 4.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0520 0.4390 3.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0364 1.6525 2.9493 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4329 -0.4972 3.7579 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2672 -1.3405 4.8896 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5079 0.4253 3.6462 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5228 -1.4910 2.4363 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5114 -2.4280 2.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1611 -3.0144 3.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1562 -3.9431 3.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4907 -4.2823 1.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8283 -3.6980 0.6551 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1733 -2.7701 0.8877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8251 -2.1939 -0.1579 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4255 -2.5928 -1.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1350 4.8136 3.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0362 3.2828 3.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8719 4.8302 2.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4031 3.6785 0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5019 5.2093 0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2102 1.6001 1.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4350 1.5995 1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3889 2.1033 -0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4767 0.5997 -0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6138 2.1028 -1.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9510 2.4024 0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8147 3.6168 0.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9226 7.3103 1.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0519 6.0839 1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4362 7.3410 0.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1683 4.0648 2.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3146 2.4665 3.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3190 0.3007 4.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2378 -0.9951 4.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8836 2.0266 2.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2763 -1.4237 1.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0954 -2.7481 4.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6765 -4.4018 3.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2717 -5.0054 1.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0923 -3.9649 -0.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6286 -2.3572 -1.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5775 -3.6659 -1.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0230 -2.0594 -2.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 40 1 0 0 0 0 4 41 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 47 1 0 0 0 0 11 48 1 0 0 0 0 12 13 2 3 0 0 0 12 49 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 50 1 0 0 0 0 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 51 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 20 21 2 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 54 1 0 0 0 0 23 24 2 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 30 31 2 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 M END > ZINC03201140 $$$$ ZINC03205097 -OEChem-08230709453D 70 73 0 0 0 0 0 0 0999 V2000 11.7303 1.3881 8.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0287 0.8397 6.8826 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8582 0.2094 6.3583 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9540 -0.3342 5.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8560 -0.9618 4.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9558 -1.5132 3.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1486 -1.4400 2.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2460 -0.8200 3.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1497 -0.2620 4.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2726 -2.1443 0.9778 S 0 0 0 0 0 0 0 0 0 0 0 0 10.1951 -3.0620 0.8519 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6287 -2.5335 0.8081 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9892 -0.9293 -0.1111 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7625 -0.2746 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7172 1.1153 -0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5048 1.7661 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3177 1.0300 -0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3666 -0.3653 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5821 -1.0105 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0162 1.7245 -0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9753 2.9385 -0.1983 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8726 1.0135 -0.0866 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6366 1.6731 -0.0943 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4526 0.9370 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -0.3942 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1459 1.6343 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0390 0.9014 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2535 1.5564 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2968 2.9378 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1247 3.6703 -0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0957 3.0263 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6264 3.6472 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3924 3.3108 1.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7422 4.0311 1.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5547 3.5769 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7886 3.9134 -1.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4388 3.1931 -1.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6231 1.8688 8.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9217 2.1164 8.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4336 0.5696 8.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8373 0.1114 6.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3253 1.6582 6.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9242 -1.0195 5.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1012 -2.0016 2.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1780 -0.7683 2.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0059 0.2261 4.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6789 -0.6743 -0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6347 1.6834 -0.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4703 2.8444 -0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4513 -0.9365 -0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6204 -2.0886 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9053 0.0451 -0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6039 2.6415 -0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4503 -0.9027 0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5811 -0.9640 0.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0064 -0.1769 0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1720 0.9895 0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1649 4.7484 -0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0101 3.5993 -0.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4634 4.7237 -0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5553 2.2344 1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8136 3.6343 2.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5793 5.1075 1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2880 3.7913 2.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5163 4.0901 -0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7176 2.5005 0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6257 4.9898 -1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3674 3.5898 -2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8931 3.4328 -2.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6017 2.1167 -1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 29 30 2 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 32 37 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 34 35 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 35 36 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 36 37 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 M END > ZINC03205097 $$$$ ZINC03213155 -OEChem-08230709453D 65 69 0 0 0 0 0 0 0999 V2000 4.4743 6.1302 -1.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2227 6.8108 -1.2021 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0973 6.0613 -1.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1980 4.7029 -0.8123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0438 3.9348 -0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2101 4.5363 -0.7642 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3072 5.8957 -1.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8454 6.6606 -1.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7482 7.9957 -1.3929 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6897 8.4060 -2.7605 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5299 6.4836 -1.0978 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6705 5.6383 -0.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1497 2.4798 -0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0279 1.7303 -0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0581 0.3674 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3973 -0.2156 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5855 -1.5803 0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8508 -2.0823 0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9588 -1.2532 0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8112 0.0785 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5208 0.6329 -0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3452 1.9351 -0.3155 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1547 -0.4629 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0551 -1.6694 0.2612 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3706 0.1180 0.1756 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5102 -0.6540 0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4341 -1.7417 1.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5611 -2.4996 1.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7646 -2.1829 0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8488 -1.1039 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7240 -0.3347 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8066 0.7575 -1.0451 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1857 1.6728 -1.0964 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.9088 2.7772 -1.9467 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2602 0.7751 -1.3392 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4346 2.3309 0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9839 3.4961 1.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3073 3.8115 2.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0656 2.9463 3.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3524 1.6398 1.8854 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2883 6.8422 -1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5532 5.6724 -0.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5361 5.3568 -1.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1699 4.2380 -0.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1050 3.9421 -0.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1824 7.9583 -3.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6138 9.4922 -2.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5930 8.0804 -3.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6593 4.8612 -1.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6426 5.1774 0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5795 6.2317 -1.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9924 2.2095 -0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7336 -2.2322 0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9958 -3.1359 0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9512 -1.6742 0.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6809 0.7072 -0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4564 1.0707 0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4949 -1.9945 1.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5009 -3.3440 2.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6414 -2.7807 1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7901 -0.8598 -0.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0561 0.9787 -1.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3814 4.1682 0.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9613 4.7337 2.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4103 3.0279 4.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 44 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 22 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 52 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 53 1 0 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 19 20 2 0 0 0 0 19 55 1 0 0 0 0 20 21 1 0 0 0 0 20 56 1 0 0 0 0 21 22 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 57 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 29 30 2 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 33 34 2 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 36 40 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 37 63 1 0 0 0 0 38 39 2 0 0 0 0 38 64 1 0 0 0 0 39 40 1 0 0 0 0 39 65 1 0 0 0 0 M END > ZINC03213155 $$$$ ZINC03217529 -OEChem-08230709453D 61 63 0 1 0 0 0 0 0999 V2000 2.7033 -3.0384 3.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1973 -1.7741 2.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0940 -1.1724 1.6353 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3036 -0.0050 0.9066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5620 0.5862 0.8897 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7725 1.7442 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7218 2.3260 -0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4569 1.7302 -0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2501 0.5682 0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0159 -0.0317 0.2025 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1246 0.7332 0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0274 1.9362 0.0093 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4582 0.1096 0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5733 -1.2726 0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8202 -1.8479 0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9580 -1.0591 0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8505 0.3116 0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6085 0.8993 0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3034 1.3066 0.2916 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.1144 0.9078 1.3882 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8698 2.6480 0.1129 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1268 0.8882 -1.0829 N 0 0 3 0 0 0 0 0 0 0 0 0 -8.4222 0.2113 -0.9833 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5863 1.1807 -2.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7038 2.2434 -2.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1674 2.5269 -3.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5162 1.7608 -4.8221 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3985 0.7055 -4.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9345 0.4132 -3.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5248 -1.7916 0.6670 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9472 3.5657 -1.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0334 4.0707 -1.9273 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1668 4.1391 -1.3153 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3158 5.3582 -2.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7578 5.8582 -1.9815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5242 -3.4861 3.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8949 -2.7802 3.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3388 -3.7496 2.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0057 -2.0323 1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5618 -1.0629 3.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2173 -1.5875 1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3750 0.1386 1.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7500 2.2034 0.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6433 2.1773 -1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0945 -0.9977 0.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6872 -1.8891 0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9103 -2.9163 0.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5259 1.9683 0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2190 0.9545 -0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5624 -0.4343 -1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4491 -0.3899 -0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4344 2.8448 -1.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4781 3.3503 -3.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0983 1.9870 -5.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6685 0.1089 -5.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6238 -0.4109 -3.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0787 5.1564 -3.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6375 6.1191 -1.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9948 6.0600 -0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4361 5.0973 -2.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8696 6.7734 -2.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 3 41 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 8 2 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 45 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 17 2 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 48 1 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 28 2 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 M END > ZINC03217529 $$$$ ZINC03218052 -OEChem-08230709453D 58 60 0 0 0 0 0 0 0999 V2000 1.9263 5.2049 -1.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2626 3.8357 -1.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0462 3.2279 -0.7455 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1032 1.9717 -0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3152 1.2947 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3764 0.0520 0.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2186 -0.5331 1.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 0.1457 0.9641 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0581 1.3927 0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2796 2.0737 0.2862 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4234 1.3853 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4061 0.1693 0.0890 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6954 2.1062 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7203 3.5034 -0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9121 4.1711 -0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0893 3.4646 -0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0814 2.0851 -0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8883 1.3938 -0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8768 0.0052 -0.3065 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8945 -0.8159 -1.3226 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.5559 -2.1915 -1.2120 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2049 -0.3307 -1.0641 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4926 -0.3290 -2.9676 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1320 0.7530 -3.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8142 1.1388 -4.8318 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8625 0.4346 -5.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2266 -0.6522 -4.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5423 -1.0329 -3.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5544 0.8079 -6.8111 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2840 -1.8636 1.6726 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2773 -2.3714 2.1256 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4603 -2.5169 1.7470 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4501 -3.8229 2.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8648 -4.4054 2.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8314 5.6571 -2.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1919 5.0848 -2.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5162 5.8481 -1.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9970 3.9558 -0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6727 3.1925 -2.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2011 3.7008 -0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2107 1.7448 -0.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3193 -0.4711 0.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8975 -0.3037 1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3021 3.0406 0.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8061 4.0590 0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9294 5.2509 -0.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0185 3.9975 -0.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0029 1.5421 -0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2727 -0.4837 0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8773 1.2996 -2.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3109 1.9867 -5.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4838 -1.2020 -5.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0461 -1.8803 -3.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1043 -3.7242 3.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7803 -4.4870 1.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2106 -4.5041 1.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5346 -3.7413 2.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8571 -5.3858 2.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 40 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 8 2 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 44 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 16 17 2 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 49 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 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 M END > ZINC03218052 $$$$ ZINC03220117 -OEChem-08230709453D 63 67 0 0 0 0 0 0 0999 V2000 4.9550 -7.7182 -2.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4284 -7.6579 -2.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9926 -6.2306 -1.9497 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7354 -5.4202 -3.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 -4.1115 -2.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1927 -3.6105 -1.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4569 -4.4239 -0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8503 -5.7338 -0.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7996 -2.3234 -1.3755 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6733 -1.8755 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2318 -0.4347 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0154 1.2810 0.0091 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2132 1.7437 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0475 0.6630 -0.0139 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5124 0.6764 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0007 0.6890 -1.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2409 -0.5023 -2.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6842 -0.4908 -3.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8973 0.7120 -4.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6620 1.9033 -3.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2137 1.8918 -2.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6944 3.4388 0.0038 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0656 4.2279 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2330 5.7255 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3443 6.2116 0.0215 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9494 6.5965 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2331 6.0373 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3419 6.8540 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1903 8.2336 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9123 8.7994 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7957 7.9888 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7814 10.1960 0.0716 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8510 10.9519 0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7703 12.1621 0.3852 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1453 10.2851 0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2784 9.0460 0.0925 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3840 -7.3399 -1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2702 -8.7506 -2.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2983 -7.1071 -3.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0850 -8.2690 -1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9994 -8.0362 -3.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8466 -5.8108 -4.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1346 -3.4790 -3.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3505 -4.0349 0.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0511 -6.3690 0.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6357 -1.9649 0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9340 -2.4866 0.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8726 1.5668 0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8888 -0.2130 0.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0788 -1.4420 -1.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8684 -1.4216 -3.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2479 0.7210 -5.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8288 2.8431 -3.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0302 2.8226 -1.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4479 3.9532 -0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4766 3.9193 0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3538 4.9641 0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3309 6.4203 0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1919 8.4258 0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9362 10.6125 -0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9807 10.9374 0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1468 10.0967 1.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 47 1 0 0 0 0 10 48 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 23 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 20 21 2 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 37 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 60 1 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 M END > ZINC03220117 $$$$ ZINC03220897 -OEChem-08230709453D 61 64 0 1 0 0 0 0 0999 V2000 -14.2882 -4.1465 8.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2885 -3.6042 7.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0377 -3.3519 7.9099 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0327 -2.8632 7.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7924 -2.5960 7.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7714 -2.0991 6.9105 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9864 -1.8675 5.5585 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2295 -2.1306 4.9987 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2480 -2.6323 5.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9511 -1.3629 4.7606 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6767 -1.7320 4.9974 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4162 -2.4354 5.9507 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5753 -1.2709 4.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3246 -1.7893 4.5354 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2199 -1.4645 3.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9740 -1.9343 4.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8515 -1.6043 3.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9705 -0.8022 2.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2175 -0.3280 1.9538 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3397 -0.6634 2.6858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1663 -0.4674 1.5949 N 0 0 3 0 0 0 0 0 0 0 0 0 1.2340 0.3277 2.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3046 -0.9699 0.0230 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5631 -2.0855 -0.1246 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6954 -1.0440 -0.2587 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3474 0.3132 -0.9934 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6875 0.2731 -1.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2239 1.2511 -2.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4142 2.3124 -2.5934 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9308 3.3367 -3.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1169 4.3491 -3.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2245 4.3863 -3.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7594 3.4117 -2.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0502 2.3503 -2.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4665 1.3255 -1.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9052 -5.0738 8.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4294 -3.4130 9.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2423 -4.3389 7.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6716 -2.6769 6.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1474 -4.3376 6.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6254 -2.7762 8.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8059 -1.8912 7.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3985 -1.9467 3.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2136 -2.8412 5.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1515 -0.7479 4.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5375 -0.1816 4.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7704 -1.6313 3.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8817 -2.5581 5.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1185 -1.9701 3.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3103 0.2997 1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3102 -0.2980 2.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0378 1.3872 2.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2690 0.1267 3.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1897 0.0608 1.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3108 -0.5439 -1.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2650 1.2089 -2.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9683 3.3210 -3.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5165 5.1352 -4.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8490 5.2006 -3.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8007 3.4534 -2.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5041 1.3411 -1.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 43 1 0 0 0 0 9 44 1 0 0 0 0 10 11 1 0 0 0 0 10 45 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 2 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 26 35 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 35 61 1 0 0 0 0 M END > ZINC03220897 $$$$ ZINC03221173 -OEChem-08230709453D 66 69 0 0 0 0 0 0 0999 V2000 -6.9760 11.9210 3.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9414 10.8811 3.7749 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0737 11.1986 4.0722 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5112 9.4835 3.9096 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3675 8.5377 4.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9619 7.2340 4.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7011 6.8497 4.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8444 7.7876 3.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2436 9.0923 3.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2932 5.5238 4.2901 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4890 4.9736 3.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0527 5.6550 2.4555 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1321 3.5118 3.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0469 3.0779 2.0581 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7953 1.3663 2.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3020 0.6851 3.3958 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9155 -0.5392 3.3377 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1436 -0.7163 2.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0380 0.5001 1.6566 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2768 0.8018 0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8453 1.0994 0.8069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0826 0.0759 0.8563 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3969 0.3497 1.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7822 1.6463 1.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8532 2.6690 1.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4611 2.3952 1.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5054 -1.9830 1.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3510 -2.2770 0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7498 -3.4584 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3104 -4.3558 1.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4656 -4.0730 2.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0599 -2.8926 2.8343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6603 -5.6473 0.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4723 -6.8278 1.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6109 -5.7148 -0.8596 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7623 -5.7104 1.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1222 11.4779 2.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4111 12.4325 2.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7731 12.6446 4.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3460 8.8349 4.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6217 6.5039 5.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8653 7.4860 3.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5801 9.8184 3.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5879 4.9965 5.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0412 2.9125 3.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6183 3.3150 4.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7130 1.6687 -0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3096 -0.0560 -0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2184 -0.9371 0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1227 -0.4492 1.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8091 1.8603 1.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1544 3.6821 1.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1868 3.1943 1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6976 -1.5794 -0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6257 -3.6852 -0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1204 -4.7777 3.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1804 -2.6730 3.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4858 -6.7828 0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0021 -7.7619 0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5075 -6.7797 2.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0324 -4.8738 -1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1407 -6.6489 -1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6244 -5.6698 -1.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7271 -5.6623 2.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2325 -6.6445 0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3408 -4.8694 0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 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 40 1 0 0 0 0 6 7 1 0 0 0 0 6 41 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 10 11 1 0 0 0 0 10 44 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 15 19 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 24 25 2 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 M END > ZINC03221173 $$$$ ZINC03226513 -OEChem-08230709453D 65 67 0 0 0 0 0 0 0999 V2000 7.1761 -0.8370 -2.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3426 -1.3712 -0.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4662 -0.3093 -0.4964 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9390 0.5964 0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5902 0.0139 1.9247 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1818 -0.1606 -1.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3636 0.8693 -0.5671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0946 1.0192 -1.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6294 0.1349 -2.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 -0.8988 -2.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7222 -1.0428 -1.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2699 0.2884 -2.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4307 1.3428 -2.3195 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2121 2.5533 -2.0294 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5043 3.6105 -1.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6937 3.4886 -1.3749 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1539 4.9149 -1.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4934 5.0867 -1.7599 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1031 6.3067 -1.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3905 7.3662 -1.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0582 7.1968 -0.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5588 5.9809 -0.8406 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0111 8.5963 -0.8327 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1232 9.2423 0.6880 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9054 10.4228 0.5711 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8071 9.2504 1.2238 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0581 8.1135 1.6659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4259 7.0555 2.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1575 6.1658 3.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5259 6.3412 3.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1570 7.4069 2.5763 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4218 8.2905 1.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2471 5.4704 3.9553 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5170 4.4674 4.6645 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4771 3.6635 5.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5182 -0.5883 -2.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7144 0.0562 -1.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8895 -1.5983 -2.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0060 -1.7018 -0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7373 -2.2113 -1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0197 0.7136 0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4586 1.5680 0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9420 0.6878 2.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5095 -0.1033 2.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0706 -0.9577 2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7236 1.5519 0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4596 1.8189 -0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0983 -1.5841 -3.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3603 -1.8413 -2.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1434 -0.4764 -3.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1729 2.6306 -2.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0480 4.2639 -2.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1366 6.4412 -1.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4918 8.0207 -0.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5925 5.8502 -0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3784 9.0759 -1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3599 6.9219 2.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6640 5.3370 3.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2221 7.5458 2.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9126 9.1201 1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7620 4.9423 5.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0310 3.8001 3.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9097 2.9576 6.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1780 3.1181 4.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0276 4.3420 6.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 4 42 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 5 45 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 47 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 48 1 0 0 0 0 11 49 1 0 0 0 0 12 13 2 3 0 0 0 12 50 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 51 1 0 0 0 0 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 52 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 24 25 2 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 M END > ZINC03226513 $$$$ ZINC03230287 -OEChem-08230709453D 62 65 0 1 0 0 0 0 0999 V2000 10.4813 4.3846 2.6316 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1037 3.8832 1.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8319 3.1594 1.3051 N 0 0 3 0 0 0 0 0 0 0 0 0 8.8230 1.7165 1.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8842 0.9760 0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7162 0.6292 -0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7723 -0.0453 -1.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9963 -0.3826 -2.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1642 -0.0409 -1.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1081 0.6387 -0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6294 3.8440 1.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6398 5.2140 0.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4543 5.8935 0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2398 5.2047 0.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2331 3.8290 1.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4229 3.1552 1.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9692 5.9282 0.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9712 7.1257 0.0955 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0166 7.5320 -0.7440 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0885 8.8120 -1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2456 9.6146 -0.8058 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1890 9.2397 -2.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2650 10.5673 -2.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2933 10.9632 -3.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2571 10.0434 -3.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1843 8.7208 -3.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1588 8.3186 -2.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2946 10.4466 -4.5373 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5338 11.3638 -3.9328 S 0 0 0 0 0 0 0 0 0 0 0 0 11.4307 11.5954 -5.0104 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9347 12.4230 -3.1991 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3975 10.3672 -2.7642 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5034 9.6045 -2.9448 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0139 8.8992 -1.8712 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3936 8.9912 -0.6695 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0477 10.1063 -1.0331 S 0 0 0 0 0 0 0 0 0 0 0 0 10.5826 3.5357 3.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4276 4.9232 2.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7028 5.0523 3.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8822 3.2156 0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0024 4.7322 0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6867 1.4491 2.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9086 1.4458 2.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7599 0.8889 0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8599 -0.3120 -2.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0401 -0.9129 -3.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1204 -0.3044 -1.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0205 0.9057 0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5786 5.7455 0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4631 6.9573 0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2965 3.2943 1.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4187 2.0915 1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0365 5.4621 0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6887 6.8920 -1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5199 11.2822 -2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3526 11.9885 -3.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9334 8.0096 -3.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1026 7.2923 -2.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2924 10.1905 -5.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9787 9.5489 -3.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8941 8.2844 -1.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6496 8.5163 0.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 8 9 2 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 9 47 1 0 0 0 0 10 48 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 49 1 0 0 0 0 13 14 1 0 0 0 0 13 50 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 17 18 2 3 0 0 0 17 53 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 54 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 29 30 2 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 32 36 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 35 2 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 M END > ZINC03230287 $$$$ ZINC03230745 -OEChem-08230709453D 69 72 0 0 0 0 0 0 0999 V2000 -6.2866 -0.1587 -6.8539 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7142 0.4772 -5.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9718 -0.5853 -4.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3994 0.0506 -3.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6682 -0.9960 -2.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3209 -1.2163 -2.9237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6476 -2.1743 -2.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3253 -2.9169 -1.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6799 -2.6966 -1.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3459 -1.7334 -1.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6476 -3.8869 -0.4908 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5930 -3.4302 0.7015 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3115 -2.5064 0.1118 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1563 -4.6240 1.3367 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5199 -2.5318 1.9008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0254 -3.1830 3.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7541 -2.4850 3.9586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9820 -1.1335 3.7994 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4753 -0.4707 2.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7456 -1.1822 1.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7155 0.9770 2.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4488 1.5699 3.2707 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1216 1.6397 1.4912 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2791 3.0267 1.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4167 3.6422 1.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5726 5.0102 1.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5946 5.7699 1.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4551 5.1658 0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2902 3.7936 0.7583 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1380 3.1798 0.2554 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6437 4.1177 -0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8613 3.3906 -1.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6301 2.8343 -0.0705 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8993 1.9156 0.7465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6826 2.6280 1.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7765 -0.3749 4.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8155 0.5982 -7.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4741 -0.5716 -7.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9780 -0.9559 -6.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5267 0.8901 -4.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0229 1.2743 -5.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1593 -0.9982 -5.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6632 -1.3825 -4.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2119 0.4635 -2.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7081 0.8477 -3.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7945 -0.6384 -3.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5953 -2.3457 -2.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2108 -3.2753 -0.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3982 -1.5588 -1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7946 -4.8281 -0.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8499 -4.2407 3.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1459 -2.9992 4.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3550 -0.6762 0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5850 1.1563 0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1827 3.0519 2.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4612 5.4872 2.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7216 6.8384 1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6935 5.7622 0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9767 4.9506 0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0247 4.4937 -1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4747 4.0960 -1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5281 2.5917 -1.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5666 1.0738 0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5405 1.5538 1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0915 1.9171 1.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0169 3.4367 1.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8124 -0.2911 4.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7388 -0.9066 5.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3529 0.6218 4.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 47 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 48 1 0 0 0 0 10 49 1 0 0 0 0 11 12 1 0 0 0 0 11 50 1 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 53 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 27 28 2 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 30 35 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 M END > ZINC03230745 $$$$ ZINC03234542 -OEChem-08230709453D 60 63 0 0 0 0 0 0 0999 V2000 2.4889 -1.0000 0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3502 0.3260 0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9989 0.9301 0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1301 0.1147 0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3867 0.6833 0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5272 2.0594 0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4109 2.8735 0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8507 2.3166 0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9021 2.6741 0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6006 2.2475 1.7822 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9965 2.8716 1.8374 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8151 2.3973 0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1165 2.8238 -0.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7207 2.1998 -0.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4780 1.1445 0.2113 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7562 0.5731 0.1603 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8456 1.3637 0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7191 2.5730 0.0752 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1914 0.7620 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3388 -0.6279 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5953 -1.1862 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7197 -0.3682 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5765 1.0164 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3224 1.5807 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9882 -0.9353 -0.1121 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9605 -0.9102 1.2282 S 0 0 0 0 0 0 0 0 0 0 0 0 13.1537 -1.5976 0.8773 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9644 0.4295 1.7020 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1661 -1.8800 2.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3483 -3.1875 2.7739 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6057 -3.7451 3.7977 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7171 -2.9680 4.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9181 -1.3935 3.6466 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4742 -1.4405 0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6159 -1.6335 0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0215 -0.9597 0.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2621 0.0527 0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5270 3.9471 0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7214 2.9531 0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8157 3.7603 0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6870 1.1613 1.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0174 2.5854 2.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9101 3.9579 1.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4941 2.5677 2.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8095 2.8419 0.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9015 1.3111 0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0301 3.9101 -0.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6997 2.4860 -1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2230 2.5037 -1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8071 1.1135 -0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3771 2.1092 0.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8571 -0.3915 0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4672 -1.2629 0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7096 -2.2601 0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4506 1.6484 -0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2120 2.6549 -0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3036 -1.3457 -0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0634 -3.7846 2.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7318 -4.7844 4.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0608 -3.2317 5.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 36 1 0 0 0 0 5 6 1 0 0 0 0 5 37 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 38 1 0 0 0 0 8 39 1 0 0 0 0 9 14 1 0 0 0 0 9 10 1 0 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 12 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 13 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 16 52 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 25 26 1 0 0 0 0 25 57 1 0 0 0 0 26 27 2 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 29 33 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 31 32 2 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 M END > ZINC03234542 $$$$ ZINC03234641 -OEChem-08230709453D 64 67 0 0 0 0 0 0 0999 V2000 -10.0899 2.8267 -4.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7790 4.0384 -3.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1236 4.0560 -1.8732 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8410 5.1650 -1.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2093 6.2636 -1.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8690 6.2445 -3.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1503 5.1301 -3.7823 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1892 7.4363 -3.6395 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9224 7.3872 -0.8913 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5765 7.2125 0.7188 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.6596 6.4924 1.2911 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1793 8.4929 1.1901 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1604 6.1707 0.8373 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3184 4.7991 0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2119 3.9739 1.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9423 4.5139 1.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7760 5.8969 0.9288 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8970 6.7240 0.8352 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4191 6.4827 0.9265 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2772 7.6874 0.8431 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3391 5.6816 1.0170 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0529 6.2369 1.0149 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0116 5.4624 0.9842 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1375 4.0770 0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2343 3.7071 -0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3477 2.4123 -0.7463 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3804 1.4710 -0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7160 1.8326 0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8393 3.1305 0.8159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6645 0.9087 0.6656 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7611 1.3490 1.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4999 0.1944 -0.8752 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 -0.6960 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3935 -0.3638 1.0818 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3469 -2.0611 -0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9282 -3.0573 0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9848 -4.1875 -0.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4427 -3.8370 -1.7913 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0642 -2.5539 -1.7306 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0797 2.9363 -4.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3459 2.7325 -4.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0691 1.9350 -3.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6146 3.2016 -1.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1110 5.1784 -0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8825 5.1130 -4.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1084 7.3249 -3.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4640 7.5019 -4.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5036 8.3442 -3.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9257 8.2698 -1.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3099 4.3710 0.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3421 2.9042 1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0792 3.8683 1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7751 7.7945 0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4523 4.7205 1.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9471 5.8329 1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9909 4.4366 -0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1936 2.1288 -1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6884 3.4121 1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2902 2.1507 0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3869 1.7160 2.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4426 0.5159 1.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2762 -2.9884 1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3861 -5.1555 -0.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3360 -4.4842 -2.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 45 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 9 49 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 16 17 2 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 53 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 22 23 2 3 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 27 28 2 0 0 0 0 27 32 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 39 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 37 38 2 0 0 0 0 37 63 1 0 0 0 0 38 39 1 0 0 0 0 38 64 1 0 0 0 0 M END > ZINC03234641 $$$$ ZINC03235781 -OEChem-08230709453D 60 63 0 0 0 0 0 0 0999 V2000 0.3453 6.3658 5.8673 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0272 5.0793 5.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0038 5.3141 3.7184 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3048 4.2652 2.9113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2943 4.4225 1.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6079 3.3546 0.7146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9321 2.1298 1.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9487 1.9719 2.6417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6303 3.0352 3.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3316 0.7697 0.2217 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6820 1.3184 -1.0414 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2124 -0.0658 0.9601 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0608 -0.0966 -0.0084 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6795 -0.7178 1.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8487 -0.1819 1.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4607 -0.7916 2.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9129 -1.9559 3.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7417 -2.4945 2.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1318 -1.8774 1.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5690 -2.6147 4.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0912 -3.6272 4.8412 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6981 -2.0943 4.8872 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3212 -2.7199 5.9749 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4905 -2.1809 6.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0152 -1.0690 5.9928 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1481 -2.8410 7.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3765 -2.1413 8.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9937 -2.7556 9.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3899 -4.0578 9.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1779 -4.8056 8.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5459 -4.1973 7.5754 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3391 -4.9434 6.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7395 -6.2445 6.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3571 -6.8461 7.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5776 -6.1506 8.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3475 6.6770 5.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3679 7.1502 5.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3216 6.1867 6.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0295 4.7681 5.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6859 4.2950 5.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0415 5.3791 1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5996 3.4765 -0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2069 1.0155 3.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6392 2.9102 4.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4448 -0.1707 -0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2736 0.7153 1.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3654 -0.3731 3.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3159 -3.3937 3.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7730 -2.2930 1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0792 -1.2866 4.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9401 -3.5276 6.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8682 -0.6026 6.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5866 -0.6361 5.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0722 -1.1077 8.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1619 -2.1910 10.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 -4.5160 10.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8612 -4.4899 5.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5755 -6.8180 5.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6650 -7.8793 7.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0569 -6.6298 9.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 43 1 0 0 0 0 9 44 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 35 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 35 2 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 M END > ZINC03235781 $$$$ ZINC03236248 -OEChem-08230709453D 62 66 0 0 0 0 0 0 0999 V2000 -5.5721 -4.0689 7.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1633 -2.8075 6.8848 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5664 -2.5112 5.6202 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3388 -3.4147 4.9081 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7529 -3.1093 3.6249 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3887 -1.9082 3.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6182 -1.0024 3.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2045 -1.2999 5.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4462 -0.4101 5.7334 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1125 0.8126 5.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9137 -1.5281 1.4067 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.9046 -0.1115 1.2957 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0791 -2.3038 1.1634 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7466 -2.0911 0.3756 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4329 -3.4439 0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4285 -4.3948 0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1134 -5.7378 0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8064 -6.1497 0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8066 -5.2221 0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1093 -3.8579 0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0443 -2.8598 -0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3121 -1.6735 -0.0562 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7739 -3.2619 -0.2701 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7447 -2.3163 -0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8942 -1.0837 0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1225 -0.1406 0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2966 -0.4512 -0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4437 -1.6913 -1.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4258 -2.6220 -1.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5644 -3.8357 -1.6446 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7889 -4.0803 -2.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1557 0.7433 -0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4249 1.0669 -0.8689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9629 2.3048 -0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2421 3.2219 0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9832 2.9110 0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4241 1.6688 0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2367 1.1129 0.6832 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1843 -4.1787 8.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6608 -4.1191 7.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1831 -4.8713 6.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6214 -4.3553 5.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3589 -3.8123 3.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3390 -0.0629 3.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0266 1.3466 4.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5068 1.4300 5.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5496 0.5936 4.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2820 -1.4761 -0.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4494 -4.0821 0.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8901 -6.4730 0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5706 -7.2036 0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7898 -5.5487 -0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5726 -4.2065 -0.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8030 -0.8552 0.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3503 -1.9250 -1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9076 -3.3456 -3.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6239 -4.0000 -1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7690 -5.0819 -2.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9863 0.3520 -1.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9481 2.5597 -0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6705 4.1891 0.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4311 3.6338 1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 5 43 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 18 19 2 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 54 1 0 0 0 0 26 38 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 32 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 36 2 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 M END > ZINC03236248 $$$$ ZINC03236709 -OEChem-08230709453D 61 65 0 0 0 0 0 0 0999 V2000 0.4013 -3.0020 -7.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3128 -2.8195 -5.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3013 -1.4250 -5.2849 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2254 -1.0872 -3.9696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2100 0.2486 -3.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1335 0.5926 -2.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0715 -0.3995 -1.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0919 -1.7368 -1.6657 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1631 -2.0789 -3.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0056 -0.0520 0.0614 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1036 -0.8027 1.0479 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9143 -2.2006 0.8765 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0078 -0.1710 2.3171 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7074 -0.4310 0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3385 0.7437 0.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5953 1.0458 0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2328 0.1711 -0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6043 -1.0181 -0.9312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3335 -1.3142 -0.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2815 -1.9601 -1.8472 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7318 -2.9953 -2.1697 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5082 -1.6713 -2.3247 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1070 -2.5120 -3.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8796 -3.8770 -3.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4748 -4.7179 -4.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2956 -4.1683 -5.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5176 -2.7952 -5.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9250 -1.9685 -4.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1381 -0.6256 -4.3087 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9862 -0.1390 -5.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7556 -5.3096 -5.9592 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5776 -5.4310 -7.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8180 -6.6771 -7.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2423 -7.8033 -7.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4253 -7.6939 -5.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1718 -6.4467 -5.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4277 -6.0580 -4.3248 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4601 -2.5309 -7.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3168 -2.5396 -7.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4101 -4.0657 -7.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1742 -3.2907 -5.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6027 -3.2820 -5.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2582 1.0201 -4.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1215 1.6328 -1.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0482 -2.5090 -0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1745 -3.1188 -3.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5842 0.6287 0.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8457 1.4297 1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0805 1.9664 0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2159 0.4059 -0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8417 -2.2325 -0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9763 -0.8808 -2.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2418 -4.2889 -2.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1512 -2.3775 -5.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5594 -0.4015 -6.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9742 -0.5892 -5.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0717 0.9449 -5.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0259 -4.5532 -7.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4563 -6.7756 -8.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4355 -8.7758 -7.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9823 -8.5786 -5.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 10 11 1 0 0 0 0 10 47 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 17 18 2 0 0 0 0 17 50 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 51 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 53 1 0 0 0 0 25 37 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 34 35 2 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 M END > ZINC03236709 $$$$ ZINC03237303 -OEChem-08230709453D 60 63 0 0 0 0 0 0 0999 V2000 2.8884 3.2840 -5.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0719 3.5701 -4.0647 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5907 4.7583 -3.6104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9559 5.6288 -4.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4664 6.8361 -4.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6084 7.1784 -2.6854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2363 6.3132 -1.8091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7346 5.1026 -2.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3752 4.2269 -1.3839 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8506 4.1007 0.1818 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8489 5.4171 0.7169 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5876 3.0391 0.7727 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 3.5771 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8666 2.2278 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4504 1.8112 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4725 2.7478 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1671 4.1071 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1558 4.5164 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1648 5.0298 -0.0118 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7769 6.4052 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8077 2.3281 -0.0129 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0985 1.0303 -0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2023 0.2135 -0.3230 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5045 0.6005 -0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5361 1.5367 -0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8465 1.1327 -0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1444 -0.2064 -0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1213 -1.1418 -0.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8081 -0.7447 -0.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4372 -0.6016 -0.7157 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0100 -1.2335 0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2499 -1.5446 1.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8360 -2.1819 2.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1762 -2.5197 2.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9344 -2.2163 1.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3546 -1.5740 0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3171 2.3085 -5.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8234 3.2765 -5.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3850 4.0487 -6.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8430 5.3643 -5.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9714 7.5134 -4.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2241 8.1222 -2.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3422 6.5812 -0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1264 3.6940 -1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6615 1.4977 0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6838 0.7567 0.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3955 5.5694 0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2167 6.6264 0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1515 6.6046 -0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6666 7.0335 -0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5232 2.9714 0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3057 2.5765 -0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6441 1.8563 -0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3567 -2.1811 -0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0139 -1.4719 -0.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2020 -1.2850 1.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2459 -2.4203 3.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6315 -3.0216 3.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9809 -2.4816 1.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9472 -1.3373 -0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 41 1 0 0 0 0 6 7 2 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 44 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 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 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 34 35 2 0 0 0 0 34 58 1 0 0 0 0 35 36 1 0 0 0 0 35 59 1 0 0 0 0 36 60 1 0 0 0 0 M END > ZINC03237303 $$$$ ZINC03250406 -OEChem-08230709453D 59 63 0 0 0 0 0 0 0999 V2000 -0.8977 -5.7560 -11.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -5.5294 -12.0092 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3064 -4.8690 -11.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1385 -4.4503 -10.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1707 -3.7716 -9.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3678 -3.5132 -10.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5316 -3.9391 -11.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5018 -4.6149 -12.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6638 -5.0275 -13.3245 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6985 -3.6925 -12.0448 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7130 -2.9942 -11.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9948 -3.3236 -8.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9547 -2.6930 -7.4144 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7875 -2.2673 -6.0901 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -1.6126 -5.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8283 -1.3915 -6.0443 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 -1.1635 -4.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6380 -0.4851 -3.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4666 -0.0683 -2.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2768 -0.3207 -1.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2536 -0.9971 -2.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4100 -1.4153 -3.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0967 0.1378 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5329 1.4899 -0.0134 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1752 1.7835 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 -1.2294 1.7567 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3254 3.1218 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1411 3.8771 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0617 3.1700 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3304 3.7688 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3657 5.1521 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1725 5.8738 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0614 5.2803 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2637 2.6360 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4782 2.7100 -0.0262 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6705 -6.3507 -10.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3227 -4.7995 -10.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6149 -6.2906 -11.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2104 -4.6476 -9.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1658 -2.9849 -9.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3867 -4.3769 -13.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5888 -2.8635 -11.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3356 -2.0179 -11.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9884 -3.5688 -10.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0673 -3.5200 -7.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9545 -2.4436 -5.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5669 -0.2869 -3.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2628 0.4566 -1.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3290 -1.1948 -1.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6090 -1.9395 -3.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0628 0.1431 0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4200 -0.5420 0.4941 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 -2.1412 1.1780 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2900 3.6074 0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3131 5.6705 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2242 6.9526 0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9590 5.8807 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 42 1 0 0 0 0 10 11 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 13 2 0 0 0 0 12 46 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 47 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 48 1 0 0 0 0 19 20 1 0 0 0 0 19 49 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 35 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 29 2 0 0 0 0 28 56 1 0 0 0 0 29 34 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 35 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 33 34 2 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 35 36 2 0 0 0 0 M END > ZINC03250406 $$$$ ZINC03260203 -OEChem-08230709453D 65 67 0 0 0 0 0 0 0999 V2000 -7.6764 0.2599 -0.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1056 -0.5913 0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0531 -1.4644 0.0208 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3908 -2.7989 -0.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3040 -3.8107 0.6639 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7255 -1.0239 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7276 -1.8516 -0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4176 -1.4166 -0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0976 -0.1513 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0945 0.6744 0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4053 0.2415 0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7684 0.2900 -0.0724 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4948 1.5941 -0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3937 2.3710 -0.5324 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8990 2.0788 -0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9336 1.1894 0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2326 1.6474 0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5101 2.9870 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4889 3.8746 -0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1858 3.4287 -0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8533 5.5783 -0.5781 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6212 6.2136 -0.8906 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6692 5.9918 0.5094 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7933 5.6737 -1.9381 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2551 5.3381 -3.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5035 4.1793 -3.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9679 3.8519 -4.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1907 4.6740 -5.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9457 5.8288 -5.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4773 6.1607 -4.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6680 4.3476 -6.8663 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9008 3.1443 -6.9394 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3994 2.9453 -8.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9311 3.4811 0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0943 -0.3916 -1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4595 0.9096 -0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8821 0.8682 -1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8999 -1.1995 0.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6877 0.0602 1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4042 -2.7905 -0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6906 -3.0794 -1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2906 -3.8191 1.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0042 -3.5302 1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5552 -4.8035 0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9764 -2.8357 -0.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6416 -2.0602 -0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8450 1.6569 0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1812 0.8852 0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0449 -0.3430 0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7178 0.1444 0.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0344 0.9596 0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3895 4.1227 -0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7169 5.9621 -1.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3343 3.5365 -2.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3796 2.9531 -4.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1184 6.4685 -6.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0652 7.0600 -4.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5243 2.2978 -6.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0491 3.2147 -6.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1859 2.0274 -8.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2242 3.7918 -8.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2510 2.8749 -9.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1183 3.8736 1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6155 2.6568 -0.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0874 4.2703 -0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 40 1 0 0 0 0 4 41 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 47 1 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 12 49 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 19 2 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 52 1 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 M END > ZINC03260203 $$$$ ZINC03262224 -OEChem-08230709453D 62 64 0 0 0 0 0 0 0999 V2000 2.2480 -6.9405 4.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7194 -5.5000 4.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9797 -4.5754 3.6228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4511 -3.1350 3.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7225 -2.2243 2.8778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5260 -1.6435 3.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1441 -0.8080 2.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3853 -0.5514 1.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5849 -1.1407 0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2523 -1.9710 1.6259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2899 0.2926 0.2412 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2934 1.9287 0.4975 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0428 2.5044 -0.5637 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6323 2.1250 1.8635 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3657 2.4898 0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2389 2.4443 1.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5449 2.8775 1.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9820 3.3688 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1048 3.4228 -1.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7895 2.9785 -0.9135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5659 3.9471 -2.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6671 4.4506 -2.4627 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7652 3.8668 -3.4467 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2836 4.4022 -4.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2567 4.2254 -5.7814 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1924 3.6999 -5.5316 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5207 4.6513 -7.0325 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5296 4.5823 -8.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8811 4.3509 -9.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9016 4.2775 -10.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4292 4.4459 -9.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7813 4.6825 -8.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1946 4.7509 -7.6769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3854 4.3789 -10.9220 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4031 3.8464 -0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4576 -7.2459 3.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 -7.5992 5.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1757 -7.0025 4.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7917 -5.4380 4.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5099 -5.1946 5.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9074 -4.6375 3.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1893 -4.8809 2.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5234 -3.0730 3.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2416 -2.8295 4.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1151 -1.8431 4.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0784 -0.3545 2.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9969 -0.9468 -0.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1871 -2.4262 1.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7568 -0.0795 -0.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9007 2.0647 2.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2224 2.8355 2.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1056 3.0179 -1.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5032 5.4627 -4.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1962 3.8716 -4.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3973 5.0056 -7.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9193 4.2239 -9.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1741 4.0927 -11.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8199 4.8132 -8.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0804 4.9351 -6.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4376 4.9290 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0286 3.3754 0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7708 3.5803 -1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 46 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 47 1 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 11 49 1 0 0 0 0 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 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 19 2 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 52 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 M END > ZINC03262224 $$$$ ZINC03274676 -OEChem-08230709453D 69 72 0 1 0 0 0 0 0999 V2000 3.7322 5.1901 -1.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6011 5.1433 -0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9990 6.0567 0.6104 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6550 3.7692 0.0461 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8891 3.1428 0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9492 1.8890 0.8313 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1705 1.2704 1.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3337 1.9022 0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2780 3.1528 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0597 3.7748 -0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4706 3.0844 0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9333 2.1991 -0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7644 1.5238 -0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1258 1.7291 0.9174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6598 2.6185 1.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8315 3.2900 1.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0598 1.0436 1.2101 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2311 -0.2214 0.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6079 -0.7398 0.0670 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4391 -0.9786 1.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4017 -0.3884 1.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5301 -1.0983 2.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7026 -2.3969 1.8988 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7494 -2.9900 1.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6196 -2.2890 0.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1429 -3.2993 2.3635 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.1418 -2.3377 2.6747 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3318 -4.3007 1.3732 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7910 -4.0901 3.7752 N 0 0 3 0 0 0 0 0 0 0 0 0 -5.0479 -3.4400 5.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2481 -5.3797 3.7384 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0773 -6.4867 3.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5393 -7.7592 3.8035 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1745 -7.9322 3.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3412 -6.8333 3.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8729 -5.5549 3.6004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0544 -4.4731 3.5015 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6554 -4.7287 3.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7036 4.9392 -1.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7652 6.1923 -2.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1089 4.4720 -2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6088 5.4815 -0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5530 5.9398 1.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0600 7.0934 0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9552 5.7878 0.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0416 1.3967 1.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2176 0.2937 1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2878 1.4181 0.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1883 3.6435 -0.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0169 4.7514 -0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4303 2.0389 -1.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3467 0.8355 -1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1607 2.7813 2.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2493 3.9779 2.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7594 1.4806 1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2659 0.6236 2.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2781 -0.6410 2.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8903 -4.0039 0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8767 -2.7528 0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0586 -3.6778 5.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3296 -3.7980 5.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9466 -2.3604 4.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1434 -6.3543 3.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1861 -8.6204 3.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7580 -8.9283 3.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2755 -6.9719 3.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1182 -3.7828 3.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2999 -5.2868 4.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4808 -5.3117 2.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 42 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 47 1 0 0 0 0 8 9 2 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 9 49 1 0 0 0 0 10 50 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 51 1 0 0 0 0 13 14 1 0 0 0 0 13 52 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 53 1 0 0 0 0 16 54 1 0 0 0 0 17 18 1 0 0 0 0 17 55 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 56 1 0 0 0 0 22 23 1 0 0 0 0 22 57 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 26 27 2 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 63 1 0 0 0 0 33 34 1 0 0 0 0 33 64 1 0 0 0 0 34 35 2 0 0 0 0 34 65 1 0 0 0 0 35 36 1 0 0 0 0 35 66 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 M END > ZINC03274676 $$$$ ZINC03275425 -OEChem-08230709453D 62 66 0 1 0 0 0 0 0999 V2000 -10.8936 2.7913 -13.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7867 3.6881 -13.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1626 3.0232 -11.9186 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1287 3.8607 -11.3974 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4685 3.4135 -10.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8123 2.1905 -9.7336 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1479 1.7301 -8.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1243 2.4939 -8.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7823 3.7297 -8.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4541 4.1795 -9.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7923 4.4806 -8.0708 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4116 2.0058 -6.8579 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4608 2.7177 -6.3330 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7829 2.2534 -5.1983 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7961 2.9922 -4.6535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4941 4.0619 -5.1469 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0810 2.5024 -3.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0583 3.2652 -2.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3952 2.8024 -1.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7416 1.5850 -1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7503 0.8214 -1.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4254 1.2751 -2.8872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6984 1.5583 1.2133 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.7932 0.9597 1.8585 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4648 -0.2070 1.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5385 -0.6709 2.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9891 -0.0221 3.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3438 1.1588 3.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2543 1.6213 2.9949 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5872 2.7947 3.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9747 3.4898 4.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0546 3.0382 5.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7309 1.8999 4.8911 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3371 2.9235 2.1173 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9230 2.7110 2.7390 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6375 4.0622 1.3221 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3382 3.2650 -14.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4717 1.8271 -13.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6595 2.6430 -12.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2086 4.6523 -12.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0208 3.8364 -13.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7407 2.0590 -12.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9284 2.8749 -11.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6032 1.5994 -10.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4176 0.7794 -8.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1913 5.1293 -10.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9138 4.2962 -8.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6797 1.0558 -6.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0237 1.4001 -4.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7873 4.2157 -3.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3959 3.3916 -1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0128 -0.1299 -1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2155 0.6801 -3.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 1.4631 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1463 -0.7572 0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0351 -1.5786 1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8273 -0.4093 3.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4536 4.3942 4.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3581 3.6029 6.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5613 1.5697 5.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 46 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 47 1 0 0 0 0 11 48 1 0 0 0 0 12 13 2 0 0 0 0 12 49 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 50 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 35 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 28 29 2 0 0 0 0 28 59 1 0 0 0 0 29 34 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 35 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 33 34 2 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 35 36 2 0 0 0 0 35 37 2 0 0 0 0 M END > ZINC03275425 $$$$ ZINC03283041 -OEChem-08230709453D 61 65 0 0 0 0 0 0 0999 V2000 3.7983 -3.7852 -12.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0288 -3.1451 -11.9829 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7663 -2.9261 -10.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9968 -2.2859 -9.8458 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7383 -2.0702 -8.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0616 -3.0600 -7.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8264 -2.8655 -6.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2640 -1.6739 -5.6797 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9352 -0.6840 -6.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1787 -0.8827 -7.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0243 -1.4739 -4.3177 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1344 -0.2024 -3.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7767 0.0174 -2.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8711 1.2203 -1.8941 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3192 2.2415 -2.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4336 3.5320 -2.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8856 4.5541 -2.8778 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2374 4.3379 -4.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1388 3.0988 -4.7646 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6768 2.0217 -3.9913 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5707 0.7926 -4.5176 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3187 -1.0393 -1.6490 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8988 -0.7878 -0.0670 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9687 -0.0657 0.5272 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4505 -2.0381 0.4379 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5024 0.2868 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2253 -0.2411 -0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1277 0.5985 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3046 1.9735 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 2.5040 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6857 1.6558 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7843 3.8499 0.0367 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6768 4.6764 -0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5807 4.1403 0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7858 2.7880 -0.0656 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9386 -3.1269 -12.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9853 -3.9413 -13.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5944 -4.7436 -12.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2327 -2.1868 -12.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8885 -3.8034 -12.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5624 -3.8844 -10.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9066 -2.2677 -10.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2007 -1.3276 -10.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8565 -2.9443 -9.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4987 -3.9861 -7.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0798 -3.6386 -5.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4941 0.2419 -6.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9281 -0.1114 -8.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7809 -2.2239 -3.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1640 3.7139 -1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9727 5.5454 -2.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5928 5.1641 -4.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4147 2.9454 -5.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2442 -1.9259 -2.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0853 -1.3114 -0.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8689 0.1836 -0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6844 2.0656 0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8618 5.7035 -0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5414 4.6416 -1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4427 4.1704 1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4423 4.7472 0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 46 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 47 1 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 11 49 1 0 0 0 0 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 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 19 2 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 23 24 2 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 35 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 M END > ZINC03283041 $$$$ ZINC03292088 -OEChem-08230709453D 66 70 0 0 0 0 0 0 0999 V2000 2.3786 0.7608 2.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9736 1.5065 0.9034 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4748 1.2228 0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3225 1.0525 -0.3279 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7239 1.9798 -1.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2064 1.5667 -2.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6209 2.4871 -3.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5389 3.8167 -2.8808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0530 4.2313 -1.6657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6450 3.3173 -0.8166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3003 -0.3097 -0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1732 -1.0708 -0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1497 -2.4138 -0.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2566 -3.0062 -1.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3854 -2.2467 -1.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4074 -0.9025 -1.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2343 -4.3706 -1.5944 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3630 -5.1018 -1.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3744 -4.6043 -1.0576 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3685 -6.5376 -1.9636 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0209 -7.2444 -1.7175 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8652 -8.9026 -2.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7785 -9.4506 -2.7790 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0754 -10.7761 -3.1180 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3377 -10.9994 -2.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8595 -9.8432 -2.3153 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1948 -9.7821 -1.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7324 -8.6162 -1.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0590 -8.5822 -1.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8606 -9.7047 -1.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3425 -10.8728 -1.6712 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0048 -10.9194 -2.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4129 -12.1483 -2.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0849 -13.1533 -2.7537 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1109 -12.1414 -2.9712 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5089 -13.3541 -3.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6766 -13.3530 -5.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2514 -14.3684 -5.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4634 -0.3136 1.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9205 1.0350 3.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3281 1.0298 2.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8124 2.5775 1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8761 1.6536 -0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9762 1.6671 1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6415 0.1456 0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2660 0.5278 -2.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2227 2.1676 -4.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0764 4.5337 -3.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9910 5.2711 -1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0466 3.6418 0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3139 -0.6111 0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2719 -3.0048 -0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2461 -2.7076 -2.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2853 -0.3118 -1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4066 -4.7887 -1.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6403 -7.1062 -1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1078 -6.5828 -3.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1151 -7.7367 -1.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4755 -7.6731 -0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8965 -9.6646 -0.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9696 -11.7458 -1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0012 -14.2313 -3.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4476 -13.3801 -3.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3228 -12.5151 -5.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6052 -15.2064 -5.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3716 -14.3676 -6.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 42 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 47 1 0 0 0 0 8 9 2 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 9 49 1 0 0 0 0 10 50 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 51 1 0 0 0 0 13 14 1 0 0 0 0 13 52 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 53 1 0 0 0 0 16 54 1 0 0 0 0 17 18 1 0 0 0 0 17 55 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 22 1 0 0 0 0 22 26 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 35 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 31 2 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 37 38 2 0 0 0 0 37 64 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 M END > ZINC03292088 $$$$ ZINC03298961 -OEChem-08230709453D 67 70 0 0 0 0 0 0 0999 V2000 0.2021 0.5426 -1.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9747 0.3070 -0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0902 0.5436 0.9491 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5689 0.3915 2.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8268 0.0324 2.4176 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3084 -0.1195 3.6633 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4787 -0.4581 4.1595 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4264 -0.4592 5.4452 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2262 -0.1234 5.8541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4699 0.1053 4.7381 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1734 0.4760 4.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 0.6166 3.2691 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6748 0.7038 5.5608 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0623 1.1007 5.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7887 1.2905 6.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6896 0.0092 7.5272 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1617 -0.4214 8.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8360 -0.3464 9.9651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7204 -0.0333 10.3238 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7842 -0.6273 10.8808 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5049 -0.4813 12.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6140 0.4951 12.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3350 0.6360 14.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9532 -0.1923 14.9445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8484 -1.1654 14.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1234 -1.3091 13.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6747 -0.0462 16.3078 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3836 -0.7955 17.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0807 -2.1376 17.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7874 -2.8769 18.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7882 -2.2800 19.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0882 -0.9427 18.9303 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3893 -0.1989 18.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6396 0.8928 16.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6221 0.1573 17.6218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2843 2.0214 17.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8602 0.3666 -2.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6450 -0.1416 -1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1592 1.5706 -1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3360 -0.7210 -0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8218 0.9912 -0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8318 0.8070 0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.6026 6.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0768 2.0368 4.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5626 0.3246 4.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7742 0.3544 7.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2883 2.0666 7.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8210 1.5857 6.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4782 -1.4339 8.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9654 0.2780 8.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6600 -0.9306 10.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1362 1.1415 11.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6389 1.3927 14.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3290 -1.8098 15.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8194 -2.0657 12.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2965 -2.6034 16.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5555 -3.9214 18.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3365 -2.8594 19.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8701 -0.4796 19.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6241 0.8454 17.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1351 1.3112 15.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1077 -0.1830 18.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1955 0.8326 17.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2291 -0.7016 17.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0001 2.5533 16.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5127 2.7132 17.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7995 1.6017 18.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 42 1 0 0 0 0 4 12 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 10 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 16 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 43 1 0 0 0 0 14 15 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 34 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 M END > ZINC03298961 $$$$ ZINC03302071 -OEChem-08230709453D 65 69 0 0 0 0 0 0 0999 V2000 1.3322 2.1040 2.9112 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1213 2.2111 2.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6890 1.9142 1.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0080 2.1739 1.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1586 2.5788 2.7021 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1029 2.5956 3.2915 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0924 2.0331 0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0122 1.4278 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0377 -0.0010 0.0214 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6381 -0.6039 -1.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1914 0.1667 -2.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8017 -0.4400 -3.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8649 -1.8342 -3.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3079 -2.6101 -2.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7026 -1.9951 -1.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1650 -2.7468 -0.1022 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2672 -4.1662 -0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5174 -2.4855 -4.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5716 -3.6977 -4.4120 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0534 -1.7361 -5.3336 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6795 -2.4446 -6.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2182 -1.4497 -7.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0875 -0.2605 -7.2313 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8454 -1.8813 -8.5432 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2621 -0.9616 -9.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7106 0.2901 -9.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1307 1.2053 -10.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 0.8511 -11.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6273 -0.4061 -11.8247 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2171 -1.3107 -10.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7693 -2.5407 -11.2350 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7506 -2.8298 -12.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5833 2.0273 -12.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7809 2.3096 -13.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2775 3.5403 -13.9001 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5782 4.4914 -12.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3864 4.2216 -11.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8869 2.9871 -11.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6078 2.4668 -9.9865 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8324 3.0507 2.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4117 1.8727 3.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8036 1.3113 2.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5085 1.0266 0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8799 2.7607 0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6733 2.2103 -0.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0331 1.8095 0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5211 1.7841 -0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1435 1.2443 -1.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2315 0.1618 -3.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3550 -3.6878 -2.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2003 -4.6445 0.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2383 -4.4849 -1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3179 -4.4519 -0.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4968 -3.0576 -6.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9424 -3.0830 -6.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0082 -2.8289 -8.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7380 0.5537 -8.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5940 -0.6736 -12.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1030 -2.1165 -13.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7615 -2.7533 -13.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3731 -3.8402 -12.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5464 1.5681 -14.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4326 3.7631 -14.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9667 5.4529 -13.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6251 4.9705 -10.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 6 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 43 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 12 49 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 57 1 0 0 0 0 27 39 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 33 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 36 37 2 0 0 0 0 36 64 1 0 0 0 0 37 38 1 0 0 0 0 37 65 1 0 0 0 0 38 39 1 0 0 0 0 M END > ZINC03302071 $$$$ ZINC03311951 -OEChem-08230709453D 65 68 0 0 0 0 0 0 0999 V2000 -1.2466 -6.6668 0.9297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6391 -5.4714 0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8710 -5.6281 -1.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8637 -5.4094 0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2925 -4.2009 0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2142 -3.8476 2.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8102 -2.6858 2.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4931 -1.8661 1.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5732 -2.2312 0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9683 -3.3930 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1340 -0.6196 2.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7041 -0.4276 3.1901 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1632 0.7706 3.2621 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9089 1.4190 2.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2423 0.5591 1.3221 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7506 0.8328 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3588 1.4055 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2627 0.5635 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0141 1.0893 0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1946 2.4567 0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0983 3.2983 0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1784 2.7726 0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3470 3.0868 1.7852 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1794 3.5354 3.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6539 4.9634 3.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4495 5.6138 2.2438 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3055 5.5177 4.2883 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8295 6.8051 4.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1470 7.7716 3.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6640 9.0424 3.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8703 9.3639 3.9581 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5506 8.3922 4.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0307 7.1219 4.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4250 10.7267 3.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4748 11.0048 4.3874 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7677 11.6627 3.1278 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3172 -6.7109 0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 -7.5857 0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0814 -6.5552 2.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4382 -4.7765 -1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 -6.5471 -1.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9416 -5.6722 -1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0289 -5.2978 1.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3362 -6.3284 0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2965 -4.5578 -0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6852 -4.4825 2.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7487 -2.4113 3.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1040 -1.6036 -0.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0257 -3.6745 -1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4113 1.5487 -0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7306 -0.0938 -0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4037 -0.5048 -0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8706 0.4317 0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1921 2.8675 0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2394 4.3667 0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0349 3.4302 0.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0338 2.8770 3.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4830 3.4310 4.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4099 5.0210 5.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2128 7.5236 2.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1359 9.7910 2.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4832 8.6373 5.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5561 6.3704 5.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9302 11.4407 2.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1322 12.5583 3.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 47 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 48 1 0 0 0 0 10 49 1 0 0 0 0 11 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 23 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 20 21 2 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 59 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 M END > ZINC03311951 $$$$ ZINC03314880 -OEChem-08230709453D 68 71 0 1 0 0 0 0 0999 V2000 -7.1227 2.4879 -1.8261 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9863 3.1325 -2.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5161 4.3997 -1.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4860 3.4945 -4.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8380 2.1629 -2.7338 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0274 0.9388 -3.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9798 0.0468 -3.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7282 0.3817 -2.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5449 1.6150 -2.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5988 2.5008 -2.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5996 -0.5712 -3.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7793 -1.7520 -3.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3485 -0.2333 -2.5315 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7190 -1.1347 -2.6352 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9275 -0.8083 -2.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0909 0.2657 -1.5966 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0758 -1.7779 -2.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2704 -1.1927 -1.6333 N 0 0 3 0 0 0 0 0 0 0 0 0 5.0927 -0.3409 -2.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2838 0.9727 -1.9687 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1003 1.8110 -2.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7198 1.3458 -3.8499 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5265 0.0380 -4.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7150 -0.8054 -3.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5143 2.1689 -4.5685 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6468 -1.5402 -0.0586 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0526 -1.3768 0.0686 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9902 -2.7605 0.2562 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9025 -0.2953 0.9419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5834 -0.4234 1.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9957 0.5516 2.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7281 1.6619 2.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0548 1.7896 2.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6383 0.8077 1.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7939 2.8668 2.5001 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0709 4.0084 2.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0034 3.5246 3.9641 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1333 2.6180 3.2766 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7667 2.2301 -0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9532 3.1892 -1.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4577 1.5852 -2.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7065 4.8589 -2.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3466 5.1010 -1.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1601 4.1418 -0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8210 2.5917 -4.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3165 4.1957 -3.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6764 3.9537 -4.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9971 0.6806 -3.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1288 -0.9086 -3.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5790 1.8780 -1.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4570 3.4579 -1.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7477 -2.0136 -4.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9563 -2.4469 -3.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2178 0.6257 -2.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5884 -1.9937 -3.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2733 -1.9878 -3.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8201 -2.7045 -1.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7975 1.3372 -1.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2527 2.8313 -2.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0110 -0.3229 -5.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5648 -1.8254 -3.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0112 -1.2870 1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9651 0.4491 2.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6685 0.9056 1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7539 4.6941 3.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5926 4.5141 2.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4820 3.0143 4.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4304 4.3758 4.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 48 1 0 0 0 0 7 8 1 0 0 0 0 7 49 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 50 1 0 0 0 0 10 51 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 13 14 1 0 0 0 0 13 54 1 0 0 0 0 14 15 1 0 0 0 0 14 55 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 18 19 1 0 0 0 0 18 26 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 58 1 0 0 0 0 21 22 1 0 0 0 0 21 59 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 26 27 2 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 62 1 0 0 0 0 31 32 1 0 0 0 0 31 63 1 0 0 0 0 32 38 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 34 64 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 37 38 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 M END > ZINC03314880 $$$$ ZINC03314946 -OEChem-08230709453D 66 68 0 1 0 0 0 0 0999 V2000 1.6321 9.4599 -0.6911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6638 8.4876 -1.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1093 8.0706 -2.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0823 9.1711 -3.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8441 7.2673 -1.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5020 7.3997 -1.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2578 6.2861 -0.9455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6620 5.0253 -0.9308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6965 4.8989 -1.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4407 6.0193 -1.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4677 3.8260 -0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7654 3.9506 -0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8688 2.5658 -0.5909 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6309 1.4314 -0.2824 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0524 0.2142 -0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1279 0.1009 -0.5240 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8721 -1.0060 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0194 -2.1962 0.0106 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.7959 -2.8422 -1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2412 -2.1452 -2.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0209 -2.7864 -3.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3510 -4.1215 -3.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9036 -4.8193 -2.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1222 -4.1841 -1.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3160 -6.4953 -2.7476 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3205 -2.7754 1.3956 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7398 -3.6297 0.9889 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1132 -1.6553 2.2451 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5135 -3.7980 2.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4649 -3.2316 3.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4049 -4.0306 3.6427 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3867 -5.4035 3.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4275 -5.9700 2.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4933 -5.1661 1.9937 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3072 -6.1922 4.0591 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2646 -5.5405 4.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0464 8.9730 0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2250 10.3425 -0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6023 9.7569 -0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1319 7.3779 -2.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7022 8.9532 -2.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5236 7.5837 -1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0525 9.4681 -2.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6752 10.0536 -3.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1049 8.4784 -3.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9623 8.3766 -1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3086 6.3906 -0.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1643 3.9256 -1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 5.9221 -1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2289 4.9260 -0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3528 3.0761 -0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0752 2.4752 -0.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5757 1.5216 -0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2897 -0.9019 1.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6819 -1.1073 -0.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0177 -1.1027 -2.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4102 -2.2447 -4.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1770 -4.6207 -4.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5493 -4.7299 -0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4760 -2.1632 3.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1506 -3.5872 4.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4111 -7.0386 2.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7466 -5.6066 1.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8384 -4.8270 4.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9384 -6.2829 5.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7473 -5.0143 5.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 47 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 48 1 0 0 0 0 10 49 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 14 1 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 14 53 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 54 1 0 0 0 0 17 55 1 0 0 0 0 18 19 1 0 0 0 0 18 26 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 56 1 0 0 0 0 21 22 1 0 0 0 0 21 57 1 0 0 0 0 22 23 2 0 0 0 0 22 58 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 59 1 0 0 0 0 26 27 2 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 35 36 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 M END > ZINC03314946 $$$$ ZINC03318195 -OEChem-08230709453D 72 75 0 1 0 0 0 0 0999 V2000 -7.4254 0.1189 -0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7295 -0.7325 0.7494 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6461 -1.4993 0.1293 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9110 -2.8337 -0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6845 -3.8827 0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3585 -0.9572 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3313 -1.6842 -0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0608 -1.1489 -0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8099 0.1164 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8356 0.8411 0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1073 0.3081 0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5207 0.6593 -0.1635 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3570 1.9882 -0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3245 2.7039 -0.4900 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9994 2.5746 -0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1130 1.7548 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3760 2.3084 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5407 3.6731 -0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4415 4.4910 -0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1730 3.9496 -0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6625 6.2273 -0.6140 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4858 6.8476 -0.1139 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9566 6.5333 -0.1130 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7014 6.5293 -2.2417 N 0 0 3 0 0 0 0 0 0 0 0 0 1.4509 6.7066 -2.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1681 8.1777 -3.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4940 8.8663 -2.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2392 10.2169 -2.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6489 10.8766 -3.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3179 10.1867 -4.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5777 8.8374 -4.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9291 6.6150 -2.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5230 7.8515 -3.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7378 7.9331 -3.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3587 6.7858 -4.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7701 5.5504 -4.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5553 5.4595 -3.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9748 4.2450 -3.1753 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6740 3.1038 -3.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7044 0.8040 -0.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8361 -0.5302 -1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2315 0.6894 0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4505 -1.4176 1.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3188 -0.0834 1.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9432 -2.8866 -0.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2373 -3.0263 -1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8817 -4.8755 0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6523 -3.8298 1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3582 -3.6901 1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5264 -2.6682 -0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2620 -1.7142 -1.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6395 1.8234 0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9061 0.8735 1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2541 0.0789 -0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9859 0.6895 0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2383 1.6753 0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5318 4.1015 -0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3160 4.5887 -0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5425 6.2428 -3.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6335 6.2382 -2.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1700 8.3500 -1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2832 10.7560 -1.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4465 11.9310 -3.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6380 10.7021 -5.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1005 8.2984 -5.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0381 8.7497 -2.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2011 8.8959 -3.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3059 6.8547 -4.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2576 4.6561 -4.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6529 3.0402 -3.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1033 2.2020 -3.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7990 3.1987 -4.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 5 47 1 0 0 0 0 5 48 1 0 0 0 0 5 49 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 50 1 0 0 0 0 8 9 1 0 0 0 0 8 51 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 52 1 0 0 0 0 11 53 1 0 0 0 0 12 13 1 0 0 0 0 12 54 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 55 1 0 0 0 0 17 18 1 0 0 0 0 17 56 1 0 0 0 0 18 19 2 0 0 0 0 18 57 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 58 1 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 32 1 0 0 0 0 25 26 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 61 1 0 0 0 0 28 29 1 0 0 0 0 28 62 1 0 0 0 0 29 30 2 0 0 0 0 29 63 1 0 0 0 0 30 31 1 0 0 0 0 30 64 1 0 0 0 0 31 65 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 66 1 0 0 0 0 34 35 1 0 0 0 0 34 67 1 0 0 0 0 35 36 2 0 0 0 0 35 68 1 0 0 0 0 36 37 1 0 0 0 0 36 69 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 39 72 1 0 0 0 0 M END > ZINC03318195 $$$$ ZINC03323077 -OEChem-08230709453D 66 68 0 0 0 0 0 0 0999 V2000 15.3140 5.8043 6.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0235 4.5788 5.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3172 4.1089 4.8206 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3417 3.7407 5.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8770 5.2327 3.9462 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0311 2.9018 3.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0551 2.2981 3.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7957 1.1910 2.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5060 0.6851 2.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4791 1.2964 3.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7450 2.3998 3.8879 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2481 -0.4035 1.6241 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9926 -0.9241 1.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7449 -2.0972 2.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4699 -2.6264 2.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4356 -1.9844 1.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6852 -0.8135 1.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9593 -0.2819 0.9872 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1418 -2.5208 1.7471 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6963 -3.1419 2.8572 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4411 -3.3063 3.8003 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2730 -3.6320 2.9267 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0399 -4.2608 4.2145 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8074 -4.7559 4.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9508 -4.6648 3.5829 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4976 -5.4096 5.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4798 -5.5155 6.7143 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1836 -6.1267 7.9147 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9149 -6.6295 8.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9386 -6.5326 7.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2213 -5.9238 5.9635 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3283 -7.1818 7.4694 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4398 -6.4762 6.6139 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1611 -7.2162 8.8801 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3310 -8.7557 6.9546 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1784 -9.7445 7.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0438 5.5420 7.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7128 6.6049 5.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3923 6.1391 6.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2936 4.8411 4.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6246 3.7782 6.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2634 3.4060 5.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5487 4.6138 6.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9429 2.9401 6.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1472 5.4951 3.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0840 6.1058 4.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7987 4.8980 3.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0587 2.6922 3.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5960 0.7193 1.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4737 0.9073 3.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9471 2.8730 4.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5494 -2.5962 2.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2771 -3.5392 2.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8821 -0.3164 0.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1526 0.6315 0.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5665 -2.4452 0.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0991 -4.3570 2.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5922 -2.7894 2.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4690 -5.1195 6.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9423 -6.2093 8.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6871 -7.1034 9.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4572 -5.8454 5.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7715 -9.0230 6.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2223 -9.4405 7.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8961 -9.8116 8.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0473 -10.7171 7.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 8 49 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 50 1 0 0 0 0 11 51 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 52 1 0 0 0 0 15 16 1 0 0 0 0 15 53 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 19 20 1 0 0 0 0 19 56 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 29 30 2 0 0 0 0 29 61 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 62 1 0 0 0 0 32 33 2 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 M END > ZINC03323077 $$$$ ZINC03352054 -OEChem-08230709453D 66 69 0 1 0 0 0 0 0999 V2000 -6.7415 -2.4780 0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4311 -2.1900 0.1824 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2257 -2.3431 -1.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2654 -2.7613 -1.9707 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0600 -2.9179 -3.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8168 -2.6511 -3.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7692 -2.2365 -3.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9777 -2.0806 -1.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5096 -1.9722 -3.6105 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3945 -2.2301 -2.8987 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4762 -2.7903 -1.8228 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0724 -1.8320 -3.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0249 -1.1886 -4.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2618 -0.8197 -5.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4047 -1.0861 -4.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3153 -1.7234 -3.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0848 -2.1027 -2.6943 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7768 -2.0578 -2.2642 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8317 -2.1955 -3.2064 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4449 -3.0823 -1.3371 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1124 -0.7033 -1.3726 N 0 0 3 0 0 0 0 0 0 0 0 0 3.6435 -0.6027 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7688 -0.9551 0.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6774 0.0133 1.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7098 -0.3101 2.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8337 -1.6019 2.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9249 -2.5702 2.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8927 -2.2469 1.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8440 0.3455 -1.9416 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2158 0.4211 -1.7494 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9368 1.4551 -2.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2928 2.4211 -3.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9248 2.3552 -3.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1958 1.3196 -2.6979 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8502 1.2540 -2.8847 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2533 2.2871 -3.6712 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6174 -2.7992 -5.2157 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7361 -3.2274 -5.9948 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4640 -1.8213 0.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9913 -3.5164 0.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7688 -2.3159 1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2369 -2.9652 -1.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8712 -3.2439 -3.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1686 -1.7547 -1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4395 -1.6034 -4.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8663 -0.9798 -5.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3385 -0.3223 -6.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3708 -0.7956 -4.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0168 -2.6041 -1.7401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8132 -1.2920 0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3111 0.4163 0.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5808 1.0224 0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4199 0.4464 2.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6432 -1.8557 3.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0219 -3.5795 2.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1831 -3.0036 1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7208 -0.3299 -1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0053 1.5109 -2.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8595 3.2296 -3.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4248 3.1116 -3.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1791 2.1156 -3.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4370 3.2534 -3.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6884 2.2802 -4.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4416 -3.3049 -7.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0751 -4.2006 -5.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5450 -2.5033 -5.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 5 43 1 0 0 0 0 6 7 2 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 9 45 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 46 1 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 15 16 2 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 49 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 22 1 0 0 0 0 21 29 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 27 2 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 37 38 1 0 0 0 0 38 64 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 M END > ZINC03352054 $$$$ ZINC03356068 -OEChem-08230709453D 66 69 0 1 0 0 0 0 0999 V2000 4.8096 9.1356 -3.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5996 10.4346 -2.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3202 10.3756 -1.5598 N 0 0 3 0 0 0 0 0 0 0 0 0 2.0823 10.7528 -2.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8957 12.2458 -2.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1973 12.7960 -1.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0307 14.1659 -1.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5531 14.9847 -2.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2466 14.4341 -3.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4181 13.0646 -3.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2734 9.8824 0.0203 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0939 10.4388 0.5846 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5648 10.1266 0.5604 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0524 8.1343 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1565 7.3006 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9906 5.9311 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7051 5.3869 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5954 6.2338 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7755 7.6015 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5197 3.9206 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4879 3.1856 -0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2773 3.3984 0.0077 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1031 2.0209 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0159 1.3203 0.0093 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 1.2021 -0.6586 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3343 0.7253 -0.0163 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4908 -2.1376 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2683 -0.7699 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3645 -1.9699 -0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5457 -2.6821 -0.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6410 -2.1998 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5500 -1.0025 0.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3701 -0.2883 0.7146 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8053 -2.9011 0.0290 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8294 -4.1248 -0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2124 -4.7674 -0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7615 9.1796 -3.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8170 8.2932 -2.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9999 9.0085 -3.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5922 11.2770 -2.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4093 10.5617 -1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1412 10.4529 -3.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2372 10.2535 -1.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7853 12.1559 -0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4891 14.5962 -0.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4197 16.0547 -1.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6548 15.0738 -3.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9600 12.6344 -3.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1505 7.7229 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8533 5.2814 -0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5981 5.8192 0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9179 8.2578 0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5047 3.9849 0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5508 -2.4884 -1.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4387 -2.3266 0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6918 -2.6677 0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5140 -2.3435 -1.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6197 -3.6140 -1.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4039 -0.6300 1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3000 0.6434 1.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6158 -3.9209 -1.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0761 -4.8042 -0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2308 -5.7009 -1.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4260 -4.9713 0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9657 -4.0880 -0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 46 1 0 0 0 0 8 9 2 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 9 48 1 0 0 0 0 10 49 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 23 27 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 M END > ZINC03356068 $$$$ ZINC03357926 -OEChem-08230709453D 59 61 0 0 0 0 0 0 0999 V2000 -6.1104 6.5763 3.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0705 5.6627 4.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2552 4.9606 3.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2153 4.0470 3.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4122 3.3554 2.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2564 3.9416 2.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5179 3.3104 1.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9372 2.0852 0.7608 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1015 1.5016 1.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8325 2.1358 2.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1929 1.4442 -0.2322 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1267 -0.1761 -0.1114 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1178 -0.8188 0.1284 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9561 -0.5099 -1.2159 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1009 -0.4084 1.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4744 -0.2463 1.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2466 -0.4217 2.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6519 -0.7707 3.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2666 -0.9409 3.6745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4936 -0.7566 2.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6227 -1.3135 4.9509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2984 -1.4732 5.9488 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -1.4765 5.0089 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3122 -1.9346 6.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5809 -1.4900 6.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1767 -1.9398 7.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5162 -2.8335 8.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2413 -3.2860 8.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6422 -2.8361 6.9996 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5320 -4.2431 9.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5770 -4.6353 8.7478 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1151 -4.6807 10.1835 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3599 -5.6200 10.9933 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6230 -0.9965 5.0319 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.6912 7.0765 4.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6051 7.3221 2.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7756 5.9812 2.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5758 4.9169 4.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4052 6.2578 4.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7499 5.7063 2.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9204 4.3655 2.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7206 3.3012 4.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5500 4.6420 4.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9308 4.8941 2.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3849 3.7686 0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4327 0.5512 0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7357 1.6807 2.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1402 1.9491 -0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9447 0.0225 0.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3172 -0.2896 2.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5777 -0.8862 2.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2611 -1.2761 4.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1030 -0.7909 5.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1627 -1.5910 7.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9855 -3.1831 9.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 -3.1861 6.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5772 -5.1590 11.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9425 -5.8910 11.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1475 -6.5150 10.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 46 1 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 11 48 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 49 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 18 19 2 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 51 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 28 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 56 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 M END > ZINC03357926 $$$$ ZINC03358892 -OEChem-08230709453D 64 68 0 0 0 0 0 0 0999 V2000 -4.8153 -0.4369 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8770 0.9905 0.0436 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6938 1.6603 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5043 0.9581 -0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2882 1.6461 -0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2774 3.0432 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4707 3.7418 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6820 3.0521 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8526 3.7396 0.0846 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3644 4.0485 1.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4617 5.1425 0.0164 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3829 5.8026 0.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4585 5.1850 0.9775 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3227 7.2642 0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3176 8.1246 0.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5189 9.4665 0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6710 9.8812 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5204 8.3991 -0.2873 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0182 0.8986 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0383 1.4977 -0.1719 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0296 -0.4487 -0.1560 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2574 -1.1181 -0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0474 -2.6103 -0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0764 -3.0650 -0.1923 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1083 -3.4396 -0.2886 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9199 -4.8246 -0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7914 -5.4021 -0.7574 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6007 -6.7756 -0.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5551 -7.5643 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6856 -6.9798 0.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -5.6132 0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9708 -5.0365 1.0027 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8993 -5.9042 1.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0572 -8.9504 -0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5348 -10.1782 0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8116 -11.3253 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3859 -11.2545 -0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8681 -10.0423 -1.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1534 -8.8755 -0.8121 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3866 -7.5827 -1.1288 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3195 -0.7641 -0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2538 -0.7907 0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8256 -0.8448 0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5147 -0.1217 -0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3389 3.5771 -0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3007 4.5974 1.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5419 3.1243 1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6409 4.6593 1.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2320 5.6372 -0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5847 7.7553 1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2297 10.1843 0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9804 10.8895 -0.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7794 -0.8166 -1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8533 -0.8426 0.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0023 -3.0773 -0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0605 -4.7840 -1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4178 -7.5925 1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2766 -6.6364 0.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7301 -5.3179 2.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3993 -6.4201 2.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4681 -10.2331 0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1793 -12.2806 0.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9466 -12.1572 -0.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8022 -9.9997 -1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 44 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 6 7 2 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 11 49 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 50 1 0 0 0 0 16 17 2 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 56 1 0 0 0 0 28 40 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 34 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 37 38 2 0 0 0 0 37 63 1 0 0 0 0 38 39 1 0 0 0 0 38 64 1 0 0 0 0 39 40 1 0 0 0 0 M END > ZINC03358892 $$$$ ZINC03359437 -OEChem-08230709453D 61 64 0 0 0 0 0 0 0999 V2000 -5.8862 3.7405 -1.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6400 3.0208 -1.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3005 1.8015 -1.9406 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1365 1.1726 -1.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4017 1.7676 -0.5591 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7634 2.9318 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8562 3.5505 -0.4593 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9038 3.5737 0.9989 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7502 -0.0489 -2.0215 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3635 -0.7799 -1.4875 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2573 -2.0111 -2.1890 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3432 0.2085 -1.5247 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6091 -1.1865 0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 -0.2801 1.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4558 -0.5939 2.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9944 -1.8253 2.8737 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3389 -2.7355 1.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1451 -2.4137 0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1899 -2.1480 4.2211 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0645 -3.4251 4.6331 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6896 -4.2787 3.8573 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3902 -3.7925 6.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1656 -5.2921 6.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7018 -5.6083 6.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3064 -6.6093 5.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0366 -6.8961 5.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9836 -6.1886 5.7843 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 -5.1915 6.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2451 -4.9012 6.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6072 -5.6820 7.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1369 -4.9843 8.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5457 -5.3389 10.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4171 -6.3976 10.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8829 -7.0989 9.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4782 -6.7410 7.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6468 4.3951 -2.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6349 3.0117 -2.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2783 4.3352 -1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9200 1.3458 -2.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1567 4.2095 0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5285 4.1770 1.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4046 2.7988 1.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2919 -0.4761 -2.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8375 0.6758 0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1869 0.1162 3.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7583 -3.6938 2.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4129 -3.1212 -0.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4156 -1.4526 4.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7440 -3.2330 6.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4321 -3.5495 6.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7449 -5.8497 5.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0465 -7.1648 4.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3458 -7.6754 4.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0326 -6.4152 5.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3276 -4.6390 7.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0641 -4.1221 7.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4529 -4.1598 8.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1815 -4.7913 10.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7336 -6.6770 11.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5634 -7.9262 9.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8421 -7.2889 6.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 9 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 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 9 43 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 30 1 0 0 0 0 23 51 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 28 2 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 M END > ZINC03359437 $$$$ ZINC03360088 -OEChem-08230709453D 61 64 0 1 0 0 0 0 0999 V2000 2.4528 -0.0406 1.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4513 0.7418 0.0769 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4898 0.0451 -0.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1944 1.5681 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2677 2.7752 -0.1077 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 -1.1796 1.7379 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2177 2.9322 -0.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3749 3.7003 -0.6918 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4944 3.2584 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4508 2.0600 0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2963 1.3011 0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2478 0.1292 1.4157 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4275 -0.2559 2.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5316 4.2880 -0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8431 4.4373 0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5683 5.5476 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9923 6.5105 -0.9296 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6928 6.3720 -1.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9462 5.2599 -0.9996 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6806 4.8788 -1.2803 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5914 1.6023 0.0334 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7201 1.0969 -0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7347 -0.0440 -0.9281 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8891 1.8956 -0.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0193 1.3896 -1.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2310 2.2174 -1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2165 3.5304 -0.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3536 4.3041 -0.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5160 3.7849 -1.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5385 2.4778 -1.8292 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4047 1.6933 -1.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6791 1.9738 -2.3721 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6307 0.6277 -2.8493 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6343 4.5524 -1.4138 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5420 5.8819 -0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8386 6.5607 -1.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8391 7.0846 -1.1782 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5833 -0.6970 1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3619 -0.6383 1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4143 0.6561 2.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0694 -0.0024 0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3476 3.2651 -1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3165 1.7244 1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2544 -0.3631 1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2541 -1.2063 2.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6739 0.5078 2.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2916 3.6869 0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5872 5.6668 0.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5666 7.3772 -1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2547 7.1288 -2.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8762 2.9085 -0.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0322 0.3767 -1.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3141 3.9366 -0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3412 5.3170 -0.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4223 0.6793 -2.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6034 0.3513 -3.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3779 -0.0407 -2.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8739 0.5458 -3.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7753 6.4312 -1.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2783 5.8441 0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 22 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 43 1 0 0 0 0 9 21 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 44 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 18 19 2 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 31 2 0 0 0 0 30 35 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 37 38 3 0 0 0 0 M END > ZINC03360088 $$$$ ZINC03364185 -OEChem-08230709453D 62 65 0 0 0 0 0 0 0999 V2000 -12.4852 14.4145 3.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2649 14.4094 2.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4801 15.6587 2.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6190 14.4043 1.7204 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4873 13.1790 2.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0037 11.9238 2.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2969 10.7934 1.9563 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0583 10.9180 1.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5404 12.1872 1.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2599 13.3095 1.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2954 9.7110 0.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7659 8.4895 0.8430 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8294 7.6866 0.4827 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7011 8.3452 0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9585 9.6560 0.6217 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0090 10.7713 0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8736 11.2772 -0.8218 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6874 12.1650 -1.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1936 12.3535 -2.7321 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1123 11.5634 -2.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9232 10.9138 -1.6985 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1476 7.6648 -0.1398 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.6111 5.9254 -0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4035 5.1263 -0.7463 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3349 5.6784 -0.9010 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5112 3.7980 -0.9478 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3755 3.0423 -1.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3563 3.5890 -2.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2335 2.8459 -2.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1181 1.5409 -1.8102 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1461 0.9930 -1.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2639 1.7435 -0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9160 0.7410 -2.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0247 1.2173 -2.7921 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 -0.5154 -1.6414 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.5206 14.4182 4.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0477 15.3044 4.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0443 13.5245 4.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3232 15.6551 0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0426 16.5486 2.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5155 15.6623 2.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1781 13.5143 2.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1814 15.2942 2.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4620 14.4007 0.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9623 11.8288 2.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7009 9.8142 2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5806 12.2905 0.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8624 14.2922 1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3720 11.5751 1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0375 10.4313 0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5510 12.6438 -0.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6076 13.0037 -3.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4999 11.4678 -3.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3865 5.8365 -1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9881 5.5447 0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3788 3.3677 -0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4459 4.5977 -2.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4425 3.2709 -2.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0619 -0.0166 -0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0568 1.3221 -0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0120 -1.0396 -1.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5149 -0.8953 -1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 46 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 47 1 0 0 0 0 10 48 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 19 20 2 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 M END > ZINC03364185 $$$$ ZINC03368457 -OEChem-08230709453D 60 63 0 0 0 0 0 0 0999 V2000 -1.0257 2.6977 -1.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2363 2.0300 -0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8990 2.3260 1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5294 3.4445 1.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1404 3.7184 3.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1145 2.8688 3.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4803 1.7475 2.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8724 1.4760 1.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8902 3.2156 5.0687 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7586 4.6140 5.2843 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1528 2.5640 5.0442 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9952 2.4691 6.2451 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6529 2.8144 6.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2432 4.1174 6.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0896 4.4770 6.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0324 3.5390 6.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6448 2.1963 6.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2873 1.8313 6.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0952 0.4927 6.9845 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8386 -0.4324 7.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1730 -0.0722 7.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5803 1.2148 7.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3670 3.9163 6.9590 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7310 5.3988 7.6009 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1409 5.4307 7.7751 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0381 6.3614 6.8184 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0229 5.4564 9.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7365 5.9317 9.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1794 5.9728 10.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9120 5.5472 11.7434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2004 5.0769 11.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7559 5.0317 10.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3061 5.5956 13.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6129 6.9487 13.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0489 3.7754 -1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5464 2.4836 -2.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0443 2.3097 -1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2131 0.9522 -0.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7823 2.4179 -0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2342 4.1062 1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8549 4.5946 3.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2413 1.0838 3.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1582 0.5999 1.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4023 1.7922 6.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9656 4.8695 5.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3884 5.5046 6.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1259 0.1994 6.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5408 -1.4602 7.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8944 -0.8250 7.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6178 1.4797 7.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0798 3.3097 6.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1654 6.2676 8.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1727 6.3399 10.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7728 4.7444 12.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7625 4.6642 10.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2265 5.4642 13.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7288 4.7979 13.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6925 7.0801 13.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1902 7.7464 13.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1746 6.9837 14.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 41 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 43 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 44 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 16 17 2 0 0 0 0 16 23 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 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 21 22 2 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 25 2 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 M END > ZINC03368457 $$$$ ZINC03379206 -OEChem-08230709453D 69 72 0 1 0 0 0 0 0999 V2000 3.7286 -6.6455 -9.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7796 -6.7734 -7.9647 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0521 -7.2048 -8.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0192 -7.3235 -7.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7188 -7.0049 -6.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4406 -6.5770 -5.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4713 -6.4593 -6.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1313 -6.2596 -4.3408 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1296 -5.3997 -4.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5623 -4.8246 -4.9741 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7144 -5.1529 -2.6420 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4710 -6.1023 -2.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8453 -4.4918 -1.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0024 -3.1197 -1.9548 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0372 -2.5128 -1.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9203 -3.2791 -0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7664 -4.6518 -0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7290 -5.2582 -1.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5488 -4.2873 -2.6197 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6913 -4.4425 -1.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9111 -5.2782 -0.7387 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4834 -3.5966 -1.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4075 -3.7548 -0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5332 -2.9612 -0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7804 -2.0100 -1.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9046 -1.8517 -2.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2279 -2.6348 -2.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2207 -1.0006 -1.2330 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1626 -1.7178 -0.4471 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5073 -0.5625 -2.5541 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8103 0.3490 -0.3654 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3047 1.5159 -1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7710 1.5685 -1.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0412 1.0550 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7378 1.5246 1.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6181 0.3586 1.7071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 0.3706 1.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7754 -7.1277 -4.9339 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7627 -5.6421 -9.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9188 -7.3782 -9.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7443 -6.8238 -8.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2908 -7.4499 -9.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0118 -7.6610 -7.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4775 -6.1222 -6.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6379 -6.6584 -3.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3146 -2.5214 -2.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1572 -1.4404 -1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7304 -2.8053 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4564 -5.2505 0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6088 -6.3307 -1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2156 -4.4967 0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2230 -3.0823 0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1058 -1.1104 -3.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9129 -2.5072 -3.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5982 2.3906 -0.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7841 1.5825 -2.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4687 2.5967 -1.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5014 0.9434 -2.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0255 -0.0348 0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9829 1.4283 0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0085 1.7565 2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3501 2.3996 1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7087 0.3803 2.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1259 -0.5708 1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4877 1.2747 1.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5147 -0.5089 1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7479 -8.1311 -4.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7569 -6.9453 -5.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5858 -6.3955 -4.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 5 6 2 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 17 2 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 29 2 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 31 37 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 36 37 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 M END > ZINC03379206 $$$$ ZINC03394668 -OEChem-08230709453D 64 68 0 0 0 0 0 0 0999 V2000 0.0807 1.1188 -1.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0801 0.3691 -0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3151 0.9267 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2348 0.2369 0.8268 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9216 -1.0128 1.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6888 -1.5760 1.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7626 -0.8857 0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4869 -1.4529 0.0250 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6307 -2.8265 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8405 -3.3678 -0.1262 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9784 -4.6816 -0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9180 -5.4635 -0.0528 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2943 -4.9298 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4376 -3.6092 0.1038 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4010 -5.7471 0.1862 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3491 -5.2900 -0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0752 -5.5480 1.3325 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.6259 -6.2473 0.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0451 -6.4780 -0.3509 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2212 -6.9950 -0.3257 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6276 -7.1273 0.9161 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6160 -6.6570 1.7241 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6041 -6.6065 3.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5568 -7.7821 3.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5393 -7.7317 5.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5800 -6.5069 5.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6335 -5.3320 5.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6453 -5.3811 3.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5680 -6.4580 7.2516 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5121 -7.7061 7.9452 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9229 -7.6804 1.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6602 -7.0291 2.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8689 -7.5505 2.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3541 -8.7177 2.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6325 -9.3719 1.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4200 -8.8579 0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7133 -9.4965 -0.1785 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2829 -10.6919 -0.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5460 1.7366 -0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6090 1.7539 -1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5436 0.4081 -1.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5626 1.9025 -0.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1999 0.6750 1.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6421 -1.5489 1.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4448 -2.5518 1.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2527 -0.8818 -0.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2842 -5.3575 0.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2956 -6.7112 0.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9843 -4.6182 -0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2681 -6.2465 -0.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5292 -8.7358 3.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4980 -8.6462 5.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6656 -4.3787 5.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6869 -4.4664 3.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3820 -8.3076 7.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6035 -8.2381 7.6633 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5082 -7.5246 9.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2848 -6.1184 2.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4391 -7.0458 3.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3012 -9.1196 2.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0169 -10.2823 0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2513 -10.4645 -1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6190 -11.1000 -1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4128 -11.4229 0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 5 6 2 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 31 1 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 34 35 2 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 62 1 0 0 0 0 38 63 1 0 0 0 0 38 64 1 0 0 0 0 M END > ZINC03394668 $$$$ ZINC03397241 -OEChem-08230709453D 66 70 0 0 0 0 0 0 0999 V2000 -11.1548 5.6527 12.7922 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3811 5.3804 12.1109 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.3014 5.1097 10.7823 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4560 4.8363 10.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3786 4.5612 8.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1390 4.5575 8.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9808 4.8267 8.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0656 5.1063 10.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0521 4.2621 6.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7911 4.2604 6.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6974 3.9911 4.6486 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9418 3.7094 3.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9481 3.4221 2.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1304 3.1658 1.9337 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3325 3.1866 2.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3620 3.4624 3.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1618 3.7320 4.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1598 4.0060 5.9591 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.3917 3.9829 3.9546 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3458 3.8476 2.7475 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2524 4.1254 4.6605 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0266 4.2289 3.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8763 3.7047 4.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6670 3.8090 3.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6005 4.4345 2.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7428 4.9622 2.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9562 4.8566 2.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0555 4.5660 1.8447 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0456 4.4816 2.8408 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1645 5.6746 0.9624 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8970 3.2189 0.8947 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8403 3.0623 0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7788 4.1065 0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9909 5.1129 -0.9545 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7055 4.4750 -2.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6366 3.3261 -2.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1553 2.0423 -1.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7263 1.9262 -0.6217 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.6758 6.5233 12.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3600 5.8521 13.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4932 4.7906 12.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4156 4.8397 10.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2767 4.3484 8.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0190 4.8202 8.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1696 5.3192 10.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9024 4.4707 6.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0221 3.4036 2.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1349 2.9437 0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2562 2.9800 2.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3027 3.4748 4.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2829 4.1562 5.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9276 3.2163 5.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7722 3.4019 4.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6867 5.4540 1.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8488 5.2649 2.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1970 3.6333 0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8184 4.6340 1.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3244 5.9642 -0.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0245 5.4587 -0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3174 4.0988 -2.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7788 5.2338 -3.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6638 3.2072 -3.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6405 3.5507 -2.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4797 1.1951 -2.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0670 2.0514 -1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0184 1.0647 -0.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 5 43 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 44 1 0 0 0 0 8 45 1 0 0 0 0 9 18 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 15 16 2 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 2 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 31 32 2 0 0 0 0 32 38 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 37 38 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 38 66 1 0 0 0 0 M END > ZINC03397241 $$$$ ZINC03432275 -OEChem-08230709453D 64 68 0 0 0 0 0 0 0999 V2000 14.0154 -3.9131 -0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1170 -2.8975 -0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0003 -1.4941 -0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2555 -1.0394 -0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0121 -2.1193 -0.6354 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3639 -3.1384 -0.5766 N 0 0 0 0 0 0 0 0 0 0 0 0 16.7112 0.3969 -0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7666 -0.6907 0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0998 -0.3359 -1.0565 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9602 0.3957 -0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2618 0.7750 -2.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1039 1.5191 -1.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6406 1.8855 -0.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3379 1.5136 0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4936 0.7650 0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3769 2.6968 -0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1938 1.7699 -0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3598 0.5733 -0.4967 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9557 2.2737 -0.3533 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8638 1.3219 -0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5596 2.0657 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5511 3.2786 -0.1161 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4025 1.3831 -0.0130 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1831 2.0715 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1049 3.3104 0.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1012 3.9984 0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2332 3.4256 0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1495 2.1825 -0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0541 1.5042 -0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1400 0.2864 -1.1813 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0549 -0.2336 -1.7677 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3261 4.3957 0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6727 4.4213 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4485 5.5070 0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8886 6.5681 0.9563 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5545 6.5530 1.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7569 5.4677 0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4501 5.1969 1.1743 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5362 -4.0859 -1.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4351 -4.8485 0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2782 -3.5394 0.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0320 0.6670 0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5441 0.5203 -1.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8873 1.0424 -0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0519 0.2146 0.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0975 -1.2854 0.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6229 0.4884 -3.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5598 1.8145 -2.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9766 1.8051 1.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0353 0.4707 1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2620 3.3292 -1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4336 3.3216 0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0115 0.6919 0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8399 0.6996 -1.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4144 0.4151 0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9830 3.7422 1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0234 1.7477 -1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8481 -1.2077 -2.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8206 -0.3393 -0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4076 0.4496 -2.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1090 3.5946 -0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4943 5.5305 -0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5026 7.4147 1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1289 7.3858 1.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 6 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 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 42 1 0 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 47 1 0 0 0 0 12 13 1 0 0 0 0 12 48 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 56 1 0 0 0 0 26 38 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 32 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 61 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 35 36 2 0 0 0 0 35 63 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 37 38 1 0 0 0 0 M END > ZINC03432275 $$$$ ZINC03434086 -OEChem-08230709453D 58 61 0 0 0 0 0 0 0999 V2000 5.2348 4.4281 -6.8753 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6612 3.3212 -5.9883 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6826 2.8318 -5.1170 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3359 1.8373 -4.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2791 1.3163 -3.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9280 0.3060 -2.5094 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6302 -0.1879 -2.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6880 0.3306 -3.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0393 1.3449 -4.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2736 -1.2115 -1.6201 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0727 -0.8813 -0.0099 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2331 -0.1753 0.4078 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6560 -2.0930 0.6043 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7229 0.2429 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 -0.2378 0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3598 0.6367 0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5844 1.9981 0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8916 2.4893 0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9619 1.5992 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1405 3.9439 0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2065 4.7163 0.4740 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4029 4.4144 0.3430 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6496 5.8566 0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1555 6.1202 0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4093 7.6037 0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5871 8.4376 -0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7899 9.7119 -0.1498 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9400 10.4875 -0.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7550 9.7281 1.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5151 8.4083 1.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 8.1202 3.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5750 9.1232 3.9305 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8123 10.4266 3.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9025 10.7332 2.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7544 3.0957 0.4707 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0576 4.0288 -7.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4556 4.8014 -7.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5996 5.2427 -6.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2964 2.5066 -6.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8384 3.7205 -5.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2884 1.7005 -3.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6625 -0.0995 -1.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6796 -0.0562 -3.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3054 1.7513 -4.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1440 -2.1145 -1.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2444 -1.3011 0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 0.2549 0.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9750 1.9723 0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1482 3.7981 0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1595 6.3525 -0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2506 6.2459 1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6457 5.6243 1.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5546 5.7309 -0.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5706 8.1462 -1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2430 7.1082 3.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5065 8.8999 4.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9271 11.2085 4.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0866 11.7506 1.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 43 1 0 0 0 0 9 44 1 0 0 0 0 10 11 1 0 0 0 0 10 45 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 11 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 46 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 48 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 30 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 32 33 2 0 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 M END > ZINC03434086 $$$$ ZINC03465182 -OEChem-08230709453D 59 61 0 0 0 0 0 0 0999 V2000 1.9849 -7.1579 4.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4099 -5.7088 4.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7756 -4.8047 3.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2006 -3.3556 3.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5759 -2.4652 2.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3360 -1.8978 2.7481 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2392 -1.0809 1.7946 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 -0.8295 0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6722 -1.4053 0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2440 -2.2170 1.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1498 -0.0042 -0.3636 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1814 1.6364 -0.1404 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7640 2.1942 -1.3103 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7156 1.8595 1.1573 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4913 2.1887 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0920 2.6598 -1.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4047 3.0958 -1.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1240 3.0636 -0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5242 2.5896 1.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1971 2.1559 1.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2880 2.5526 2.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 2.1397 3.3954 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5663 2.9768 2.4078 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2554 2.9118 3.6842 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6634 3.4238 3.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0481 3.8060 2.4367 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4950 3.4571 4.5816 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8302 3.8394 4.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8269 3.2438 5.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1448 3.6189 5.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4728 4.5940 4.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4817 5.1942 3.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1604 4.8186 3.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8050 6.1471 2.4178 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4367 -7.8019 4.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8992 -7.2334 4.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3159 -7.4707 3.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4956 -5.6333 4.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0789 -5.3960 5.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6899 -4.8803 3.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1066 -5.1175 2.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2863 -3.2801 3.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8696 -3.0428 4.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -2.0934 3.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2074 -0.6378 1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1926 -1.2154 -0.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2122 -2.6617 1.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5334 -0.3921 -1.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5334 2.6875 -2.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8674 3.4626 -2.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1486 3.4046 -0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7256 1.7923 1.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7275 3.5258 4.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2823 1.8785 4.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1679 3.2161 5.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5717 2.4851 5.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9198 3.1528 5.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5038 4.8884 3.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3871 5.2864 2.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 46 1 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 11 48 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 49 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 18 19 2 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 52 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 33 59 1 0 0 0 0 M END > ZINC03465182 $$$$ ZINC03465189 -OEChem-08230709453D 62 64 0 0 0 0 0 0 0999 V2000 1.9783 -7.1589 4.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4044 -5.7101 4.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7707 -4.8056 3.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1968 -3.3568 3.5622 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5727 -2.4660 2.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3333 -1.8976 2.7496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2414 -1.0804 1.7961 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4271 -0.8295 0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6697 -1.4062 0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2409 -2.2183 1.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1514 -0.0038 -0.3621 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1817 1.6368 -0.1390 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7640 2.1951 -1.3089 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7156 1.8604 1.1587 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4914 2.1879 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0924 2.6585 -1.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4054 3.0936 -1.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1247 3.0609 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5246 2.5873 1.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1972 2.1546 1.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2885 2.5498 2.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7637 2.1373 3.3965 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5671 2.9731 2.4088 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2563 2.9075 3.6851 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6646 3.4185 3.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0496 3.8004 2.4375 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4963 3.4512 4.5824 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8318 3.8326 4.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8281 3.2363 5.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1464 3.6091 5.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4751 4.5845 4.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4842 5.1860 3.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1627 4.8114 3.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8082 6.1385 2.4181 F 0 0 0 0 0 0 0 0 0 0 0 0 13.9140 4.9935 3.8954 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8926 -7.2336 4.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -7.4720 3.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4297 -7.8033 4.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4901 -5.6354 4.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0737 -5.3970 5.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6850 -4.8803 3.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1015 -5.1187 2.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2826 -3.2821 3.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8661 -3.0438 4.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1858 -2.0928 3.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2092 -0.6366 1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1901 -1.2167 -0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2088 -2.6637 1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5353 -0.3914 -1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5337 2.6866 -2.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8683 3.4599 -2.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1496 3.4011 -0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7256 1.7914 1.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7289 3.5219 4.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2824 1.8743 4.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1691 3.2104 5.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5724 2.4779 5.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9213 3.1415 5.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3896 5.2802 2.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1471 5.8144 4.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5632 4.1458 4.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0726 5.3161 2.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 46 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 47 1 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 11 49 1 0 0 0 0 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 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 19 2 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 53 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 31 32 2 0 0 0 0 31 35 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 33 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 M END > ZINC03465189 $$$$ ZINC03465195 -OEChem-08230709453D 65 67 0 0 0 0 0 0 0999 V2000 -10.2535 10.3322 -8.9874 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1823 9.6610 -7.6144 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0580 10.2962 -6.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9868 9.6250 -5.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8795 10.2507 -4.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1454 11.3437 -3.8081 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1331 11.9192 -3.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8465 11.3991 -3.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5818 10.3043 -3.9408 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5999 9.7304 -4.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8202 11.9790 -2.3785 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7440 11.7265 -0.7437 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.0482 11.9685 -0.2341 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6010 12.4301 -0.2769 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4164 10.0131 -0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4617 9.1063 -0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2133 7.7591 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9197 7.3101 -0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8610 8.2201 -0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1188 9.5785 -0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4737 7.7472 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5541 8.5407 0.0388 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2285 6.4361 0.2456 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1585 6.0434 0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2371 4.5513 0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7760 3.8846 0.6105 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4333 3.9579 0.7997 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5193 2.5628 0.8655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5237 1.7767 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6118 0.4002 0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6898 -0.1958 0.9952 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6828 0.5840 1.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6005 1.9614 1.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6828 2.8105 2.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8558 -0.0696 2.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0544 9.8796 -9.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4522 11.3966 -8.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3045 10.1987 -9.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9835 8.5966 -7.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1312 9.7944 -7.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2568 11.3606 -6.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1090 10.1628 -7.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7881 8.5606 -5.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9358 9.7585 -4.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1460 11.7474 -3.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3415 12.7726 -2.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5817 9.9002 -3.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3956 8.8767 -5.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1521 12.5297 -2.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4759 9.4520 -0.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0336 7.0568 -0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7269 6.2577 0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3040 10.2872 -0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 6.5473 1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7296 6.3238 -0.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2345 4.4978 0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3163 2.2414 -0.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1621 -0.2116 -0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7562 -1.2725 1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4575 3.0053 1.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2561 3.7554 2.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1176 2.2850 2.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6520 -0.2375 1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2204 0.5799 3.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5436 -1.0239 2.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 46 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 47 1 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 11 49 1 0 0 0 0 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 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 19 2 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 53 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 31 32 2 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 M END > ZINC03465195 $$$$ ZINC03465202 -OEChem-08230709453D 65 67 0 0 0 0 0 0 0999 V2000 2.0393 -6.8412 3.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 -5.4264 3.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7548 -4.4082 2.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1596 -2.9934 3.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4807 -1.9905 2.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2388 -1.4880 2.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3859 -0.5685 1.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2346 -0.1485 0.5518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4798 -0.6593 0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1013 -1.5745 1.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3946 0.7810 -0.2795 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4555 2.3766 0.1594 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1341 3.0597 -0.8856 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9029 2.4101 1.5077 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2002 2.9795 0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7071 3.6119 -0.9586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0058 4.0886 -0.9641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8047 3.9362 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2997 3.2993 1.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9861 2.8251 1.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1490 3.1329 2.4826 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7069 2.5782 3.4686 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4139 3.5963 2.4807 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1904 3.3979 3.6915 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5692 3.9767 3.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8680 4.5045 2.4541 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4703 3.9079 4.5044 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7826 4.3459 4.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3778 4.1906 3.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6707 4.6301 2.8444 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3774 5.2126 3.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7899 5.3631 5.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4946 4.9316 5.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5634 5.9989 6.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7905 5.6849 3.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9581 -6.9502 3.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3410 -7.0148 2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5303 -7.5666 3.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5252 -5.3173 3.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1423 -5.2528 4.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6737 -4.5172 2.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0565 -4.5818 1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2407 -2.8843 3.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8579 -2.8198 4.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2429 -1.8147 3.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3556 -0.1761 1.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9630 -0.3381 -0.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0712 -1.9690 0.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7959 0.4919 -1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0859 3.7341 -1.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3951 4.5815 -1.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8182 4.3092 0.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 2.3354 2.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6969 3.8969 4.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2696 2.3313 3.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2091 3.5546 5.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8282 3.7311 2.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1324 4.5140 1.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0362 5.0494 6.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1029 5.2283 6.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2734 6.7185 5.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8734 6.5097 6.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4845 4.8750 3.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9105 5.9884 2.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9987 6.5330 4.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 46 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 47 1 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 11 49 1 0 0 0 0 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 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 19 2 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 53 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 31 32 2 0 0 0 0 31 35 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 M END > ZINC03465202 $$$$ ZINC03465208 -OEChem-08230709453D 62 64 0 0 0 0 0 0 0999 V2000 11.1752 12.2749 9.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1204 11.6163 7.7173 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9807 12.2321 6.9032 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9259 11.5734 5.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8034 12.1800 4.7214 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0422 13.2874 3.9283 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0158 13.8455 3.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7425 13.2931 3.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5049 12.1839 4.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5370 11.6276 4.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7021 13.8553 2.5050 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6364 13.6247 0.8664 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9320 13.9193 0.3626 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4703 14.2952 0.4084 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3687 11.9048 0.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4452 11.0358 0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2439 9.6838 0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9665 9.1923 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8765 10.0641 0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0868 11.4276 0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5062 9.5456 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5594 10.3058 0.0421 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3068 8.2298 -0.1986 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9341 7.7912 -0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9075 6.3005 -0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9435 5.6698 -0.6022 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2674 5.6682 -0.7863 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3036 4.2727 -0.8813 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5885 3.5018 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5499 2.1248 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3753 1.5131 -1.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2612 2.2778 -1.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2316 3.6555 -1.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2640 1.6073 -2.7083 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9871 11.8362 9.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3476 13.3451 8.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2298 12.1127 9.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9479 10.5461 7.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0657 11.7785 7.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1532 13.3022 6.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0354 12.0699 7.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7535 10.5033 5.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8712 11.7356 5.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0324 13.7161 3.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2030 14.7101 2.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5151 11.7547 4.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3539 10.7627 5.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0180 14.3808 2.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4469 11.4148 0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0884 9.0111 0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8104 8.1361 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2477 12.1068 0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5015 8.2937 -1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3555 8.0377 0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0880 6.1806 -0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3117 3.9789 0.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2433 1.5248 0.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4030 0.4360 -1.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9265 4.2521 -2.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1800 1.4104 -2.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4854 2.2597 -3.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8518 0.6668 -3.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 46 1 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 11 48 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 49 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 18 19 2 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 52 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 M END > ZINC03465208 $$$$ ZINC03465215 -OEChem-08230709453D 62 64 0 0 0 0 0 0 0999 V2000 3.3587 -7.0949 3.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5573 -5.6067 3.8369 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7869 -4.7760 2.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9854 -3.2878 3.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2266 -2.4696 2.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9153 -2.1074 2.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2172 -1.3572 1.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8337 -0.9664 0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1493 -1.3363 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8433 -2.0821 0.9151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1304 -0.2080 -0.7072 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1497 1.4004 -0.4300 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8684 1.8874 -1.5550 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6498 1.5029 0.8962 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4146 2.2113 -0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8785 2.7988 -1.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1053 3.4380 -1.6247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8749 3.4935 -0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4131 2.9030 0.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1714 2.2640 0.7095 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2315 2.9589 1.9253 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8269 2.4441 2.9484 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4264 3.5808 1.9109 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1761 3.5968 3.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4761 4.3305 2.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7443 4.7942 1.8593 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3407 4.4714 3.9717 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5964 5.0486 3.7529 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1495 5.0496 2.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3868 5.6244 2.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0797 6.1897 3.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5342 6.1857 4.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2948 5.6166 4.8101 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7014 5.6118 6.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2978 -7.3383 3.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7294 -7.3198 2.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9076 -7.6868 4.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6182 -5.3633 3.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1866 -5.3818 4.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7260 -5.0194 2.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1575 -5.0009 1.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0463 -3.0444 3.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6147 -3.0629 4.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4368 -2.4114 3.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8067 -1.0745 1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6301 -1.0378 -0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8675 -2.3666 0.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1940 -0.6234 -1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2799 2.7585 -2.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4613 3.8947 -2.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8323 3.9931 -0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8062 1.8090 1.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5924 4.1017 3.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3824 2.5734 3.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0925 4.1726 4.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6109 4.6043 1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8159 5.6284 1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0490 6.6350 3.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0778 6.6277 5.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0076 4.7060 6.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0533 6.4852 6.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6140 5.6408 6.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 46 1 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 11 48 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 49 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 18 19 2 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 52 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 M END > ZINC03465215 $$$$ ZINC03465237 -OEChem-08230709453D 59 61 0 0 0 0 0 0 0999 V2000 1.9702 -7.1604 4.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3976 -5.7120 4.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7647 -4.8069 3.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1922 -3.3585 3.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5688 -2.4671 2.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 -1.8976 2.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2441 -1.0798 1.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4245 -0.8295 0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6665 -1.4074 0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2371 -2.2200 1.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1533 -0.0033 -0.3606 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1821 1.6374 -0.1375 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7639 2.1962 -1.3073 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 1.8614 1.1603 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4915 2.1869 -0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0928 2.6570 -1.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4063 3.0909 -1.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1257 3.0575 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5252 2.5845 1.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1974 2.1530 1.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2891 2.5462 2.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7640 2.1342 3.3978 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5681 2.9683 2.4099 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2573 2.9021 3.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6661 3.4118 3.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0514 3.7934 2.4384 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4979 3.4438 4.5834 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8348 3.8241 4.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8300 3.2271 5.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1485 3.5996 5.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4771 4.5759 4.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4855 5.1766 3.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1663 4.8029 3.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7669 4.9426 3.9117 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8844 -7.2341 4.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3006 -7.4738 3.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4211 -7.8052 4.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4834 -5.6383 4.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0673 -5.3987 5.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6789 -4.8806 3.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0951 -5.1203 2.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2780 -3.2848 3.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8618 -3.0452 4.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1893 -2.0924 3.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2116 -0.6351 1.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1871 -1.2183 -0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2046 -2.6663 1.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5377 -0.3905 -1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5341 2.6856 -2.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8694 3.4568 -2.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1508 3.3968 -0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7255 1.7901 1.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7305 3.5170 4.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2825 1.8688 4.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1706 3.2033 5.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5736 2.4688 5.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9235 3.1321 5.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7438 5.9376 2.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3933 5.2714 2.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 46 1 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 11 48 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 49 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 18 19 2 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 52 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 M END > ZINC03465237 $$$$ ZINC03465249 -OEChem-08230709453D 59 61 0 0 0 0 0 0 0999 V2000 -0.6243 -7.4064 4.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1967 -6.1500 4.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1637 -5.0555 3.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6573 -3.7990 3.7258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3022 -2.7210 2.7344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7236 -1.8369 3.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0512 -0.8476 2.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3490 -0.7411 0.9144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6774 -1.6341 0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0033 -2.6179 1.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6780 0.2580 -0.0045 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2409 1.8283 0.2878 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6754 2.5862 -0.8330 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6547 2.1248 1.6145 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5200 1.8882 0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1968 2.2296 -0.8736 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5794 2.2794 -0.8851 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2928 1.9887 0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6164 1.6436 1.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2206 1.6003 1.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3736 1.3315 2.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7824 1.0316 3.6782 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7199 1.3795 2.6527 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3979 1.0608 3.8965 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8880 1.1663 3.6976 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3346 1.4793 2.6143 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7244 0.9128 4.7236 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1092 0.9121 4.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6717 1.7690 3.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0386 1.7703 3.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8463 0.9113 4.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2902 0.0518 5.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9231 0.0491 5.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3795 -0.7909 6.1475 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6862 -7.1741 4.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4040 -7.7542 3.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3675 -8.1861 4.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2586 -6.3823 4.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0235 -5.8022 5.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2256 -4.8231 3.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0565 -5.4033 2.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7191 -4.0314 3.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4370 -3.4513 4.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2689 -1.9200 3.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8522 -0.1572 2.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2224 -1.5569 -0.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8039 -3.3099 1.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1626 0.0321 -0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6432 2.4584 -1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1013 2.5469 -1.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3720 2.0284 0.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6910 1.3384 2.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0843 1.7607 4.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1428 0.0453 4.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3673 0.7308 5.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0418 2.4374 3.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4766 2.4400 2.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9141 0.9115 3.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9238 -0.6182 5.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 46 1 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 11 48 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 49 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 18 19 2 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 52 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 M END > ZINC03465249 $$$$ ZINC03468577 -OEChem-08230709453D 65 67 0 1 0 0 0 0 0999 V2000 0.6596 2.1071 0.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2367 2.5951 -0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6338 1.9912 -0.4153 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5560 0.9055 -0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2805 2.5246 0.8647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4806 2.3721 -1.6022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7502 3.7019 -1.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5226 4.0525 -2.9529 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0365 3.0730 -3.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7753 1.7415 -3.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9954 1.3864 -2.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7293 0.0380 -2.1707 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8528 -0.8771 -3.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1070 -0.5221 -4.2840 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6751 -2.3415 -2.8441 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -3.1171 -4.0582 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7293 -4.4542 -3.9543 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4745 -4.9584 -2.8789 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9001 -5.3074 -5.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1987 -4.7316 -6.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3512 -5.5337 -7.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2202 -6.9067 -7.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9301 -7.4844 -6.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7694 -6.6936 -5.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4245 -7.9244 -8.8101 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1513 -7.1043 -9.9379 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7148 -9.1285 -8.5539 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0279 -8.3293 -8.8966 N 0 0 3 0 0 0 0 0 0 0 0 0 -5.9815 -7.4137 -9.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1778 -7.8119 -10.9922 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4711 -9.5436 -8.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4023 -9.5555 -7.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8419 -10.7581 -6.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3483 -11.9493 -7.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4173 -11.9410 -8.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9773 -10.7421 -8.8671 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7282 1.0198 0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6549 2.5374 0.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2341 2.4166 1.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1888 2.2856 -1.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3053 3.6825 -0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3582 3.6103 0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2758 2.0944 0.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6680 2.2491 1.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3541 4.4689 -1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7289 5.0931 -3.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6429 3.3498 -4.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1775 0.9771 -4.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4560 -0.2380 -1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6728 -2.5109 -2.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4130 -2.6490 -2.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3056 -3.6604 -6.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5774 -5.0893 -8.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8289 -8.5567 -6.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5426 -7.1457 -4.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9368 -7.4672 -9.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5960 -6.3955 -9.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8873 -7.1307 -11.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2225 -7.7584 -11.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5633 -8.8301 -11.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7849 -8.6254 -6.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5689 -10.7681 -6.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6910 -12.8883 -6.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0341 -12.8731 -8.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2499 -10.7363 -9.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 10 2 0 0 0 0 9 47 1 0 0 0 0 10 11 1 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 49 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 25 26 2 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 34 35 2 0 0 0 0 34 63 1 0 0 0 0 35 36 1 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 M END > ZINC03468577 $$$$ ZINC03468582 -OEChem-08230709453D 65 67 0 1 0 0 0 0 0999 V2000 3.0722 10.6820 -5.8211 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2462 10.2888 -4.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8812 10.5565 -3.4606 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9542 10.0377 -3.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6950 12.0603 -3.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9869 10.0564 -2.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2500 10.6088 -2.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2663 10.1466 -1.8392 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0210 9.1337 -0.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7592 8.5809 -0.8338 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7359 9.0433 -1.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4562 8.4854 -1.5563 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3075 7.2014 -1.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2749 6.5542 -0.8336 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9392 6.5699 -1.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0430 5.1923 -0.7243 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9004 4.4812 -0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1537 4.9978 -0.9763 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9295 3.0732 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2529 2.3332 -0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2185 1.0187 0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9840 0.4333 0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1595 1.1607 0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1395 2.4761 0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0187 -1.2463 1.1486 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1864 -1.3965 1.9443 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2812 -1.5439 1.6395 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2412 -2.1819 -0.1996 N 0 0 3 0 0 0 0 0 0 0 0 0 2.5959 -2.4603 -0.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0722 -3.8012 -0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1371 -2.7055 -0.8762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0872 -2.3714 -2.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1771 -2.8948 -2.8732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0505 -3.7421 -2.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8331 -4.0725 -0.8913 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7423 -3.5570 -0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8528 11.7415 -5.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3322 10.4913 -6.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1953 10.0932 -5.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1231 10.8776 -5.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4656 9.2293 -5.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6220 12.5792 -3.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8953 12.4220 -3.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4350 12.2510 -2.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4448 11.3997 -3.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2540 10.5773 -1.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8170 8.7748 -0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5681 7.7902 -0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6761 9.0227 -1.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5253 6.5945 -2.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2855 7.1226 -0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1916 2.7876 -0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1324 0.4453 0.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0947 0.6975 0.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0576 3.0430 0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5916 -2.5039 -1.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2689 -1.6686 -0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0766 -3.7577 0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3992 -4.5929 -0.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0802 -4.0084 -0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5922 -1.7062 -2.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3498 -2.6387 -3.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9042 -4.1470 -2.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5170 -4.7349 -0.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5732 -3.8152 0.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 10 2 0 0 0 0 9 47 1 0 0 0 0 10 11 1 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 49 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 25 26 2 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 34 35 2 0 0 0 0 34 63 1 0 0 0 0 35 36 1 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 M END > ZINC03468582 $$$$ ZINC03644064 -OEChem-08230709453D 63 66 0 0 0 0 0 0 0999 V2000 4.8369 6.3530 0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9324 5.6325 -0.7357 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8059 6.0888 -2.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9770 5.4301 -2.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2771 4.3103 -2.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3981 3.8536 -1.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2308 4.5166 -0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7067 2.7555 -0.8098 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1596 1.5424 -1.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4160 0.3746 -0.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9278 -0.8772 -1.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3204 -1.9079 -1.1012 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 -0.9050 -2.0013 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5998 -2.1013 -2.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7712 -2.1649 -3.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4869 -0.9927 -3.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9940 0.2096 -2.9542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7751 0.2555 -2.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3017 1.4373 -1.8546 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1991 0.4537 -0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1016 -0.0691 1.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1838 -0.2396 1.6918 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2034 -0.3749 2.1740 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3148 -0.4468 1.8162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4104 -0.2235 1.3350 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2167 -1.0411 3.0219 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3715 -1.4766 3.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5764 -0.8150 3.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7134 -1.2418 4.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6546 -2.3383 4.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4524 -3.0029 5.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3133 -2.5738 4.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7759 -2.7614 5.6342 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9790 -2.0304 5.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3785 3.5891 -3.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2949 4.5466 -3.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2058 3.0910 -4.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8390 5.9276 0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8767 7.4109 -0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4491 6.2417 1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3554 6.9615 -2.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8800 5.7885 -3.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3305 4.1602 0.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0543 -3.0098 -2.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1549 -3.1205 -3.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4227 -1.0406 -3.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5368 1.1201 -3.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6605 0.9172 -0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3464 -1.1671 3.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6232 0.0359 2.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6496 -0.7247 3.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4074 -3.8565 5.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3774 -3.0911 4.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8417 -0.9925 5.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7951 -2.4713 5.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2178 -2.0698 4.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9112 2.7401 -2.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7622 5.3956 -4.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3551 4.0250 -4.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2945 4.9015 -3.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9778 2.4088 -4.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5558 2.5693 -5.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6731 3.9400 -5.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 5 6 2 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 9 19 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 16 17 2 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 18 19 2 0 0 0 0 20 21 2 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 22 23 3 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 33 34 1 0 0 0 0 34 54 1 0 0 0 0 34 55 1 0 0 0 0 34 56 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 57 1 0 0 0 0 36 58 1 0 0 0 0 36 59 1 0 0 0 0 36 60 1 0 0 0 0 37 61 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 M END > ZINC03644064 $$$$ ZINC03666674 -OEChem-08230709453D 67 70 0 1 0 0 0 0 0999 V2000 10.4092 -10.2172 3.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5007 -9.1215 2.8245 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9975 -8.1343 1.9942 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1641 -7.1293 1.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8338 -7.1120 1.9152 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3382 -8.0966 2.7494 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1705 -9.1041 3.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7716 -5.8310 1.3361 S 0 0 0 0 0 0 0 0 0 0 0 0 7.6053 -4.7257 1.0162 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7045 -5.7353 2.2696 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1084 -6.3518 -0.0891 N 0 0 3 0 0 0 0 0 0 0 0 0 6.7833 -6.0679 -1.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2068 -4.8144 -1.9642 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1301 -4.8961 -2.8273 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5979 -3.7458 -3.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1493 -2.5149 -3.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2295 -2.4337 -2.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7581 -3.5835 -1.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9124 -7.0577 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9215 -8.4472 -0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -9.1461 -0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5215 -8.4712 -0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4924 -7.0940 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6883 -6.3714 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6644 -4.8973 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7075 -4.2722 -0.0655 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4865 -4.2425 -0.0436 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4638 -2.8417 -0.0363 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2444 -2.1639 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1002 -2.8495 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 -0.6834 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 1.3745 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1754 2.0866 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3898 1.4137 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4159 0.0352 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1533 3.4450 0.0091 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4158 4.1144 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8679 -9.9115 4.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8293 -11.1266 3.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1875 -10.4059 2.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0368 -8.1479 1.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5523 -6.3577 0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2999 -8.0807 3.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7823 -9.8756 3.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8494 -5.9279 -1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6364 -6.9033 -2.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7021 -5.8582 -3.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7537 -3.8092 -4.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7358 -1.6165 -3.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6603 -1.4720 -1.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6021 -3.5200 -0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8605 -8.9805 -0.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7443 -10.2260 -0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5961 -9.0280 -0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5464 -6.5734 -0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6545 -4.7411 -0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2958 -2.3431 -0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1178 -3.9293 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8437 -2.3248 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9254 -0.5574 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9595 1.9011 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3151 1.9706 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3608 -0.4876 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9858 3.8261 0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9691 3.8352 -0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2555 5.1925 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 45 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 16 17 2 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 22 23 2 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 34 35 2 0 0 0 0 34 37 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 37 38 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 M END > ZINC03666674 $$$$ ZINC03793210 -OEChem-08230709453D 60 64 0 0 0 0 0 0 0999 V2000 -6.4921 6.9635 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3697 7.7896 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1133 7.2674 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9377 5.8724 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0805 5.0343 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3621 5.6084 0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9029 3.6383 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6267 3.1510 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5467 4.0306 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7158 5.3307 0.0493 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1466 3.4732 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2025 2.0453 0.0188 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3815 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1763 2.0911 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3828 1.4178 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4060 0.0365 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2152 -0.6791 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2383 -2.0755 -0.0214 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5190 -2.7868 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2683 -4.2728 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1703 -4.9611 1.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9348 -6.3223 1.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8075 -7.0006 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9119 -6.3086 -1.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 -4.9465 -1.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5814 -8.3406 -0.0603 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4854 -8.9876 1.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2312 -10.4821 1.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1284 -11.1748 2.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8780 -12.6468 2.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0616 -14.7580 2.2503 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0340 -14.4671 1.5314 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0935 -13.1867 1.4656 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4781 7.4041 0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4993 8.8618 0.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2542 7.9219 0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2394 4.9785 0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7519 2.9708 0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4553 2.0847 0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6148 3.8113 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6232 3.8210 -0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1615 3.1710 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3095 1.9725 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3504 -0.4874 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9252 -0.5578 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4065 -2.5745 -0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0778 -2.5089 -0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0944 -2.5191 0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2738 -4.4334 2.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8536 -6.8587 2.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8128 -6.8342 -2.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2236 -4.4073 -2.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4169 -8.8500 1.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6618 -8.5539 1.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2997 -10.6197 0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0548 -10.9157 0.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0599 -11.0372 2.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3048 -10.7411 2.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5998 -13.6634 2.6436 N 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 2 3 2 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 3 37 1 0 0 0 0 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 7 39 1 0 0 0 0 8 9 2 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 17 2 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 34 2 0 0 0 0 31 60 1 0 0 0 0 32 33 2 0 0 0 0 32 60 1 0 0 0 0 33 34 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC03793210 $$$$ ZINC03801833 -OEChem-08230709453D 64 68 0 0 0 0 0 0 0999 V2000 1.3598 9.3632 -1.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8818 9.5179 -1.8527 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4439 8.8807 -0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9660 9.0354 -0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5085 8.5109 0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5740 9.1783 1.8623 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1171 8.4001 2.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3941 7.2025 2.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0048 7.2720 0.9467 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1129 6.2036 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4629 6.2726 -0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5246 5.5534 -0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7631 5.6123 -0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9430 6.3986 -1.9402 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8707 7.1257 -2.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6354 7.0545 -1.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2707 6.4660 -2.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4107 6.7322 -1.8422 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6451 6.7946 -2.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7602 6.5880 -3.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6407 6.3287 -4.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3860 6.2621 -3.9811 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1840 5.9780 -4.7936 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7926 5.5396 -6.4334 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1430 5.6313 -5.3239 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9455 5.8878 -4.3548 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0125 6.0153 2.9506 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4348 6.0805 2.8286 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1221 4.9951 3.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6075 5.1649 3.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0865 6.2578 2.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4546 6.4049 2.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2936 5.4429 2.9403 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7420 4.3772 3.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4354 4.2721 3.7707 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4117 8.8561 4.4595 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1019 8.3043 -1.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9337 9.8579 -0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9594 9.8171 -2.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1397 10.5767 -1.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3079 9.0231 -2.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1861 7.8218 -0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0179 9.3754 0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2254 10.0890 -0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3985 8.4715 -1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3311 6.3257 -0.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9985 5.2367 0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3840 4.9443 0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5912 5.0501 -0.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0054 7.7402 -3.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8028 7.6135 -2.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3293 6.8896 -0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5273 7.0009 -1.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7315 6.6346 -4.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7370 6.1731 -5.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7374 6.0257 4.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6500 5.0965 2.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8908 4.9843 4.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8034 4.0551 3.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4036 6.9881 2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8574 7.2485 1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3646 5.5258 2.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3886 3.6238 4.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1256 5.7666 -6.1156 N 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 48 1 0 0 0 0 13 14 1 0 0 0 0 13 49 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 20 21 2 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 23 26 2 0 0 0 0 23 64 1 0 0 0 0 24 25 2 0 0 0 0 24 64 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 33 34 2 0 0 0 0 33 62 1 0 0 0 0 34 35 1 0 0 0 0 34 63 1 0 0 0 0 M CHG 1 64 -1 M END > ZINC03801833 $$$$ ZINC03804742 -OEChem-08230709453D 61 65 0 0 0 0 0 0 0999 V2000 11.1530 7.9539 5.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8458 7.3371 4.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5887 7.9867 3.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2253 7.2570 2.0312 S 0 0 0 0 0 0 0 0 0 0 0 0 7.7748 8.1624 1.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2173 9.0856 2.3503 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1179 9.5755 1.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1757 10.5507 2.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1414 10.8397 1.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0220 10.1726 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9510 9.1935 -0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0088 8.8963 0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0618 8.0072 0.4496 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3643 7.0737 -0.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0680 7.8086 -1.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4317 8.0289 -1.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0816 8.7009 -2.6898 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3611 9.1580 -3.7925 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9860 8.9380 -3.8597 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3479 8.2598 -2.8413 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0533 9.8803 -4.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8988 10.9474 -4.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5412 11.6177 -5.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3553 11.2323 -6.9335 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5166 10.1808 -7.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8598 9.4924 -6.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9652 8.3608 -6.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7957 6.8144 -7.5748 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6076 6.7285 -6.3026 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2866 7.6284 -5.6877 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8232 8.4818 -1.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1025 7.3013 -1.7304 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3966 9.1402 -2.7552 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2949 8.3759 -3.9856 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7982 9.2854 -5.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0486 7.4911 6.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3171 9.0254 5.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3121 7.7845 6.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6817 6.2656 4.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6868 7.5065 3.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7528 9.0582 3.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7477 7.8173 4.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2567 11.0795 2.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4169 11.5951 1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2068 10.4093 -0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4368 6.6441 -1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0079 6.2771 -0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9888 7.6741 -0.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1463 8.8720 -2.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4220 9.2940 -4.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2835 8.0852 -2.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0523 11.2506 -3.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1966 12.4448 -5.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8663 11.7607 -7.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3726 9.8883 -8.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2747 7.9762 -4.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5926 7.5541 -3.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7218 8.7117 -6.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8185 9.6852 -4.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5005 10.1072 -5.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6735 7.8745 -7.7607 N 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 5 13 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 44 1 0 0 0 0 10 11 2 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 24 25 2 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 27 30 2 0 0 0 0 27 61 1 0 0 0 0 28 29 2 0 0 0 0 28 61 1 0 0 0 0 29 30 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 M CHG 1 61 -1 M END > ZINC03804742 $$$$ ZINC03841028 -OEChem-08230709453D 71 75 0 1 0 0 0 0 0999 V2000 -2.1367 1.1416 4.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0696 1.3649 2.8242 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3182 2.8658 2.6407 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0120 3.5848 2.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4531 3.0154 1.0028 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1867 3.1406 0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1602 1.5293 1.2003 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4479 0.7790 1.5545 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1551 0.8420 0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0542 -0.6900 1.8267 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1854 -1.3766 2.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2681 -0.8081 3.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1452 -1.6491 3.6409 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9754 -2.9551 3.6129 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4684 -3.1082 2.7601 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.7889 -3.9509 4.1304 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4062 -5.3578 3.9867 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4522 -6.2311 4.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3361 -6.5811 5.9626 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2976 -7.3789 6.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3709 -7.8337 5.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4843 -7.4880 4.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5248 -6.6870 3.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4264 0.7047 3.1023 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1381 0.9988 2.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9419 1.1561 4.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3563 0.6714 4.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8986 0.0282 3.7854 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0186 0.9527 5.7986 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3700 0.6123 5.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1881 0.5846 4.8028 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5203 0.2432 4.9299 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0423 -0.0602 6.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2316 -0.0280 7.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8972 0.3071 7.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5767 0.9523 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1469 1.3593 2.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1068 1.9210 1.9407 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2468 3.7000 0.6590 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7275 0.8987 4.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4568 0.3184 3.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5612 2.0484 4.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7337 3.2775 3.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0286 3.0169 1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2938 3.4260 3.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2018 4.6517 2.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1719 -0.7202 2.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8380 -1.1908 0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6116 -3.7164 4.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3263 -5.6064 2.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4448 -5.5242 4.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4957 -6.2286 6.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2088 -7.6493 7.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1207 -8.4592 6.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3227 -7.8436 3.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6134 -6.4169 2.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3077 0.7400 5.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9204 2.2445 4.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5585 1.3911 6.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7820 0.8254 3.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1561 0.2171 4.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0852 -0.3232 6.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6422 -0.2654 8.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2644 0.3314 8.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3609 -0.1069 0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3432 1.4804 -0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2968 1.0722 -0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5102 1.8703 3.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0181 0.2987 2.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7983 1.8487 2.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3600 4.6500 0.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 8 1 0 0 0 0 2 24 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 4 5 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 39 1 0 0 0 0 7 8 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 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 47 1 0 0 0 0 10 48 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 24 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 49 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 21 22 2 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 33 34 2 0 0 0 0 33 62 1 0 0 0 0 34 35 1 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 37 38 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 38 70 1 0 0 0 0 39 71 1 0 0 0 0 M END > ZINC03841028 $$$$ ZINC03841028 -OEChem-08230709453D 77 81 0 1 0 0 0 0 0999 V2000 -1.8661 11.0985 -3.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3643 11.0029 -3.6468 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0486 11.6523 -4.9985 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3997 13.1383 -4.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4401 13.8226 -3.8870 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4991 13.6703 -4.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 13.2108 -2.5272 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4088 11.7094 -2.5309 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4790 11.5468 -2.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0500 11.1480 -1.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0982 9.6631 -1.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0686 8.8915 -2.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1284 7.5753 -2.1685 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2092 7.0509 -0.9628 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2165 8.4643 0.0493 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2771 5.7160 -0.5958 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3628 5.3489 0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4245 3.8485 0.9469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7420 3.1164 1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6854 1.7401 1.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5377 1.0960 1.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7040 1.8276 1.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6476 3.2044 0.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0334 9.5378 -3.7399 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0603 9.4679 -4.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8966 8.8126 -4.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3757 7.4207 -4.9645 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6394 7.0457 -4.4169 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0379 6.5926 -5.7965 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5315 5.2395 -6.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5182 5.2799 -7.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0471 3.8668 -7.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1089 2.9578 -7.8277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1586 2.9174 -6.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6875 4.3306 -6.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9286 13.8917 -1.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3835 13.4251 -2.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6403 14.8209 -2.0762 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1516 15.2221 -3.8699 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2886 11.9257 -3.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3501 10.1680 -3.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0293 11.2701 -2.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0135 11.5368 -5.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6283 11.1599 -5.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1794 13.5846 -5.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4592 13.2591 -4.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0417 11.5328 -0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6549 11.4486 -0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2678 5.0248 -1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2606 5.7876 1.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5159 5.7222 1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6976 3.6196 1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5967 1.1681 1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5820 0.0207 1.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6593 1.3240 1.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5590 3.7764 0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8975 8.7546 -4.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9350 9.3606 -5.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8498 6.8925 -6.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0791 4.8516 -5.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0658 5.6678 -8.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3418 5.9274 -6.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4995 3.4789 -6.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7949 3.8955 -8.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2679 1.9511 -8.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5613 3.3457 -8.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7062 2.5296 -5.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9822 2.2699 -7.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4353 4.3018 -5.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 4.7185 -7.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9897 13.7353 -1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7138 14.9603 -1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6692 13.4647 -0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9714 13.0448 -3.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6598 12.8934 -1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5662 15.0313 -1.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3412 15.6730 -4.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 8 1 0 0 0 0 2 24 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 4 5 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 39 1 0 0 0 0 7 8 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 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 47 1 0 0 0 0 10 48 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 24 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 49 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 21 22 2 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 35 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 33 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 34 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 34 35 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 36 73 1 0 0 0 0 37 38 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 38 76 1 0 0 0 0 39 77 1 0 0 0 0 M END > ZINC03841028 $$$$ ZINC03849434 -OEChem-08230709453D 61 64 0 1 0 0 0 0 0999 V2000 1.9478 1.4568 4.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8618 1.5695 3.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1429 2.6853 2.3990 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2696 2.9270 1.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8356 2.1101 1.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7211 2.3536 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5194 3.4202 -0.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4268 4.2442 -0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4820 4.0066 0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6488 4.8792 0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6730 6.1059 0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7824 7.0714 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8793 6.8340 0.4734 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5327 8.2049 -0.6316 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2878 8.4598 -1.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8488 9.5950 -1.8389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 9.7393 -2.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6355 9.8538 -2.4356 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8039 10.6346 -2.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9864 11.5903 -1.4861 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4823 10.5354 -3.3787 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5208 11.5155 -3.7061 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1403 11.6957 -2.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8648 12.8261 -4.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3786 10.9836 -4.8252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7978 10.2953 -5.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5842 9.8112 -6.9027 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9523 10.0075 -6.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5336 10.6912 -5.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7468 11.1791 -4.8001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3663 6.9881 -0.7355 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5486 9.1600 -0.7681 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5541 8.9765 -1.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5516 9.9222 -1.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5554 11.0456 -1.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5583 11.2285 -0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5552 10.2891 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9169 1.3147 3.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9668 2.3696 4.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 0.6057 4.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1073 1.7116 3.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8427 0.6567 2.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0029 1.2787 1.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5784 1.7106 0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2200 3.6040 -1.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2712 5.0716 -1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4884 4.5463 1.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2830 9.8150 -3.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 13.5554 -4.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2452 12.6459 -5.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2443 13.2109 -3.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7294 10.1387 -5.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1300 9.2773 -7.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5670 9.6269 -7.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6025 10.8445 -5.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2010 11.7132 -3.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5540 8.0973 -2.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3315 9.7822 -2.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3390 11.7814 -1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5642 12.1068 0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7769 10.4323 0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 2 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 47 1 0 0 0 0 11 31 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 32 1 0 0 0 0 15 16 2 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 3 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 28 29 2 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 34 58 1 0 0 0 0 35 36 2 0 0 0 0 35 59 1 0 0 0 0 36 37 1 0 0 0 0 36 60 1 0 0 0 0 37 61 1 0 0 0 0 M END > ZINC03849434 $$$$ ZINC03850924 -OEChem-08230709453D 69 73 0 0 0 0 0 0 0999 V2000 -2.9262 -12.8804 -8.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2575 -12.1367 -8.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4120 -13.1233 -8.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3369 -11.0506 -7.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3300 -10.0661 -7.5909 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2636 -9.0257 -6.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3069 -8.0333 -6.9007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2363 -6.9761 -6.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1285 -6.9014 -4.9483 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0855 -7.9039 -4.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1529 -8.9551 -5.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0565 -5.7700 -4.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2198 -4.9011 -4.1580 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9178 -5.6998 -2.9693 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9272 -4.5715 -2.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7739 -4.5125 -1.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6812 -3.3994 -0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4309 -2.8789 0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3476 -1.8329 1.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4999 -1.2976 1.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7500 -1.8148 1.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8426 -2.8604 0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7094 -1.1216 2.0114 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0665 0.0874 2.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6796 -0.2826 2.5672 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0185 -3.4511 -2.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8317 -3.5552 -2.1703 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4992 -2.3077 -2.9451 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5797 -1.2305 -3.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3823 -0.0092 -3.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4427 1.1377 -4.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3737 1.8305 -5.2109 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9280 1.6714 -6.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3966 2.7940 -5.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8788 3.7833 -5.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1239 4.6061 -5.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6179 4.4516 -4.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1202 3.4839 -3.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8961 2.6380 -3.7565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5789 1.6094 -3.1912 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1037 -12.1775 -8.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8568 -13.3394 -7.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8696 -13.6541 -9.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3269 -11.6777 -9.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3605 -12.5935 -8.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3554 -13.8971 -9.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3426 -13.5823 -7.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1788 -11.4981 -6.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3198 -10.5803 -7.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6177 -8.0918 -7.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4927 -6.2054 -6.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7737 -7.8523 -3.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8948 -9.7282 -5.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5313 -6.4315 -2.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5174 -5.2833 -0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5318 -3.2946 -0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3821 -1.4297 1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8096 -3.2610 0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1933 0.8816 1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4592 0.3956 3.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4540 -2.1980 -3.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9389 -1.5668 -4.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9645 -0.9627 -2.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0860 0.2738 -2.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9302 -0.2518 -4.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2599 3.9080 -6.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5275 5.3764 -6.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4036 5.1032 -3.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5117 3.3727 -2.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 44 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 3 47 1 0 0 0 0 4 5 1 0 0 0 0 4 48 1 0 0 0 0 4 49 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 50 1 0 0 0 0 8 9 1 0 0 0 0 8 51 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 52 1 0 0 0 0 11 53 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 54 1 0 0 0 0 15 16 2 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 55 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 56 1 0 0 0 0 19 20 1 0 0 0 0 19 57 1 0 0 0 0 20 25 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 22 58 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 61 1 0 0 0 0 29 30 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 31 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 40 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 66 1 0 0 0 0 36 37 1 0 0 0 0 36 67 1 0 0 0 0 37 38 2 0 0 0 0 37 68 1 0 0 0 0 38 39 1 0 0 0 0 38 69 1 0 0 0 0 39 40 1 0 0 0 0 M END > ZINC03850924 $$$$ ZINC03851814 -OEChem-08230709453D 62 66 0 1 0 0 0 0 0999 V2000 3.7423 7.4311 -2.8779 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5905 6.9407 -1.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0970 5.4925 -1.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9453 5.0022 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4728 3.6154 -0.0017 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1520 3.1973 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0658 3.8599 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2410 3.1370 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2129 1.7503 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 1.1864 1.7931 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4942 1.4247 -0.0137 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2525 2.4935 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0144 2.4850 -0.0312 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3201 0.7011 -0.0430 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8363 0.2851 -0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 0.0981 1.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3553 0.5152 2.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8981 -0.0348 3.6359 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9169 -1.0083 3.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3903 -1.4291 2.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8445 -0.8760 1.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7988 0.4457 -0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5965 1.2861 0.1802 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2581 -0.7757 -0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4837 -1.8218 -1.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2789 -2.8093 -1.6433 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9606 -3.6480 -2.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6089 -2.4648 -1.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6618 -1.1811 -0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8903 -0.5797 -0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0550 -1.2457 -1.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0053 -2.5114 -1.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7952 -3.1207 -1.8234 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7246 0.8450 0.0189 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7153 1.7080 -0.5225 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4357 -0.4288 -0.5407 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1375 0.5843 1.6012 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7782 7.3769 -3.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0938 8.4628 -2.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4629 6.8029 -3.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8699 7.5690 -0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5546 6.9949 -0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8177 4.8643 -1.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1329 5.4383 -1.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2246 5.6304 0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9094 5.0563 0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0945 4.9395 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1890 3.6542 0.0431 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 6.1245 1.2731 2.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3093 0.2942 4.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5616 -1.4398 4.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6238 -2.1896 2.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4330 -1.2048 0.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 -1.8457 -1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9311 0.4059 -0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0102 -0.7797 -0.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9237 -3.0244 -1.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7679 -4.1066 -2.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5688 0.9188 2.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9480 0.0971 1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 5 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 48 1 0 0 0 0 8 9 1 0 0 0 0 8 49 1 0 0 0 0 9 10 2 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 50 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 20 21 2 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 30 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 35 36 2 0 0 0 0 35 37 2 0 0 0 0 35 38 1 0 0 0 0 38 61 1 0 0 0 0 38 62 1 0 0 0 0 M END > ZINC03851814 $$$$ ZINC03852032 -OEChem-08230709453D 63 66 0 0 0 0 0 0 0999 V2000 13.4579 8.5798 -0.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5600 9.3590 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8556 10.4495 -0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0318 11.1639 0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9121 10.7881 1.7088 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6132 9.6956 2.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4410 8.9839 1.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3388 7.5941 1.9411 S 0 0 0 0 0 0 0 0 0 0 0 0 12.9502 7.4195 3.2968 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6929 7.7857 1.5553 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7959 6.2637 1.1180 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4455 5.8975 1.1913 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7216 5.7631 0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2609 5.8694 -1.0217 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2715 5.4864 0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4991 5.4520 -1.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1466 5.1928 -0.9375 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5555 4.9672 0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3145 5.0052 1.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6690 5.2580 1.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0774 4.6852 0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7958 2.9016 0.2504 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0384 2.8602 0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2752 1.7275 0.3339 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6092 0.7902 0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9524 2.1195 0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2537 1.4363 0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4357 2.1351 0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4254 3.5172 0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2369 4.2119 0.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9684 3.5195 0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2681 3.9112 0.5112 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0134 11.5667 2.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3569 12.7134 1.8632 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9302 10.6410 3.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8407 12.1364 3.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8701 7.8310 -1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9158 9.2591 -1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2372 8.0856 -0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9489 10.7429 -1.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4813 12.0155 0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5168 9.3998 3.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4128 5.7379 0.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0317 5.7407 2.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9593 5.6275 -1.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5478 5.1655 -1.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8464 4.8323 2.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2611 5.2833 2.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5650 5.1919 -0.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6904 5.0486 1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2683 0.3598 0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3749 1.6022 0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3568 4.0529 0.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2363 5.2884 0.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7675 12.3075 1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7069 13.2766 2.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1286 13.3729 1.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3980 9.8241 3.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2802 11.2042 3.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3408 10.2352 2.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6124 12.7959 3.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1907 12.6996 4.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3085 11.3195 4.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 5 6 2 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 8 9 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 43 1 0 0 0 0 12 13 1 0 0 0 0 12 44 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 23 32 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 34 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 M END > ZINC03852032 $$$$ ZINC03852181 -OEChem-08230709453D 61 64 0 0 0 0 0 0 0999 V2000 -4.6613 -1.9556 2.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1228 -1.1319 3.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1183 -0.1307 2.7762 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5364 1.1277 2.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6184 2.0477 1.9169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2738 1.7076 1.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8580 0.4407 2.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7803 -0.4723 2.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3417 2.6367 1.3686 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6982 2.2252 0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7721 1.0631 0.2646 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7416 3.1835 0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9393 2.7599 -0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9177 3.7871 -0.6863 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0296 3.4621 -1.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9337 4.4449 -1.8107 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7454 5.7496 -1.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6519 6.0840 -0.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7327 5.1110 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6565 5.4246 0.5154 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5467 4.6442 0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3534 5.1675 0.3570 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1992 6.5594 0.3162 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3111 7.2211 0.1630 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1388 8.6316 0.1655 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9493 6.5335 -0.9043 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2063 6.8205 1.6268 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0752 5.7452 1.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7756 5.4234 2.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6161 6.1861 3.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7458 7.2719 3.9185 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0425 7.5856 2.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 8.0233 5.0406 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6753 9.1221 4.9611 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3088 5.8746 5.0528 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1839 4.7468 4.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8378 -2.4810 1.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3879 -2.6797 2.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1419 -1.2928 1.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6423 -1.7947 4.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9463 -0.6064 3.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5821 1.3915 2.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9456 3.0303 1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1861 0.1716 2.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4570 -1.4559 3.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4435 3.5774 1.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1513 1.7094 -0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1794 2.4464 -1.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7939 4.1969 -2.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4597 6.5115 -1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5144 7.1033 -0.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9772 7.1356 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2041 5.1527 0.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4507 4.5804 2.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3662 8.4275 2.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6415 9.6361 5.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6807 8.7527 4.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0096 9.8157 4.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6085 3.8545 4.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6733 4.6091 5.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9375 4.9167 4.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 5 43 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 44 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 9 46 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 21 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 17 18 2 0 0 0 0 17 50 1 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 24 25 2 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 30 31 2 0 0 0 0 30 35 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 35 36 1 0 0 0 0 36 59 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 M END > ZINC03852181 $$$$ ZINC03852403 -OEChem-08230709453D 63 66 0 0 0 0 0 0 0999 V2000 0.0511 -3.6397 1.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0283 -2.2642 0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1099 -1.7717 0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3192 -2.6246 0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2491 -3.8976 -0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3778 -4.6899 -0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5798 -4.2189 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6568 -2.9547 0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5336 -2.1555 0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1617 -0.4529 -0.2527 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0179 0.3538 -0.1927 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0679 1.6277 -0.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1018 2.0741 -1.0803 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1625 2.4954 -0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7775 4.1379 -1.2214 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3456 4.9186 -1.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4340 4.3720 -0.5380 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3978 5.2218 -0.5437 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9862 6.3652 -1.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6590 6.2059 -1.3747 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8072 7.1626 -1.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0160 7.5919 -3.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1719 8.5309 -3.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1266 9.0518 -3.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0807 8.6301 -1.7668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7566 7.6871 -1.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7954 7.5895 -1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1676 8.8208 -1.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9242 9.9625 -1.5755 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3090 9.8909 -1.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9418 8.6657 -1.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1891 7.5182 -1.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2998 8.5988 -1.3176 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8814 7.3097 -1.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0505 11.0192 -1.7043 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3371 12.2417 -1.9013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6571 -3.6793 2.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2267 -4.3785 0.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0536 -3.8560 1.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9339 -1.6773 0.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3124 -4.2643 -0.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3237 -5.6777 -0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4615 -4.8408 -0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5978 -2.5927 0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5950 -1.1686 1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9897 -0.0946 -0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8101 -0.0044 0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4897 2.5853 0.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9570 2.0440 -1.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8349 7.1886 -3.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3309 8.8616 -4.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5294 9.7892 -3.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8979 9.0387 -1.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5940 7.3579 -0.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0894 8.8794 -1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4373 10.9144 -1.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6784 6.5683 -1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9679 7.3976 -1.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5470 6.9079 -0.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5731 6.6403 -1.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0461 13.0617 -2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7239 12.1639 -2.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6973 12.4319 -1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 2 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 8 2 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 45 1 0 0 0 0 10 11 1 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 11 47 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 16 20 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 25 2 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 30 31 2 0 0 0 0 30 35 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 M END > ZINC03852403 $$$$ ZINC03854790 -OEChem-08230709453D 61 64 0 0 0 0 0 0 0999 V2000 -4.5563 3.4945 -4.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4215 3.2121 -5.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3595 2.3861 -4.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4283 1.0056 -4.7244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4567 0.2457 -4.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4094 0.8695 -3.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3459 2.2564 -3.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3181 3.0104 -4.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5757 0.1031 -2.8072 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8083 0.6142 -2.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0836 1.7162 -3.0526 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8216 -0.1613 -1.8826 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1643 0.0055 -2.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1020 -0.8105 -1.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4686 -0.5144 -1.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3293 -1.2932 -0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8470 -2.3647 0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4987 -2.6689 0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6173 -1.8999 -0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2913 -2.1908 -0.6138 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4367 -1.1495 -0.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3193 -1.0311 -0.1884 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9041 -2.0532 0.6751 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4581 -1.8568 1.5960 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7751 -3.1348 2.1301 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2311 -0.7216 2.4201 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7703 -1.4293 0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7376 -2.3635 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7735 -2.0253 -0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8322 -0.7526 -1.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8621 0.1795 -0.9105 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8290 -0.1570 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8741 0.7608 0.2598 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9545 2.0265 -0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7287 -2.9430 -0.9817 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7629 -2.5281 -1.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3244 4.0919 -4.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9886 2.5520 -4.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1643 4.0408 -3.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9892 4.1546 -5.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8134 2.6658 -6.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2429 0.5211 -5.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 -0.8325 -4.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4650 2.7445 -2.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2671 4.0888 -3.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3732 -0.7978 -2.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5168 0.7113 -2.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8475 0.3202 -1.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3853 -1.0671 -0.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5308 -2.9675 0.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1328 -3.5060 0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4146 -2.8760 0.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6892 -3.3559 0.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6363 -0.4907 -1.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9076 1.1703 -1.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0733 2.6198 -0.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0017 1.8728 -1.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8499 2.5524 -0.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4570 -3.3530 -2.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2979 -1.6817 -1.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3227 -2.2330 -2.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 5 43 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 44 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 9 46 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 21 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 17 18 2 0 0 0 0 17 50 1 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 24 25 2 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 35 1 0 0 0 0 30 31 2 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 35 36 1 0 0 0 0 36 59 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 M END > ZINC03854790 $$$$ ZINC03860103 -OEChem-08230709453D 63 66 0 0 0 0 0 0 0999 V2000 4.1500 9.0024 -0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7477 7.5491 -0.5653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0239 7.0475 0.5601 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5903 5.7608 0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8814 5.2104 1.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4409 3.9036 1.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7079 3.1403 0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4223 3.6896 -0.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8574 4.9983 -0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2609 1.8121 0.2810 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0356 0.6744 0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2141 -0.3483 0.1697 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0029 0.0639 0.1831 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0352 1.3764 0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4788 2.3861 0.2864 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7582 1.1083 0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1182 1.7573 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2131 2.9648 0.2865 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2290 0.9957 0.1749 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4933 1.5991 0.1921 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6378 0.8264 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5432 -0.5028 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2112 -1.1737 0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9574 1.4820 -0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0589 2.8716 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2883 3.4790 -0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4263 2.7085 -0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3297 1.3247 -0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1026 0.7110 -0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6370 3.3100 -0.5636 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 0.6159 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2571 1.7374 0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6352 1.6744 0.6104 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2796 0.5064 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5476 -0.6072 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1689 -0.5593 -0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2550 9.6051 -0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7794 9.0523 0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7020 9.3851 -1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6426 6.9464 -0.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1182 7.4992 -1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6737 5.8044 2.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8890 3.4753 2.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 3.0947 -1.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4097 5.4270 -1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6420 0.5343 -0.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6612 0.4434 1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1531 0.0299 0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5730 2.5540 0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4212 -1.0982 -0.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3520 -2.2534 0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5440 -0.9315 -0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7743 -0.8214 1.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1748 3.4712 0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3670 4.5551 -0.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2168 0.7283 -0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0281 -0.3653 -0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1083 3.4369 0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7554 2.6511 0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2124 2.5401 0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3587 0.4637 0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0567 -1.5158 -0.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5987 -1.4293 -0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 45 1 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 35 2 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 M END > ZINC03860103 $$$$ ZINC03866764 -OEChem-08230709453D 65 69 0 1 0 0 0 0 0999 V2000 -6.8651 -4.8314 -6.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6707 -3.8971 -5.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7576 -2.9988 -4.6397 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2118 -3.3897 -3.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1453 -2.9041 -2.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4078 -1.7716 -5.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5407 -0.9200 -4.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1930 0.2928 -5.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7127 0.6674 -6.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5880 -0.1886 -6.9953 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9273 -1.4020 -6.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3435 1.9645 -6.9153 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3480 2.6415 -6.4292 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3596 1.9921 -5.6781 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3942 2.7102 -5.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3810 3.9217 -5.1749 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3515 2.0252 -4.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3501 2.7660 -3.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6199 2.1203 -2.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6017 0.7417 -2.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3847 0.0011 -3.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3640 0.6346 -4.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6646 0.0433 -1.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2202 -0.0770 -0.5939 N 0 0 3 0 0 0 0 0 0 0 0 0 0.4111 -1.0852 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1443 -2.1853 -0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9287 -3.0998 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1958 -2.9749 1.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6578 -1.8814 2.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1378 -0.9589 1.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6896 0.1439 1.9778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4698 0.3344 3.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3177 -0.5767 4.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8738 -1.6633 3.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5762 0.9557 0.6783 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9646 0.8378 0.9571 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9294 2.1952 0.4247 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5445 -5.4997 -6.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3010 -4.2408 -6.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1759 -5.4193 -5.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2348 -4.4877 -4.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3599 -3.3092 -5.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1254 -4.4753 -3.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2272 -2.9409 -3.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2317 -1.8186 -2.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1300 -3.3530 -2.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7393 -3.1950 -1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1398 -1.2100 -3.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5200 0.9536 -4.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9947 0.0993 -7.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6006 -2.0655 -6.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9011 2.3519 -7.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3701 1.0257 -5.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3350 3.8421 -3.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3950 2.6922 -2.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3906 -1.0750 -3.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1361 0.0557 -4.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8406 -0.9502 -2.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5881 0.6212 -2.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0377 -2.3287 -1.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3426 -3.9405 -0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8102 -3.7034 1.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9002 1.1881 3.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4884 -0.4154 5.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4783 -2.3533 3.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 8 49 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 50 1 0 0 0 0 11 51 1 0 0 0 0 12 13 2 3 0 0 0 12 52 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 53 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 54 1 0 0 0 0 19 20 1 0 0 0 0 19 55 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 23 24 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 35 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 60 1 0 0 0 0 27 28 1 0 0 0 0 27 61 1 0 0 0 0 28 29 2 0 0 0 0 28 62 1 0 0 0 0 29 34 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 35 1 0 0 0 0 32 33 1 0 0 0 0 32 63 1 0 0 0 0 33 34 2 0 0 0 0 33 64 1 0 0 0 0 34 65 1 0 0 0 0 35 36 2 0 0 0 0 35 37 2 0 0 0 0 M END > ZINC03866764 $$$$ ZINC03866814 -OEChem-08230709453D 72 75 0 0 0 0 0 0 0999 V2000 -1.6305 -2.8108 -2.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2736 -1.3516 -2.7594 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4702 -1.0654 -4.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1804 -0.4318 -1.9394 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7569 0.9590 -2.1200 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7810 1.5942 -1.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6755 2.8260 -1.8713 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5728 3.0480 -2.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2842 1.8684 -3.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3073 1.8235 -3.9865 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9453 0.8011 -4.1625 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5704 2.9266 -4.7176 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2943 2.8995 -5.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8740 4.0615 -4.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1386 5.0359 -5.2107 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8907 4.1465 -3.6173 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1555 5.4022 -3.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0587 5.4118 -4.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7555 6.7713 -4.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0342 4.3115 -3.9564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0654 0.9775 -0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5402 1.3021 1.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3696 0.7903 2.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4009 0.2217 1.8051 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0373 0.9643 3.3898 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9283 0.5813 4.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2980 0.6887 4.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1747 0.3098 5.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6902 -0.1761 6.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3273 -0.2837 6.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4450 0.0985 5.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0405 -0.0134 5.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5367 -1.3233 5.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9712 -1.3978 3.9689 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4218 -2.6005 3.4576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4474 -3.7263 4.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0182 -3.6504 5.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5627 -2.4490 6.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6710 -2.9911 -2.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9845 -3.4661 -3.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4904 -3.0147 -1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2332 -1.1714 -2.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5266 -1.1597 -4.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1325 -0.0534 -4.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8918 -1.7791 -4.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1106 -0.6988 -0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2112 -0.5443 -2.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8075 6.2408 -3.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8214 5.4912 -2.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2678 5.2340 -5.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0819 6.9491 -3.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6205 6.7781 -4.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0605 7.5552 -4.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5377 3.3430 -4.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8991 4.3184 -4.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3606 4.4893 -2.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0980 -0.1036 -0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0764 1.3811 -0.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6540 2.3816 1.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5159 0.8243 1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8196 1.3550 3.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6770 1.0684 3.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2399 0.3934 5.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3779 -0.4717 7.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9521 -0.6632 7.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2484 0.0296 6.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5482 0.8101 5.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9551 -0.5173 3.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7575 -2.6596 2.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8029 -4.6650 3.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0385 -4.5299 6.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2274 -2.3897 7.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 42 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 5 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 21 1 0 0 0 0 7 8 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 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 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 22 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 23 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 61 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 62 1 0 0 0 0 28 29 1 0 0 0 0 28 63 1 0 0 0 0 29 30 2 0 0 0 0 29 64 1 0 0 0 0 30 31 1 0 0 0 0 30 65 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 68 1 0 0 0 0 35 36 1 0 0 0 0 35 69 1 0 0 0 0 36 37 2 0 0 0 0 36 70 1 0 0 0 0 37 38 1 0 0 0 0 37 71 1 0 0 0 0 38 72 1 0 0 0 0 M END > ZINC03866814 $$$$ ZINC03866891 -OEChem-08230709453D 66 69 0 1 0 0 0 0 0999 V2000 -4.5065 0.2695 -5.9544 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3563 -0.6976 -5.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2082 0.0601 -4.9972 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0579 -0.9070 -4.7098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0414 -0.1815 -4.0685 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0935 0.4512 -4.7105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4515 0.6110 -6.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5966 1.3093 -6.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3928 1.8540 -5.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0526 1.7050 -4.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8964 1.0002 -3.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3107 0.6915 -2.5107 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2185 -0.0001 -2.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8570 -0.6110 -1.4710 S 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 0.9493 -0.3246 -0.0088 H 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 -1.2257 2.1766 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2471 3.5578 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0559 4.2689 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 3.5905 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1702 2.2092 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0743 5.6278 0.0316 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3562 6.2591 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6897 -0.5226 1.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8630 -0.8268 1.1915 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0568 -0.6597 2.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4130 -0.3147 2.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 -0.4400 3.7243 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4634 -0.9188 4.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1180 -1.2678 4.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5836 -1.1413 3.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1530 -1.0454 6.0234 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5315 -0.6692 6.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8510 2.7428 -5.8017 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6612 3.2109 -7.1300 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1305 3.6185 -4.7181 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0928 1.6487 -5.8584 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3245 -0.2703 -6.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8563 0.7063 -5.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1583 1.0615 -6.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0065 -1.1344 -6.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7045 -1.4896 -5.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5579 0.4969 -4.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8599 0.8521 -5.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7082 -1.3438 -5.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4062 -1.6990 -4.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8354 0.1899 -6.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8745 1.4329 -7.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6775 2.1311 -3.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1528 1.6226 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1903 4.0836 0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0828 4.1418 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1119 1.6806 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9003 5.9545 0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2281 7.3415 0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9180 5.9629 -0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9126 0.0533 1.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1490 -0.1700 3.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -1.6388 5.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6284 -1.4123 3.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9631 -0.8190 6.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0652 -1.2826 5.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6175 0.3811 5.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8387 1.7924 -6.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0742 0.8640 -5.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 5 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 48 1 0 0 0 0 8 9 1 0 0 0 0 8 49 1 0 0 0 0 9 10 2 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 50 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 35 36 2 0 0 0 0 35 37 2 0 0 0 0 35 38 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 M END > ZINC03866891 $$$$ ZINC03866892 -OEChem-08230709453D 66 69 0 1 0 0 0 0 0999 V2000 3.7945 7.4002 2.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6166 6.9253 1.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1231 5.4771 1.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9453 5.0021 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4728 3.6154 -0.0017 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1520 3.1973 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0658 3.8599 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2410 3.1370 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2129 1.7503 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 1.1864 1.7931 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4942 1.4247 -0.0137 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2525 2.4935 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0144 2.4850 -0.0318 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3200 0.7010 -0.0440 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8359 0.2852 -0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8253 0.0978 1.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3569 0.5155 2.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9011 -0.0318 3.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9174 -1.0098 3.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3896 -1.4313 2.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8445 -0.8764 1.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4719 -1.5545 4.7749 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0604 -1.0723 5.9845 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7987 0.4456 -0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5958 1.2853 0.1783 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2744 -0.8199 -0.7567 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3562 -1.7933 -1.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8055 -2.9706 -1.7102 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1707 -3.2038 -1.8376 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0869 -2.2430 -1.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6479 -1.0597 -0.8872 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6102 -4.3725 -2.3682 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6159 -5.3156 -2.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7246 0.8451 0.0195 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7154 1.7078 -0.5220 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4358 -0.4290 -0.5397 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1372 0.5849 1.6020 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1460 8.4320 2.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8396 7.3406 3.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5244 6.7665 3.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5715 6.9850 0.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8867 7.5590 0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1683 5.4174 1.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8531 4.8433 1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9001 5.0618 -0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2154 5.6359 -0.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0945 4.9395 0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1890 3.6542 0.0435 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 6.1263 1.2733 2.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3133 0.2982 4.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6240 -2.1928 2.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4340 -1.2042 0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6163 -1.5886 6.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1341 -1.2594 5.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8797 -0.0012 6.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2960 -1.6151 -1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0982 -3.7200 -2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1459 -2.4289 -1.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3602 -0.3139 -0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0081 -5.5950 -1.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9801 -4.8679 -3.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1011 -6.2034 -3.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5684 0.9196 2.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9477 0.0977 1.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 5 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 48 1 0 0 0 0 8 9 1 0 0 0 0 8 49 1 0 0 0 0 9 10 2 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 50 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 35 36 2 0 0 0 0 35 37 2 0 0 0 0 35 38 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 M END > ZINC03866892 $$$$ ZINC03866973 -OEChem-08230709453D 63 66 0 0 0 0 0 0 0999 V2000 -2.7935 4.3344 5.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0566 3.0323 4.7862 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3548 2.6593 3.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5600 1.4085 3.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8457 1.0318 1.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9267 1.9002 1.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7162 3.1451 2.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4321 3.5287 3.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0172 1.4168 0.0098 S 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 1.1718 2.1948 0.0027 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8975 1.8855 -1.3122 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1248 3.3089 -1.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6217 3.4906 -3.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8591 4.9772 -3.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3560 5.1589 -4.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5934 6.6455 -4.9914 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0829 6.8245 -6.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4497 6.7918 -6.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9138 6.9559 -7.9542 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9546 7.1523 -8.9798 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3400 7.3263 -10.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3883 7.5120 -11.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0357 7.5321 -10.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6274 7.3667 -9.6523 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5811 7.1721 -8.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2073 7.0120 -7.3636 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3631 6.9262 -8.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8906 5.9113 -9.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2424 5.8864 -9.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0724 6.8713 -8.8265 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5542 7.8836 -8.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2050 7.9164 -7.7517 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4052 6.5828 -5.5448 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.8509 7.5394 -4.9368 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7458 5.4541 -5.2387 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.7434 4.4064 5.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0177 5.0850 4.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4186 4.5049 6.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2775 0.7297 3.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0054 0.0584 1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0056 3.8198 1.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2706 4.5030 3.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2626 1.2175 -1.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8729 3.6910 -0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1917 3.8563 -1.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8736 3.1085 -3.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5547 2.9431 -3.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6072 5.3593 -2.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9260 5.5247 -3.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6079 4.7768 -5.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2890 4.6114 -4.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3415 7.0276 -4.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6604 7.1930 -4.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3857 7.3121 -10.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6862 7.6457 -12.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2996 7.6809 -11.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5749 7.3845 -9.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2430 5.1444 -9.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6527 5.0990 -9.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1292 6.8497 -9.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2071 8.6499 -7.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8017 8.7069 -7.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 41 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 43 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 44 1 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 27 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 28 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 24 25 2 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 25 58 1 0 0 0 0 26 27 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 31 32 2 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 M CHG 2 34 1 36 -1 M END > ZINC03866973 $$$$ ZINC03867045 -OEChem-08230709453D 67 71 0 1 0 0 0 0 0999 V2000 0.7509 -0.0590 -1.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1293 0.1466 -0.2724 N 0 0 3 0 0 0 0 0 0 0 0 0 0.4410 -0.7072 0.7915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0063 -0.1941 1.9514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3083 -1.0367 3.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0581 -2.3968 2.8966 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4984 -2.9109 1.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1905 -2.0690 0.6858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3615 -3.2267 3.9305 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9356 -2.6294 5.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9422 1.3895 -0.0501 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4870 1.6895 -1.3277 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7545 1.0318 1.0597 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0086 2.8002 0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1077 3.1163 1.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8428 4.2193 2.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4565 5.0179 1.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3387 4.7077 -0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5999 3.5902 -0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9932 5.5593 -1.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8886 5.2869 -2.3134 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7059 6.6375 -0.7513 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3544 7.4813 -1.7581 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7018 6.8601 -2.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3523 8.5119 -2.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2394 7.8047 -3.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3446 7.5669 -4.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3258 6.9139 -5.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8027 6.5080 -4.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9102 6.7504 -2.9934 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1108 7.3988 -2.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5283 8.1929 -1.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9744 7.9978 0.1339 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5870 7.3690 0.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0610 8.8288 0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9208 9.0731 1.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9339 9.9973 1.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0988 10.6844 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2624 10.4570 -1.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2286 9.5244 -0.8895 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2595 9.0877 -1.7344 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6794 0.5092 -1.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9647 -1.1188 -1.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0709 0.2795 -2.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2060 0.8642 2.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7439 -0.6371 3.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3036 -3.9700 1.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2454 -2.4695 -0.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8721 -2.1398 4.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2441 -1.8927 5.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1284 -3.4002 5.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3744 2.4970 2.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9331 4.4582 3.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0264 5.8812 1.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5052 3.3446 -1.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7894 6.8548 0.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9384 9.0742 -1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8574 9.1954 -2.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2243 7.8880 -4.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4096 6.7247 -6.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6006 6.0017 -4.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7921 6.4336 -2.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0267 7.5886 -1.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7966 8.5413 2.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6038 10.1882 2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8966 11.4060 -0.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4002 10.9968 -1.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 5 46 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 47 1 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 10 51 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 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 52 1 0 0 0 0 16 17 1 0 0 0 0 16 53 1 0 0 0 0 17 18 2 0 0 0 0 17 54 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 55 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 56 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 32 1 0 0 0 0 25 26 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 29 30 2 0 0 0 0 29 61 1 0 0 0 0 30 31 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 32 41 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 64 1 0 0 0 0 37 38 1 0 0 0 0 37 65 1 0 0 0 0 38 39 2 0 0 0 0 38 66 1 0 0 0 0 39 40 1 0 0 0 0 39 67 1 0 0 0 0 40 41 1 0 0 0 0 M END > ZINC03867045 $$$$ ZINC03867108 -OEChem-08230709453D 66 69 0 1 0 0 0 0 0999 V2000 -2.3954 9.7790 -7.9795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3964 9.2605 -6.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6927 9.9315 -5.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6937 9.4558 -4.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3989 8.3096 -3.9685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0986 7.6358 -4.9521 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1013 8.1139 -6.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4002 7.7032 -2.3141 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2220 8.2039 -1.6972 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6883 6.3139 -2.3910 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6793 8.4095 -1.5348 N 0 0 3 0 0 0 0 0 0 0 0 0 -3.4981 9.6847 -0.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9920 7.7592 -1.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1511 6.9322 -0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6966 7.5009 0.8436 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8455 6.7494 1.9909 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4444 5.4123 2.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8896 4.8464 0.8534 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7516 5.6075 -0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6010 4.6012 3.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1672 5.0678 4.1979 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1163 3.3443 3.2708 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1713 2.6125 4.4642 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6139 1.4425 4.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8052 0.9423 3.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9986 -0.2707 2.7105 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0874 -0.3543 1.7794 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2713 0.7809 1.8406 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7177 1.5724 2.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0486 3.1018 3.3124 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1297 1.0638 0.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1250 0.4986 1.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5165 -0.7943 1.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6704 -1.3108 1.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4302 -0.5363 2.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0359 0.7548 3.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8819 1.2713 2.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0743 -1.2886 2.9893 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5640 9.3364 -8.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3341 9.5122 -8.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2873 10.8636 -7.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1420 10.8273 -5.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1437 9.9799 -3.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6460 6.7378 -4.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6512 7.5898 -7.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2083 9.4951 0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7183 10.2628 -1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4330 10.2449 -0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0722 7.1143 -2.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7733 8.5184 -1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0061 8.5356 0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2717 7.1944 2.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5729 3.8139 0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3269 5.1696 -1.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7294 2.9464 2.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7422 0.8353 5.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0220 2.1419 0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2956 0.6051 -0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0769 -1.3993 0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9787 -2.3193 1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3319 -0.9397 3.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6296 1.3600 3.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5740 2.2801 2.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9582 -1.0550 2.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7116 -2.2820 2.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3313 -1.2649 4.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 45 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 14 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 16 52 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 25 29 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 38 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 36 2 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 37 63 1 0 0 0 0 38 64 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 M END > ZINC03867108 $$$$ ZINC03867435 -OEChem-08230709453D 67 70 0 1 0 0 0 0 0999 V2000 -8.2725 5.6883 -0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7389 4.9554 0.8541 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3033 3.5430 0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 2.8100 1.6911 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3526 1.4577 1.3125 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1458 0.3218 1.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4708 0.0758 1.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9758 -1.2045 1.5447 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1667 -2.2485 1.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8487 -2.0225 0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3218 -0.7318 0.8875 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0937 -0.2051 0.6414 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1097 1.0821 0.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7322 2.1653 0.7030 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4815 0.9888 0.1307 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4024 0.1675 0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8807 0.4476 -1.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0494 1.3088 -2.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4114 0.8118 -3.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6140 -0.5453 -3.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4500 -1.4060 -2.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0838 -0.9095 -1.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1502 1.6860 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1039 2.8954 -0.0629 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 1.2296 1.6170 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3388 2.8976 0.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5646 3.5357 0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6820 2.9050 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5797 1.6311 -0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3555 0.9824 -0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2533 -0.2704 -1.0209 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4493 -0.8590 -1.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6826 4.9248 1.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8305 -3.8765 1.0030 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.2350 -3.7317 0.8431 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0250 -4.5761 0.0645 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5941 -4.6095 2.4690 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5828 6.6945 -0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4886 5.7479 -1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1262 5.1448 -0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5228 4.8958 1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8852 5.4989 1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5194 3.6025 -0.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1570 2.9994 0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5536 2.7505 2.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9160 3.3536 2.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1062 0.8846 1.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0080 -1.3949 1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2241 -2.8402 0.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8951 2.3695 -2.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5392 1.4841 -4.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9001 -0.9332 -4.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6084 -2.4662 -2.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9561 -1.5819 -0.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0501 -0.0032 -0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4670 3.3941 0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6371 3.4091 0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4542 1.1416 -0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2284 -1.8556 -1.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8411 -0.2392 -2.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 -0.9310 -0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5089 5.6582 0.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9423 5.0568 1.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6819 5.0642 1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1565 -4.1269 3.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8932 -5.5216 2.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 5 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 48 1 0 0 0 0 8 9 1 0 0 0 0 8 49 1 0 0 0 0 9 10 2 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 50 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 20 21 2 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 34 1 0 0 0 0 29 30 2 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 35 36 2 0 0 0 0 35 37 2 0 0 0 0 35 38 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 M END > ZINC03867435 $$$$ ZINC03867436 -OEChem-08230709453D 67 70 0 1 0 0 0 0 0999 V2000 1.3882 2.0652 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0484 1.5388 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0309 0.0089 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4675 -0.5175 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4508 -1.9824 0.0022 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4389 -2.8069 1.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4382 -2.5758 2.4826 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4247 -3.6411 3.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4113 -4.9434 2.8822 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4122 -5.1915 1.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4258 -4.1237 0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 -4.0473 -0.7298 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4501 -2.7903 -1.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4693 -2.2262 -2.7689 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4579 -3.8141 -3.6375 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2901 -4.4252 -3.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1598 -4.5282 -3.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0402 -3.9457 -3.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2311 -4.5988 -3.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2216 -5.8385 -2.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0213 -6.4233 -2.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1694 -5.7683 -2.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5958 -3.5771 -5.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2468 -2.5193 -5.5995 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1070 -4.5405 -5.9112 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3433 -4.2804 -7.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5553 -2.9793 -7.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7882 -2.7253 -9.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8102 -3.7652 -9.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5998 -5.0644 -9.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3604 -5.3270 -8.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1472 -6.6036 -7.7700 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1791 -7.6257 -8.7681 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0184 -1.3113 -9.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3936 -6.2905 4.0178 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8320 -7.3975 3.3260 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8454 -5.7923 5.2304 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9705 -6.6825 4.3371 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3758 3.1551 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9082 1.7056 0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9041 1.7099 -0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5684 1.8984 -0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5643 1.8941 0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4850 -0.3464 -0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4890 -0.3507 0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9834 -0.1622 0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9875 -0.1579 -0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4479 -1.5641 2.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4242 -3.4598 4.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4025 -6.2080 1.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0474 -2.9789 -4.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1688 -4.1418 -3.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1519 -6.3499 -2.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0139 -7.3918 -2.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1071 -6.2252 -2.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3113 -5.4140 -5.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5380 -2.1651 -6.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9926 -3.5620 -10.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6176 -5.8743 -10.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9947 -8.5939 -8.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1575 -7.6340 -9.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4095 -7.4289 -9.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0641 -0.8571 -9.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6735 -1.3188 -10.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4838 -0.7353 -8.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6888 -6.1865 3.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1759 -7.4080 4.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 5 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 48 1 0 0 0 0 8 9 1 0 0 0 0 8 49 1 0 0 0 0 9 10 2 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 50 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 20 21 2 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 34 1 0 0 0 0 29 30 2 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 35 36 2 0 0 0 0 35 37 2 0 0 0 0 35 38 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 M END > ZINC03867436 $$$$ ZINC03889394 -OEChem-08230709453D 61 64 0 1 0 0 0 0 0999 V2000 3.2006 15.2942 8.9633 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9930 14.1044 8.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3671 12.9714 8.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1749 11.8794 7.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6112 11.9202 6.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2443 13.0580 5.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4286 14.1484 6.7503 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4188 10.8174 5.5715 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8796 10.8622 4.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5537 9.5572 3.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4566 9.2744 2.8583 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5073 8.0736 2.4032 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6499 7.5178 2.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3530 8.4460 3.4520 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6278 8.2928 4.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7868 8.3271 5.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0427 8.1698 5.9479 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1427 7.9907 5.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9881 7.9618 3.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7339 8.1124 3.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1749 5.8838 2.3352 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 5.3081 1.4063 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8360 5.4296 2.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 6.1282 0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9080 3.8529 1.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0150 3.3566 1.0640 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8355 3.1028 0.7343 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9990 1.7500 0.4088 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0143 1.0566 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2740 1.7340 -0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2608 3.0657 -0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4425 3.6922 -1.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6439 3.0097 -1.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6709 1.6933 -0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4926 1.0472 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5181 -0.2463 0.1334 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1610 15.2026 9.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1897 16.2073 8.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4011 15.3334 9.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0284 12.9402 9.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6856 10.9949 8.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5887 13.0913 4.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9171 15.0348 6.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9802 10.0220 5.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9575 11.0232 4.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3803 11.6783 3.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9288 8.4721 6.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1664 8.1919 7.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1243 7.8727 5.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8490 7.8217 3.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6137 8.0894 2.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7228 5.7815 -0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4644 7.1807 0.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4878 6.0067 -0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0496 3.4996 0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0671 -0.0162 -0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3262 3.6029 -0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4312 4.7208 -1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5653 3.5090 -1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6120 1.1677 -0.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5400 -0.3520 1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 48 1 0 0 0 0 18 19 2 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 36 61 1 0 0 0 0 M END > ZINC03889394 $$$$ ZINC03889395 -OEChem-08230709453D 61 64 0 1 0 0 0 0 0999 V2000 -4.4489 -12.5808 7.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9814 -11.2932 6.9395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9409 -10.1335 7.6916 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5126 -8.9520 7.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1222 -8.9294 5.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1691 -10.0951 5.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5934 -11.2743 5.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6889 -7.7360 5.2038 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2776 -7.7140 3.7979 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8580 -6.3171 3.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6570 -5.8198 3.5104 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6504 -4.6010 3.1030 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8576 -4.2490 2.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6695 -5.3325 2.9209 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0452 -5.4184 2.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9392 -5.6061 3.7071 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2940 -5.6841 3.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7591 -5.5877 2.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8704 -5.4064 1.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5150 -5.3215 1.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3417 -2.6768 2.0941 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7513 -1.8142 2.1458 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0086 -2.3880 1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2992 -1.6647 3.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8994 -0.4499 1.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9844 0.0923 1.5010 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1736 0.1678 0.9903 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0359 1.4361 0.4113 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0430 1.9849 -0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2430 1.1861 -0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1445 -0.1988 -0.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2702 -0.9397 -0.9485 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5003 -0.3181 -1.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6119 1.0508 -0.9255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4902 1.8110 -0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5988 3.1562 -0.4855 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5271 -12.6767 7.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9499 -13.4220 7.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2076 -12.5749 8.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2449 -10.1517 8.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4809 -8.0466 7.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8705 -10.0800 3.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6263 -12.1818 5.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6604 -6.9218 5.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1125 -8.0255 3.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4401 -8.3967 3.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5762 -5.6866 4.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9904 -5.8257 4.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8184 -5.6538 1.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2365 -5.3315 0.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8214 -5.1796 0.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1921 -2.6514 4.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6585 -1.1452 3.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0419 -1.0909 4.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0411 -0.2658 1.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0017 3.0269 -0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1876 -0.6881 -0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1927 -2.0099 -1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3778 -0.9063 -1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5749 1.5284 -1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7022 3.4414 0.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 48 1 0 0 0 0 18 19 2 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 36 61 1 0 0 0 0 M END > ZINC03889395 $$$$ ZINC03889855 -OEChem-08230709453D 68 71 0 0 0 0 0 0 0999 V2000 4.0060 -1.4416 -0.8311 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8608 0.0488 -0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9640 0.8512 -0.6682 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8124 2.2348 -0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5794 2.7679 -0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4720 1.9741 -0.3432 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5879 0.6212 -0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5152 -0.1732 -0.4908 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2938 0.3084 -0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1084 1.7030 -0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2558 2.5391 -0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1453 3.7445 -0.0460 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1793 2.2461 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5338 2.8541 1.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7756 3.5596 1.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7607 4.1193 1.3657 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6366 2.7739 2.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4009 2.1421 2.2595 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9609 3.3999 3.4850 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0647 3.3198 4.6412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6631 4.1110 5.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2588 4.0287 6.9953 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1070 3.0109 7.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9557 2.9326 9.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9499 3.8778 9.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 4.8989 8.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2527 4.9742 7.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7710 -0.5243 -0.3390 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5348 -1.8620 -0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7128 -2.5658 -1.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4665 -3.9245 -1.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0538 -4.5853 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1189 -3.8873 0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1206 -2.5275 0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2087 -6.0686 -0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7178 -6.7790 0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0551 -6.5931 -1.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6655 -6.3399 -0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9565 -1.6934 -1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9661 -1.7615 -0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2005 -1.9479 -0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9473 0.4228 -0.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6811 2.8765 -0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4714 3.8355 -0.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8923 2.1901 -0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7878 3.9034 3.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0573 2.2772 4.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9063 3.7392 4.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7851 5.1536 5.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6341 3.6917 6.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6723 2.2748 7.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8397 2.1351 9.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6106 3.8188 10.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8745 5.6376 8.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3685 5.7719 6.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0394 -2.0509 -2.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6003 -4.4719 -2.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4410 -4.4059 1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0148 -1.9827 1.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7557 -6.5857 0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5280 -7.8519 0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5299 -6.4054 1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6049 -6.0870 -2.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1347 -7.6660 -1.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0930 -6.3998 -2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8534 -5.9663 0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8553 -7.4128 -0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3255 -5.8338 -0.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 7 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 42 1 0 0 0 0 4 5 2 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 6 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 13 14 2 0 0 0 0 13 45 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 3 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 M END > ZINC03889855 $$$$ ZINC03889874 -OEChem-08230709453D 67 70 0 0 0 0 0 0 0999 V2000 3.7590 5.2507 -0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4011 3.9948 -0.5992 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6023 2.9008 -0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1643 1.6485 -0.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3592 0.5357 -0.9948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9709 0.6666 -0.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4097 1.9316 -0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2250 3.0367 -0.5512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1074 -0.5159 -0.9535 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0388 -0.5814 -0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3340 0.4624 0.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4879 0.6091 1.9044 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2114 1.5878 2.8368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8857 2.4143 2.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7082 2.2697 1.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4385 1.2991 0.6259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9830 -1.6882 -0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7404 -2.5457 -1.2599 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1175 -1.7530 0.2932 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0602 -2.7511 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4162 -2.4798 0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3450 -3.4661 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9258 -4.7262 -0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5763 -5.0012 -0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6426 -4.0177 -0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1138 -5.9839 -0.8298 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.3236 -5.3201 -1.1691 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4857 -6.9151 -1.7002 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3951 -6.7820 0.5937 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8979 -6.0857 1.6988 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7713 -5.0245 1.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2680 -4.3369 2.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8925 -4.7101 3.8914 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0216 -5.7674 4.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5265 -6.4610 2.9878 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6737 -7.5051 3.1741 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3363 -7.8344 4.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1243 -3.2964 2.4280 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5970 -2.6330 3.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0651 5.4579 -1.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2122 5.2126 0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5098 6.0394 -0.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2347 1.5489 -1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7969 -0.4364 -1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3397 2.0389 -0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7938 4.0118 -0.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3831 -1.3363 -1.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3417 -0.0389 2.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8500 1.7058 3.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1008 3.1758 3.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5630 2.9182 1.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0813 1.1872 -0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2799 -1.1073 0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7441 -1.4974 0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3997 -3.2545 -0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2523 -5.9861 -0.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5888 -4.2330 -0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2115 -7.7320 0.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0644 -4.7342 0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2808 -4.1735 4.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7303 -6.0553 5.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6514 -8.6823 4.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8581 -6.9775 4.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2419 -8.0946 5.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2704 -1.8248 3.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1306 -3.3450 4.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7508 -2.2232 4.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 8 46 1 0 0 0 0 9 10 2 0 0 0 0 9 47 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 48 1 0 0 0 0 13 14 1 0 0 0 0 13 49 1 0 0 0 0 14 15 2 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 26 27 2 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 32 38 1 0 0 0 0 33 34 2 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 38 39 1 0 0 0 0 39 65 1 0 0 0 0 39 66 1 0 0 0 0 39 67 1 0 0 0 0 M END > ZINC03889874 $$$$ ZINC03890211 -OEChem-08230709453D 65 68 0 0 0 0 0 0 0999 V2000 5.8796 9.0738 -1.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0438 8.8206 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8463 9.7727 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9040 9.0618 1.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5528 7.3958 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4630 6.3537 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0204 5.0472 -0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6505 4.7776 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7375 5.8339 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1938 7.1357 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1690 3.3806 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9660 2.4632 -0.0226 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8460 3.1237 0.0012 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3985 1.8251 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1635 0.7534 -0.0146 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4349 -0.3763 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9406 -1.6727 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0454 -2.7905 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3353 -3.6772 -0.0209 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3954 -1.8951 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1558 -0.9457 -0.0427 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8852 -3.1507 -0.0520 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3333 -3.3720 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6151 -4.8524 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7612 -5.5357 1.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0140 -6.8938 1.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1324 -7.5699 -0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9910 -6.8809 -1.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7327 -5.5239 -1.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3862 -8.9050 -0.1067 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5197 -9.5491 1.1619 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 -0.0171 1.4071 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2287 2.0785 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4145 1.3569 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3942 -0.0238 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1866 -0.7100 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2668 8.9019 -2.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2348 10.1043 -1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7328 8.3955 -1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2508 9.5924 0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2014 10.8032 0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2334 9.6009 -0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7572 8.3835 1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2592 10.0924 1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3086 8.8815 2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5223 6.5637 -0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7318 4.2348 -0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6765 5.6322 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4888 7.9537 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2099 3.8559 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2788 -3.9078 -0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7616 -2.9142 -0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7786 -2.9238 0.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6733 -5.0081 2.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1237 -7.4280 2.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0825 -7.4051 -2.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6222 -4.9872 -2.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3447 -9.0982 1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5961 -9.4306 1.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7200 -10.6099 1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2507 3.1583 0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3598 1.8791 0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3236 -0.5739 0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1763 -1.7899 0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 47 1 0 0 0 0 7 8 1 0 0 0 0 7 48 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 49 1 0 0 0 0 10 50 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 51 1 0 0 0 0 14 33 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 32 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 3 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 35 36 2 0 0 0 0 35 63 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 M END > ZINC03890211 $$$$ ZINC03890212 -OEChem-08230709453D 65 68 0 0 0 0 0 0 0999 V2000 -11.4950 -1.8955 12.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1219 -3.1535 11.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3947 -3.8323 10.7117 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3597 -4.1177 12.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2514 -2.7743 10.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0397 -2.1430 10.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2376 -1.7940 9.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6511 -2.0787 7.9009 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8778 -2.7102 7.6868 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6673 -3.0594 8.7628 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7971 -1.7078 6.7535 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7322 -1.1537 6.9427 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1992 -1.9840 5.4971 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4054 -1.6392 4.4305 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2367 -1.0378 4.5108 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7000 -0.8320 3.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4767 -0.2211 3.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6132 0.1391 4.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9282 0.4249 4.9814 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0702 0.0547 1.6499 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2323 -0.6435 1.1114 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6265 1.0809 0.9760 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2219 1.3554 -0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9868 2.5450 -0.9254 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4738 3.8190 -0.7659 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1703 4.9106 -1.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3883 4.7282 -1.8859 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9036 3.4493 -2.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2032 2.3610 -1.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0756 5.8005 -2.3599 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3226 5.5376 -3.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6373 -1.3611 2.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7259 -1.8827 3.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7901 -2.4632 2.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7798 -2.5202 0.9529 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7124 -2.0125 0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6372 -1.4311 0.8983 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0380 -1.2086 11.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1246 -2.1698 12.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5882 -1.4119 12.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1289 -4.7285 10.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0243 -4.1065 11.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9377 -3.1454 10.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4530 -3.6341 12.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9893 -4.3919 12.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0939 -5.0139 11.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7211 -1.9234 11.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2918 -1.3019 9.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2056 -2.9293 6.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6143 -3.5520 8.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0492 -2.4263 5.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2947 1.6376 1.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4361 0.4856 -1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1535 1.5690 -0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5256 3.9604 -0.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7669 5.9051 -1.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8517 3.3048 -2.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6038 1.3652 -1.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7660 6.4772 -3.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1557 4.8923 -3.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9971 5.0430 -2.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6282 -2.8606 2.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6099 -2.9703 0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7139 -2.0675 -0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8050 -1.0351 0.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 47 1 0 0 0 0 7 8 1 0 0 0 0 7 48 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 49 1 0 0 0 0 10 50 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 51 1 0 0 0 0 14 33 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 32 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 3 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 35 36 2 0 0 0 0 35 63 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 M END > ZINC03890212 $$$$ ZINC03890940 -OEChem-08230709453D 60 62 0 0 0 0 0 0 0999 V2000 8.2946 15.5164 -3.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0542 15.5531 -4.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9991 14.7580 -3.8244 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8306 14.6860 -4.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6970 15.2716 -5.5479 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7140 13.8966 -3.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5009 13.8208 -4.6309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4609 13.0828 -4.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6158 12.4123 -2.9035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8204 12.4899 -2.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8662 13.2218 -2.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5612 11.6667 -2.3824 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3844 11.5903 -1.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0903 12.2429 -0.3029 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6614 10.7186 -0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9638 11.0680 -0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3272 12.3837 -1.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5053 13.4921 -0.9279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8504 14.7209 -1.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0121 14.8615 -2.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8334 13.7707 -2.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4995 12.5341 -1.9047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3106 9.5288 0.1499 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9868 9.1836 0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8555 9.9432 -0.1159 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3533 7.8840 0.8631 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6982 7.5244 0.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0366 6.3113 1.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0415 5.4439 1.9818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7015 5.7964 1.8558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 7.0100 1.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3878 4.2159 2.5446 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6283 3.6849 3.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7045 4.3200 3.9859 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9307 2.3045 4.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0475 15.9237 -2.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6334 14.4862 -3.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0867 16.1133 -3.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3014 15.1458 -5.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7154 16.5833 -4.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3801 14.3406 -5.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5237 13.0235 -4.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9358 11.9718 -1.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8019 13.2783 -2.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0460 11.2023 -2.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7364 10.3808 -0.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6008 13.3849 -0.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2149 15.5770 -1.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2789 15.8275 -2.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7380 13.8885 -2.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1412 11.6838 -2.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0010 8.9516 0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4712 8.1975 0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0757 6.0328 1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0686 5.1189 2.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6840 7.2849 1.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1754 3.7439 2.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2188 2.0496 4.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8499 1.5821 3.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9421 2.2833 4.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 42 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 12 13 1 0 0 0 0 12 45 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 20 21 2 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 30 2 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 M END > ZINC03890940 $$$$ ZINC03892860 -OEChem-08230709453D 73 76 0 0 0 0 0 0 0999 V2000 -3.6364 2.4200 -0.6138 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0987 2.0172 -0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9124 2.4212 -1.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6579 2.7251 0.8224 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1869 0.5252 -0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0414 -0.2404 -0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1245 -1.6239 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3705 -2.2252 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5100 -1.4509 0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4227 -0.0762 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5493 0.6825 0.0034 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8537 -2.0974 0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6720 -3.6073 0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4994 -1.5187 1.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7538 -1.8226 -0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9018 -2.4472 -0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7364 -1.8808 -0.0170 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6148 -0.5969 0.5303 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4273 0.0397 0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5363 -0.4990 -0.0050 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2965 1.4208 1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4065 2.0016 0.8904 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2770 3.5895 1.6428 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1146 3.9626 2.1186 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0531 5.1665 2.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2911 5.5645 3.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4166 6.7916 3.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3308 7.6525 3.9108 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8930 7.2918 3.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0499 6.0453 2.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3400 5.6048 2.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3253 6.3174 2.3230 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3931 4.3780 1.6984 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6007 3.9119 1.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2570 2.8410 1.7551 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4445 2.3801 1.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9858 2.9911 0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3376 4.0614 -0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1468 4.5233 0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2380 1.9156 -1.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5726 3.4991 -0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0567 2.1322 0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9542 2.1342 -1.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8486 3.5004 -1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5140 1.9169 -2.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0783 2.4373 1.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5942 3.8043 0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6998 2.4382 0.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0809 0.2281 -0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4398 -3.2947 0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9653 0.7950 -0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0307 -3.8031 1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6439 -4.0749 0.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2120 -4.0197 -0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6288 -0.4429 1.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4713 -1.9863 1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8581 -1.7144 2.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2938 -2.2349 -1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7257 -2.2902 -0.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8833 -0.7469 -0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9759 -3.5218 -0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3852 -0.1661 0.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9742 2.1012 0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5497 1.3894 2.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 4.9053 3.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3741 7.0966 4.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4545 8.6176 4.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 7.9672 3.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8369 2.3662 2.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9531 1.5444 1.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9167 2.6315 -0.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7627 4.5363 -1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6408 5.3590 -0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 49 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 8 50 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 11 51 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 14 57 1 0 0 0 0 15 58 1 0 0 0 0 15 59 1 0 0 0 0 15 60 1 0 0 0 0 16 17 2 3 0 0 0 16 61 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 62 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 63 1 0 0 0 0 21 64 1 0 0 0 0 22 23 1 0 0 0 0 23 33 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 65 1 0 0 0 0 27 28 1 0 0 0 0 27 66 1 0 0 0 0 28 29 2 0 0 0 0 28 67 1 0 0 0 0 29 30 1 0 0 0 0 29 68 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 69 1 0 0 0 0 36 37 1 0 0 0 0 36 70 1 0 0 0 0 37 38 2 0 0 0 0 37 71 1 0 0 0 0 38 39 1 0 0 0 0 38 72 1 0 0 0 0 39 73 1 0 0 0 0 M END > ZINC03892860 $$$$ ZINC03892862 -OEChem-08230709453D 63 66 0 0 0 0 0 0 0999 V2000 -5.4033 4.2470 -2.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8746 3.9751 -1.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1192 3.2032 -1.1403 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4099 3.8955 -1.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8971 4.1334 0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0754 1.8094 -1.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8478 1.1540 -1.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7969 -0.2220 -1.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9806 -0.9645 -1.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2169 -0.3029 -1.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2571 1.0798 -1.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3710 -1.0176 -1.2196 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9299 -2.4363 -1.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9219 -3.0522 -0.6102 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9967 -2.3384 0.1626 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8995 -2.9571 0.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7132 -4.1322 0.4047 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9043 -2.1893 1.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5525 -3.2884 1.9640 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5667 -2.1640 2.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9768 -0.9255 3.0168 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2680 -0.0106 3.7186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7036 1.3114 3.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0439 2.2022 4.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2322 1.8137 5.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6850 0.5280 5.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9427 -0.4019 4.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3797 -1.7959 4.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4134 -2.1918 4.6898 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5915 -2.6241 3.4592 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9645 -3.9632 3.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1608 -4.9795 3.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5287 -6.2989 3.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7018 -6.6080 2.9442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5069 -5.5980 2.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1416 -4.2768 2.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1674 4.8132 -3.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4773 4.8214 -2.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2297 3.3003 -3.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0482 4.9218 -0.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1105 3.4090 -0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2961 4.8527 -1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1369 3.2841 -1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8574 4.6485 0.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0109 3.1762 0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1701 4.7448 0.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9324 1.7265 -1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8427 -0.7274 -1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2074 1.5923 -1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6920 -1.2919 -0.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7310 -3.0034 -1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1457 -1.3989 0.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3980 -1.8006 2.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5049 -1.3608 0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6240 1.6281 3.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2947 3.2229 4.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8056 2.5355 5.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6105 0.2349 5.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7532 -4.7386 4.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0981 -7.0900 3.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9895 -7.6404 2.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -5.8426 1.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7707 -3.4884 2.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 5 44 1 0 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 8 48 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 49 1 0 0 0 0 12 50 1 0 0 0 0 13 14 2 0 0 0 0 13 51 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 52 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 20 1 0 0 0 0 20 30 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 25 26 2 0 0 0 0 25 57 1 0 0 0 0 26 27 1 0 0 0 0 26 58 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 35 2 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 M END > ZINC03892862 $$$$ ZINC03892875 -OEChem-08230709453D 66 69 0 0 0 0 0 0 0999 V2000 2.5233 0.3179 -7.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4514 1.2540 -7.3828 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3686 0.8565 -6.6647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7078 1.7183 -6.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8081 1.3189 -5.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8368 0.0482 -5.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7547 -0.8173 -5.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3416 -0.4104 -6.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0115 -0.3816 -4.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3242 -1.6147 -4.0817 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4096 -1.6261 -3.3942 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8589 -0.4012 -3.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9822 0.4359 -3.8723 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0577 1.8343 -3.9615 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1014 2.6225 -3.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1731 3.9984 -3.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2066 4.5932 -4.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1658 3.8060 -4.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0920 2.4299 -4.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2798 5.9480 -4.2241 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2587 6.6964 -3.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3149 0.0749 -2.3668 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.9029 -1.5492 -1.8258 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1769 -1.3852 -1.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6417 -0.2790 -0.8593 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7999 -2.4677 -0.5310 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.9842 -2.3153 0.2017 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5057 -3.3353 0.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7031 -4.5524 1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3363 -5.7748 1.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5806 -6.9159 1.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1912 -6.8452 1.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5577 -5.6282 1.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3079 -4.4846 1.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1994 -5.5630 1.1900 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6155 -4.2816 0.9471 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4507 -7.9682 1.6471 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1963 -8.1071 1.6966 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6252 -8.1070 1.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9049 0.0635 -6.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1604 -0.5842 -8.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3222 0.7604 -8.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6831 2.7026 -6.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6448 1.9898 -5.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7748 -1.8026 -4.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1807 -1.0777 -6.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2993 2.1597 -2.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4270 4.6116 -2.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9702 4.2694 -5.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8389 1.8172 -5.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2861 6.4287 -3.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4353 7.7618 -3.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2761 6.4696 -2.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0929 -2.1756 -2.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1455 -2.0193 -1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4282 -3.3522 -0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5274 -3.2924 1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4146 -5.8294 1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8156 -3.5404 0.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9289 -3.5860 1.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5291 -4.3700 0.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9431 -3.9113 -0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2290 -8.1315 2.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9819 -7.4390 2.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9967 -7.7646 0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9870 -9.1173 1.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 8 46 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 27 28 2 3 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 31 38 1 0 0 0 0 32 33 2 0 0 0 0 32 37 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 37 63 1 0 0 0 0 38 39 1 0 0 0 0 39 64 1 0 0 0 0 39 65 1 0 0 0 0 39 66 1 0 0 0 0 M END > ZINC03892875 $$$$ ZINC03892903 -OEChem-08230709453D 66 69 0 0 0 0 0 0 0999 V2000 6.9231 12.2054 3.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6146 12.0279 3.7684 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9555 10.8868 3.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5586 9.9596 2.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8939 8.8006 2.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6115 8.5586 2.7494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0023 9.4943 3.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6764 10.6514 3.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0880 11.5624 4.7526 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7752 11.2561 5.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8979 7.3174 2.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5966 7.1464 2.3475 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3202 5.9442 1.9878 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4274 5.2708 1.7707 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4725 6.1188 2.0200 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8406 5.8294 1.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6187 5.7549 3.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9654 5.4644 2.9723 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5412 5.2592 1.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7699 5.3380 0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4215 5.6225 0.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5449 3.5883 1.2610 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7875 3.1684 1.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6392 1.7323 0.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6249 1.0588 0.5079 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5886 1.1962 0.5760 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7264 -0.1389 0.1744 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9033 -0.6199 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0144 0.2902 -0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3294 -0.1815 -0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3702 0.6759 -0.7279 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1075 2.0044 -1.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7984 2.4759 -1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7539 1.6246 -0.7408 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5455 3.7750 -1.3661 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1786 4.1914 -1.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1326 2.8440 -1.3552 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6510 0.2188 -0.7232 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8481 -1.1557 -0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3355 13.1535 3.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5670 11.3887 3.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8652 12.2093 2.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5506 10.1456 2.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3655 8.0805 1.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0084 9.3130 3.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4235 12.0630 5.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 11.1461 4.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8015 10.3253 5.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1704 5.9194 4.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5702 5.4015 3.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5954 5.0366 1.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2224 5.1773 -0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8195 5.6835 -0.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3017 3.8187 0.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3221 3.3040 2.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3768 1.7359 0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0687 -1.6868 -0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5336 -1.2135 -0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 1.9911 -0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1175 5.2464 -1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7638 4.0444 -0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6118 3.6010 -2.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3534 2.8670 -2.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3151 -1.7849 -1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4671 -1.3415 0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9122 -1.3892 -0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 19 20 2 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 27 28 2 3 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 31 38 1 0 0 0 0 32 33 2 0 0 0 0 32 37 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 37 63 1 0 0 0 0 38 39 1 0 0 0 0 39 64 1 0 0 0 0 39 65 1 0 0 0 0 39 66 1 0 0 0 0 M END > ZINC03892903 $$$$ ZINC03892962 -OEChem-08230709453D 62 66 0 0 0 0 0 0 0999 V2000 -1.3730 20.2799 1.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4265 19.1643 0.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3675 18.1557 1.7593 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4351 17.0854 1.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5387 16.0696 2.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3537 14.9825 2.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0700 14.9062 1.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9705 15.9257 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1507 17.0097 0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8988 13.8019 0.7743 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2706 13.8017 0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6355 12.5622 0.4148 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6034 11.7970 0.3909 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 12.5000 0.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8650 11.8818 0.6655 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1765 10.1261 0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1303 9.3757 0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1703 9.9695 0.5525 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1438 8.0448 0.1462 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3587 7.3471 0.1500 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3643 6.0512 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0976 5.3065 0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2635 4.4037 -1.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5783 4.2183 -2.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2021 3.3715 -3.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0043 2.6785 -3.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8462 2.8352 -1.9908 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4932 3.7047 -0.9446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3367 3.8917 0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9855 4.7351 1.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 5.4453 1.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4757 6.2771 2.1765 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1626 14.9758 0.7511 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4849 14.9073 0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2784 16.0343 0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7455 17.1820 0.9738 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4958 17.2177 1.3944 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6995 16.1730 1.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4180 21.0493 0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3694 19.8683 1.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0061 20.7170 2.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5699 19.5759 0.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7934 18.7272 -0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0186 16.1291 3.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4343 14.1918 2.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5310 15.8689 -0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0701 17.8009 -0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8261 9.7286 1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6597 10.0092 -0.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6877 7.5700 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2997 5.5217 -0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5184 4.7466 -2.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 3.2329 -3.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2781 2.0099 -3.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7804 2.2946 -1.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2746 3.3590 0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6538 4.8584 2.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0802 5.8722 2.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8754 13.9979 -0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3031 16.0185 0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3627 18.0633 1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6807 16.2422 1.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 47 1 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 22 31 2 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 27 2 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 32 58 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 36 37 2 0 0 0 0 36 61 1 0 0 0 0 37 38 1 0 0 0 0 38 62 1 0 0 0 0 M END > ZINC03892962 $$$$ ZINC03915871 -OEChem-08230709453D 70 73 0 0 0 0 0 0 0999 V2000 -14.8102 9.0095 0.6309 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6702 9.8193 -0.6596 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6244 11.0146 -0.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0155 8.9329 -1.8579 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2308 10.3202 -0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2910 9.1429 -0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7293 8.0142 -0.7641 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9633 9.3442 -0.9507 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.0957 8.2494 -1.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5188 7.0916 -1.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6798 6.0078 -1.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3958 6.0588 -1.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9628 7.2246 -0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8268 8.3218 -0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6358 6.9861 -0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2933 5.7295 -0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3561 5.1572 -1.2618 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3748 3.8111 -1.8397 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8656 3.8657 -3.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6073 3.3798 -3.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1402 3.4293 -4.8588 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9310 3.9645 -5.8588 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1894 4.4505 -5.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6601 4.3975 -4.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8924 4.8677 -3.9654 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9961 5.0842 -0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1701 5.6320 0.3650 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7220 3.8859 -0.8933 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4810 3.2777 -0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3566 1.8977 -0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1331 1.2981 -0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0267 2.0750 -0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1526 3.4545 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3748 4.0545 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2131 1.4674 0.0062 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5679 2.0444 -0.7513 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6445 3.4102 -0.3669 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 1.1328 -0.3955 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2026 1.9136 -2.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5642 9.6410 1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8357 8.6526 0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1304 8.1580 0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5247 11.5915 -1.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.6499 10.6577 -0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3784 11.6461 0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3357 8.0813 -1.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0410 8.5760 -1.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9157 9.5098 -2.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9848 10.9518 0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1311 10.8972 -1.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6084 10.2469 -0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5137 7.0460 -2.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0176 5.1165 -2.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5020 9.2192 -0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0082 7.6788 0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7367 3.1534 -1.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3951 3.4278 -1.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9888 2.9615 -2.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1569 3.0493 -5.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5651 4.0024 -6.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8071 4.8682 -6.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3842 3.4448 -1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2169 1.2936 -1.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0362 0.2250 -0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2933 4.0583 0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4715 5.1277 -0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2785 0.7058 0.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3790 2.5820 -2.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0856 2.1930 -3.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9235 0.8874 -2.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 5 6 1 0 0 0 0 5 49 1 0 0 0 0 5 50 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 51 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 52 1 0 0 0 0 11 12 1 0 0 0 0 11 53 1 0 0 0 0 12 17 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 54 1 0 0 0 0 15 16 2 0 0 0 0 15 55 1 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 58 1 0 0 0 0 21 22 1 0 0 0 0 21 59 1 0 0 0 0 22 23 2 0 0 0 0 22 60 1 0 0 0 0 23 24 1 0 0 0 0 23 61 1 0 0 0 0 24 25 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 62 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 63 1 0 0 0 0 31 32 1 0 0 0 0 31 64 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 65 1 0 0 0 0 34 66 1 0 0 0 0 35 36 1 0 0 0 0 35 67 1 0 0 0 0 36 37 2 0 0 0 0 36 38 2 0 0 0 0 36 39 1 0 0 0 0 39 68 1 0 0 0 0 39 69 1 0 0 0 0 39 70 1 0 0 0 0 M END > ZINC03915871 $$$$ ZINC03916333 -OEChem-08230709453D 61 64 0 0 0 0 0 0 0999 V2000 7.8871 -0.8071 -4.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0984 -0.5360 -3.5761 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3358 -1.2991 -2.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3087 -2.2873 -2.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5543 -3.0637 -1.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8220 -2.8563 -0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8457 -1.8574 -0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6017 -1.0866 -1.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6488 -0.1170 -1.2758 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9354 0.0466 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9210 1.1506 -0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6534 0.8645 -0.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7229 1.8772 -0.8112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0600 3.1761 -0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3274 3.4621 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2579 2.4494 0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0828 -3.6851 0.9585 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4186 -3.4378 2.0346 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6124 -4.1725 3.2118 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3768 -5.4273 3.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5997 -5.1776 2.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1050 -4.7802 0.8563 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1080 -3.7371 4.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3730 -4.3240 5.4152 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2343 -2.5484 4.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4759 -2.2074 3.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6574 -1.1013 3.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5932 -0.3157 4.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3519 -0.6496 5.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1678 -1.7578 5.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7693 0.8045 4.5014 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9901 1.0582 3.5051 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1339 2.0544 3.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1620 2.9433 4.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1842 3.6484 5.5896 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1739 2.2500 2.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4123 2.4052 1.7039 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9414 -0.6620 -4.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7241 -1.8371 -5.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5972 -0.1292 -5.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8754 -2.4486 -3.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3127 -3.8318 -1.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2804 -1.6907 0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 0.3029 0.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4253 -0.8836 0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3902 -0.1502 -0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7327 1.6538 -1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3345 3.9681 -0.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5909 4.4769 0.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2482 2.6728 0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7023 -5.7154 4.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7583 -6.2151 2.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2034 -4.3736 2.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1965 -6.0872 2.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6580 -5.6463 0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9493 -4.4309 0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5288 -2.8137 2.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0677 -0.8399 2.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2999 -0.0386 6.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7558 -2.0165 6.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7806 1.3949 5.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 42 1 0 0 0 0 6 7 2 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 46 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 14 15 2 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 17 22 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 36 1 0 0 0 0 34 35 3 0 0 0 0 36 37 3 0 0 0 0 M END > ZINC03916333 $$$$ ZINC03918906 -OEChem-08230709453D 67 72 0 0 0 0 0 0 0999 V2000 0.9764 -1.0368 0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0742 -0.0818 -0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3547 -0.5515 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8720 -1.4381 -0.9979 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1869 -1.8451 -0.8883 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9498 -1.4109 0.0966 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4919 -0.5696 1.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1791 -0.1138 0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3328 -0.1366 2.0327 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6328 -0.4921 2.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0511 -1.2648 1.1923 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5503 0.0579 3.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2089 0.8946 4.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2828 1.1921 4.7533 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4773 2.0157 5.8706 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7161 2.1176 6.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7935 1.4132 5.9089 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6291 0.5971 4.8116 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3755 0.4778 4.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8876 -0.2265 3.1469 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6526 -1.1150 2.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6222 -2.5164 2.8218 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6188 -3.3874 2.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5825 -4.6701 2.9445 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5665 -5.0914 3.8378 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5786 -4.2109 4.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6010 -2.9286 3.7082 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5371 -6.4700 4.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6409 -6.6843 5.7529 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6179 -7.9701 6.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4814 -9.0527 5.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3720 -8.8593 4.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3986 -7.5680 3.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2813 -7.3551 2.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0742 -7.6235 -0.1113 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1688 -6.3681 0.1650 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2906 -6.1962 1.4317 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7561 -2.8026 -1.9034 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3330 -4.0240 -1.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8959 -2.0395 0.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0099 -0.6970 0.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6660 -1.0541 1.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3846 -0.0644 -1.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1548 0.9210 0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2536 -1.8022 -1.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8080 0.5723 1.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9828 0.4208 2.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6478 2.5687 6.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8613 2.7528 7.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7674 1.5061 6.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4707 0.0524 4.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6847 -0.7691 2.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2117 -1.1082 1.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8597 -3.0615 1.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7959 -5.3478 2.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3437 -4.5318 4.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3845 -2.2456 4.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7435 -5.8447 6.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7024 -8.1326 7.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4600 -10.0544 5.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2654 -9.7080 3.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9673 -3.1209 -2.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5457 -2.3066 -2.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7447 -4.7165 -1.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5435 -4.5200 -0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1219 -3.7057 -0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1392 -8.2887 1.1063 N 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 5 38 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 9 47 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 20 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 17 18 2 0 0 0 0 17 50 1 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 31 32 2 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 34 37 2 0 0 0 0 34 67 1 0 0 0 0 35 36 2 0 0 0 0 35 67 1 0 0 0 0 36 37 1 0 0 0 0 38 39 1 0 0 0 0 38 62 1 0 0 0 0 38 63 1 0 0 0 0 39 64 1 0 0 0 0 39 65 1 0 0 0 0 39 66 1 0 0 0 0 M CHG 1 67 -1 M END > ZINC03918906 $$$$ ZINC03919168 -OEChem-08230709453D 67 72 0 0 0 0 0 0 0999 V2000 7.6249 -3.8804 0.9409 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0351 -2.6656 0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1362 -1.4373 1.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4501 -0.2686 0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2092 0.0860 0.6733 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9171 1.1639 -0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0662 1.4932 -0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0237 0.5648 -0.4169 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4039 0.4989 -0.9037 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2788 1.3850 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3935 2.7306 -0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1887 3.5480 0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8864 3.0129 1.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7713 1.6549 1.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9683 0.8485 1.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7476 3.8843 2.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6211 3.8730 3.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4284 4.6825 4.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3599 5.5170 3.9035 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4958 5.5454 2.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6926 4.7308 1.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8337 4.7576 0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4553 5.1942 -1.7962 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5169 4.3106 -1.8027 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1432 4.0453 -0.6032 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2214 2.5553 -1.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3205 3.3541 -1.8632 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6171 1.8686 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0794 2.2510 -1.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8890 2.8988 -1.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1759 3.1957 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0568 3.8653 -0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7296 4.1416 0.8596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2008 3.7584 2.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9932 3.1137 2.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7079 2.8147 1.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9396 2.1455 1.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9228 4.7892 0.8107 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5725 5.0473 2.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0705 -4.0619 1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5529 -4.7554 0.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6714 -3.6893 1.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9887 -2.8567 -0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5895 -2.4840 -0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1856 -1.1951 1.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6551 -1.6499 2.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7615 -0.5291 -0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4405 0.8368 -1.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8563 3.1430 -1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2739 4.5993 0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3097 1.2349 2.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8783 -0.2036 1.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8940 3.2278 4.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3299 4.6683 5.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9834 6.1497 4.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2240 6.1988 2.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1412 2.6588 -2.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6206 2.0267 -2.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4888 3.1868 -2.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4748 4.1614 -1.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7469 3.9812 3.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3906 2.8274 3.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3564 1.8491 2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5127 5.5681 1.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7719 4.1037 2.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9284 5.6668 2.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6767 5.5066 -0.4611 N 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 8 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 49 1 0 0 0 0 12 13 1 0 0 0 0 12 50 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 53 1 0 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 19 20 2 0 0 0 0 19 55 1 0 0 0 0 20 21 1 0 0 0 0 20 56 1 0 0 0 0 21 22 1 0 0 0 0 22 25 2 0 0 0 0 22 67 1 0 0 0 0 23 24 2 0 0 0 0 23 67 1 0 0 0 0 24 25 1 0 0 0 0 26 27 2 0 0 0 0 26 57 1 0 0 0 0 28 37 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 60 1 0 0 0 0 33 34 1 0 0 0 0 33 38 1 0 0 0 0 34 35 2 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 36 37 1 0 0 0 0 37 63 1 0 0 0 0 38 39 1 0 0 0 0 39 64 1 0 0 0 0 39 65 1 0 0 0 0 39 66 1 0 0 0 0 M CHG 1 67 -1 M END > ZINC03919168 $$$$ ZINC03926127 -OEChem-08230709453D 65 69 0 0 0 0 0 0 0999 V2000 -3.0805 3.4455 2.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1194 1.9178 2.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3348 1.3692 1.2096 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3043 -0.0593 1.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4401 -0.5333 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2993 -2.0558 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2288 -2.4663 -0.9219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9011 -2.0343 -0.8428 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5813 -3.3303 -1.8974 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8238 -3.8161 -1.9985 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0540 -4.5889 -2.9071 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8314 -3.5126 -1.1722 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6736 -2.6645 -0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5957 -2.3994 0.6071 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8465 -2.4114 1.3795 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5650 -3.7234 1.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8504 -4.6672 0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5592 -5.9991 0.8457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0077 -6.3944 2.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2879 -5.4511 3.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0023 -4.1184 2.8023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2884 -7.7063 2.2692 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0972 -8.5802 1.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9963 -9.4358 1.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1955 -10.3205 0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2919 -10.3630 -0.8376 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8077 -9.5066 -0.8474 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9988 -8.6200 0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4999 -11.3184 -1.9535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5599 -12.2397 -2.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3949 -12.9218 -3.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2658 -12.4607 -3.8203 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2769 -11.4572 -3.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2632 -12.9104 -5.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -12.3492 -5.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9514 -12.7940 -6.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3115 -13.7976 -7.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1473 -14.3602 -6.9451 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3755 -13.9215 -5.7416 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4756 -15.3410 -7.6345 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6790 3.8640 3.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0501 3.7878 2.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4847 3.7732 1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1498 1.5755 2.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7152 1.5902 3.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8832 -0.4279 2.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3178 -0.4426 1.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9111 -0.2449 -0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4536 -0.0746 0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0863 -3.6076 -2.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7013 -3.9142 -1.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2961 -4.3600 -0.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7774 -6.7334 0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7296 -5.7586 3.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2204 -3.3840 3.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6935 -9.4058 2.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0482 -10.9832 0.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5097 -9.5376 -1.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8507 -7.9561 0.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3634 -12.3748 -1.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0429 -13.6988 -3.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9316 -11.5650 -4.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -12.3575 -7.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7206 -14.1435 -8.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2812 -14.3627 -5.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 5 6 1 0 0 0 0 5 48 1 0 0 0 0 5 49 1 0 0 0 0 6 13 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 50 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 51 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 56 1 0 0 0 0 25 26 1 0 0 0 0 25 57 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 29 33 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 62 1 0 0 0 0 36 37 1 0 0 0 0 36 63 1 0 0 0 0 37 38 2 0 0 0 0 37 64 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 39 65 1 0 0 0 0 M END > ZINC03926127 $$$$ ZINC03927802 -OEChem-08230709453D 60 64 0 0 0 0 0 0 0999 V2000 -6.6295 -6.8745 -0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6685 -6.9826 0.9102 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3435 -7.3824 0.4299 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3251 -6.5247 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2626 -7.3144 -0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7253 -8.6294 -0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9631 -8.5926 0.2287 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9390 -9.8703 -0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3504 -5.0564 0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3250 -4.4916 0.6725 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2937 -4.3370 -0.2137 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3611 -2.9402 -0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5838 -2.3059 -0.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6562 -0.9257 -0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5153 -0.1674 -0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2819 -0.7945 -0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2084 -2.1884 -0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0584 0.0147 0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0643 1.0696 -0.5016 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0148 -0.4576 0.9867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8121 -1.5982 1.7791 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7965 -2.0476 2.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0150 -1.3648 2.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2285 -0.2161 1.8928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2218 0.2332 1.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4966 0.2311 2.1724 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9301 1.0342 1.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0862 -0.6132 3.1184 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2479 -1.5719 3.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4998 -2.6540 4.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6813 -2.7244 5.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9334 -3.8074 6.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1655 -3.8793 6.6715 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3840 -4.8997 7.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3701 -5.8238 7.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1770 -5.6974 7.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9893 -4.7136 6.2523 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6154 -6.5770 0.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2574 -6.1287 -0.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7003 -7.8407 -0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0406 -7.7284 1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5977 -6.0164 1.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2840 -6.9839 -0.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4184 -10.2226 0.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6179 -10.6459 -0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2119 -9.6402 -1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4864 -4.7880 -0.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4803 -2.8938 -0.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6089 -0.4390 -0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5762 0.9107 -0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2570 -2.6791 0.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1292 -2.1254 1.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6343 -2.9284 3.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3747 1.1135 0.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7357 -3.3918 4.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4453 -1.9865 4.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9339 -3.1460 6.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3242 -4.9787 8.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5123 -6.6341 8.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3876 -6.4152 7.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 43 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 47 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 48 1 0 0 0 0 14 15 1 0 0 0 0 14 49 1 0 0 0 0 15 16 2 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 51 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 23 29 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 34 58 1 0 0 0 0 35 36 2 0 0 0 0 35 59 1 0 0 0 0 36 37 1 0 0 0 0 36 60 1 0 0 0 0 M END > ZINC03927802 $$$$ ZINC03927802 -OEChem-08230709453D 60 64 0 0 0 0 0 0 0999 V2000 -6.6277 -6.8759 -0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6667 -6.9843 0.9068 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3416 -7.3834 0.4263 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3234 -6.5253 0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2607 -7.3145 -0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7230 -8.6296 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9608 -8.5934 0.2245 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9363 -9.8701 -0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3492 -5.0570 0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3239 -4.4928 0.6704 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2927 -4.3371 -0.2156 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3605 -2.9403 -0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5833 -2.3063 -0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6561 -0.9261 -0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5155 -0.1675 -0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2819 -0.7944 -0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2080 -2.1883 -0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0586 0.0151 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0638 1.0703 -0.5005 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0147 -0.4574 0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8123 -1.5984 1.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7966 -2.0477 2.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0150 -1.3649 2.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2282 -0.2157 1.8933 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2215 0.2337 1.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4962 0.2317 2.1732 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0081 -0.5038 3.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0860 -0.6128 3.1189 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2480 -1.5720 3.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4999 -2.6542 4.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6814 -2.7246 5.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9336 -3.8077 6.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1657 -3.8796 6.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3842 -4.9001 7.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3704 -5.8242 7.7947 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1772 -5.6978 7.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9895 -4.7139 6.2519 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6137 -6.5788 0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2558 -6.1296 -0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6982 -7.8418 -0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0386 -7.7306 1.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5962 -6.0183 1.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2822 -6.9835 -0.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4157 -10.2228 0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6150 -10.6458 -0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2092 -9.6394 -1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4852 -4.7877 -0.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4797 -2.8944 -0.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6090 -0.4396 -0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5767 0.9105 -0.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2565 -2.6788 0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1289 -2.1259 1.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6344 -2.9285 3.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3742 1.1143 0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7358 -3.3920 4.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4454 -1.9867 4.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9341 -3.1463 6.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3245 -4.9791 8.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5126 -6.6346 8.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3879 -6.4156 7.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 43 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 47 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 48 1 0 0 0 0 14 15 1 0 0 0 0 14 49 1 0 0 0 0 15 16 2 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 51 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 29 2 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 54 1 0 0 0 0 26 28 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 34 58 1 0 0 0 0 35 36 2 0 0 0 0 35 59 1 0 0 0 0 36 37 1 0 0 0 0 36 60 1 0 0 0 0 M END > ZINC03927802 $$$$ ZINC03927802 -OEChem-08230709453D 60 64 0 0 0 0 0 0 0999 V2000 -6.6277 -6.8759 -0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6667 -6.9843 0.9068 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3416 -7.3834 0.4263 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3234 -6.5253 0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2607 -7.3145 -0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7230 -8.6296 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9608 -8.5934 0.2245 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9363 -9.8701 -0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3492 -5.0570 0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3239 -4.4928 0.6704 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2927 -4.3371 -0.2156 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3605 -2.9403 -0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5833 -2.3063 -0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6561 -0.9261 -0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5155 -0.1675 -0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2819 -0.7944 -0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2080 -2.1883 -0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0586 0.0151 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0638 1.0703 -0.5005 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0147 -0.4574 0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8123 -1.5984 1.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7966 -2.0477 2.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0150 -1.3649 2.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2282 -0.2157 1.8933 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2215 0.2337 1.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4962 0.2317 2.1732 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0081 -0.5038 3.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0860 -0.6128 3.1189 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2480 -1.5720 3.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4999 -2.6542 4.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6814 -2.7246 5.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9336 -3.8077 6.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1657 -3.8796 6.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3842 -4.9001 7.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3704 -5.8242 7.7947 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1772 -5.6978 7.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9895 -4.7139 6.2519 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6137 -6.5788 0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2558 -6.1296 -0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6982 -7.8418 -0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0386 -7.7306 1.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5962 -6.0183 1.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2822 -6.9835 -0.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4157 -10.2228 0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6150 -10.6458 -0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2092 -9.6394 -1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4852 -4.7877 -0.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4797 -2.8944 -0.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6090 -0.4396 -0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5767 0.9105 -0.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2565 -2.6788 0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1289 -2.1259 1.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6344 -2.9285 3.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3742 1.1143 0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7358 -3.3920 4.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4454 -1.9867 4.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9341 -3.1463 6.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3245 -4.9791 8.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5126 -6.6346 8.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3879 -6.4156 7.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 43 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 47 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 48 1 0 0 0 0 14 15 1 0 0 0 0 14 49 1 0 0 0 0 15 16 2 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 51 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 29 2 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 54 1 0 0 0 0 26 28 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 34 58 1 0 0 0 0 35 36 2 0 0 0 0 35 59 1 0 0 0 0 36 37 1 0 0 0 0 36 60 1 0 0 0 0 M END > ZINC03927802 $$$$ ZINC03927804 -OEChem-08230709453D 66 71 0 0 0 0 0 0 0999 V2000 5.9704 0.7484 -9.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6059 1.2167 -8.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 2.2594 -8.2746 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4710 0.4112 -7.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7530 -0.7901 -7.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6312 -1.5484 -5.9545 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2060 -1.1232 -4.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9208 0.0765 -4.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0539 0.8457 -5.8839 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5343 0.5289 -3.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1556 1.5732 -3.4283 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4047 -0.2163 -2.3483 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0664 0.1600 -1.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5283 -0.1693 0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1811 0.2019 1.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3712 0.9007 1.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9150 1.2328 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2635 0.8574 -1.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1183 1.9394 -0.1465 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1251 3.3931 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3150 1.2597 -0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3175 -0.1341 -0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4764 -0.8126 -0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6738 -0.1115 -0.8607 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6816 1.2928 -0.7811 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4901 1.9722 -0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9781 1.6982 -0.9752 N 0 0 0 0 0 0 0 0 0 0 0 0 16.2937 2.6471 -0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7889 0.5767 -1.1757 N 0 0 0 0 0 0 0 0 0 0 0 0 16.0625 -0.5172 -1.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5509 -1.8958 -1.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8552 -2.1241 -1.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3442 -3.5043 -1.6696 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4537 -4.5782 -1.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9140 -5.8689 -1.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2599 -6.1075 -1.9715 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1541 -5.0409 -2.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6989 -3.7438 -1.9162 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4033 -5.5381 -2.2979 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1989 -6.8863 -2.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9511 -7.2707 -2.1532 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6203 0.1816 -10.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0791 0.1639 -9.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6936 1.6121 -10.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2969 -1.1261 -8.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0799 -2.4768 -5.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1022 -1.7198 -3.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6051 1.7740 -5.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8525 -1.0137 -2.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5984 -0.7158 0.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7605 -0.0550 2.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8794 1.1889 2.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6858 1.1109 -2.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2576 3.6271 1.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9442 3.8269 -0.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1787 3.8071 -0.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3941 -0.6793 -0.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4689 -1.8909 -0.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4836 3.0503 -0.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8614 -2.7243 -1.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5446 -1.2956 -1.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4054 -4.3969 -1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2246 -6.6975 -1.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3897 -2.9169 -1.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 21.1199 -6.9109 -3.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 22.0061 -7.5345 -2.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 45 1 0 0 0 0 6 7 1 0 0 0 0 6 46 1 0 0 0 0 7 8 2 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 48 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 49 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 16 17 2 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 57 1 0 0 0 0 23 24 1 0 0 0 0 23 58 1 0 0 0 0 24 30 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 59 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 36 41 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 38 64 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 65 1 0 0 0 0 40 66 1 0 0 0 0 M END > ZINC03927804 $$$$ ZINC03927804 -OEChem-08230709453D 66 71 0 0 0 0 0 0 0999 V2000 5.9715 0.7491 -9.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6069 1.2173 -8.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2251 2.2600 -8.2751 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4718 0.4117 -7.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7538 -0.7895 -7.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6318 -1.5479 -5.9555 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2065 -1.1228 -4.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9213 0.0769 -4.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0546 0.8462 -5.8845 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5347 0.5292 -3.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1560 1.5735 -3.4288 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4049 -0.2161 -2.3490 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0665 0.1601 -1.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5282 -0.1692 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1809 0.2019 1.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3710 0.9006 1.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9150 1.2328 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2636 0.8575 -1.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1183 1.9394 -0.1466 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1251 3.3931 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3150 1.2597 -0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3175 -0.1341 -0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4765 -0.8126 -0.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6738 -0.1115 -0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6817 1.2928 -0.7808 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4902 1.9722 -0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9782 1.6982 -0.9747 N 0 0 0 0 0 0 0 0 0 0 0 0 17.7751 0.6030 -1.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7890 0.5767 -1.1754 N 0 0 0 0 0 0 0 0 0 0 0 0 16.0626 -0.5172 -1.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5510 -1.8958 -1.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8553 -2.1241 -1.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3444 -3.5044 -1.6686 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4539 -4.5783 -1.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9142 -5.8690 -1.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2602 -6.1076 -1.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1543 -5.0410 -2.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6991 -3.7439 -1.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4036 -5.5382 -2.2963 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1992 -6.8865 -2.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9514 -7.2708 -2.1514 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6215 0.1823 -10.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0802 0.1646 -9.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6948 1.6129 -10.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2978 -1.1255 -8.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0805 -2.4763 -5.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1026 -1.7195 -3.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6058 1.7744 -5.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8527 -1.0135 -2.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5983 -0.7157 0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7602 -0.0551 2.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8791 1.1888 2.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6860 1.1111 -2.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2575 3.6270 1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9443 3.8269 -0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1787 3.8071 -0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3941 -0.6793 -0.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4690 -1.8909 -0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4837 3.0503 -0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8615 -2.7243 -1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5447 -1.2956 -1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4056 -4.3970 -1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2249 -6.6976 -1.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3899 -2.9170 -1.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 21.1203 -6.9113 -3.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 22.0064 -7.5346 -2.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 45 1 0 0 0 0 6 7 1 0 0 0 0 6 46 1 0 0 0 0 7 8 2 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 48 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 49 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 16 17 2 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 57 1 0 0 0 0 23 24 1 0 0 0 0 23 58 1 0 0 0 0 24 25 1 0 0 0 0 24 30 2 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 59 1 0 0 0 0 27 29 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 36 41 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 38 64 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 65 1 0 0 0 0 40 66 1 0 0 0 0 M END > ZINC03927804 $$$$ ZINC03927804 -OEChem-08230709453D 66 71 0 0 0 0 0 0 0999 V2000 5.9715 0.7491 -9.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6069 1.2173 -8.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2251 2.2600 -8.2751 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4718 0.4117 -7.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7538 -0.7895 -7.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6318 -1.5479 -5.9555 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2065 -1.1228 -4.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9213 0.0769 -4.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0546 0.8462 -5.8845 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5347 0.5292 -3.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1560 1.5735 -3.4288 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4049 -0.2161 -2.3490 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0665 0.1601 -1.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5282 -0.1692 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1809 0.2019 1.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3710 0.9006 1.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9150 1.2328 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2636 0.8575 -1.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1183 1.9394 -0.1466 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1251 3.3931 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3150 1.2597 -0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3175 -0.1341 -0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4765 -0.8126 -0.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6738 -0.1115 -0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6817 1.2928 -0.7808 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4902 1.9722 -0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9782 1.6982 -0.9747 N 0 0 0 0 0 0 0 0 0 0 0 0 17.7751 0.6030 -1.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7890 0.5767 -1.1754 N 0 0 0 0 0 0 0 0 0 0 0 0 16.0626 -0.5172 -1.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5510 -1.8958 -1.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8553 -2.1241 -1.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3444 -3.5044 -1.6686 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4539 -4.5783 -1.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9142 -5.8690 -1.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2602 -6.1076 -1.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1543 -5.0410 -2.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6991 -3.7439 -1.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4036 -5.5382 -2.2963 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1992 -6.8865 -2.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9514 -7.2708 -2.1514 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6215 0.1823 -10.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0802 0.1646 -9.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6948 1.6129 -10.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2978 -1.1255 -8.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0805 -2.4763 -5.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1026 -1.7195 -3.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6058 1.7744 -5.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8527 -1.0135 -2.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5983 -0.7157 0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7602 -0.0551 2.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8791 1.1888 2.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6860 1.1111 -2.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2575 3.6270 1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9443 3.8269 -0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1787 3.8071 -0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3941 -0.6793 -0.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4690 -1.8909 -0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4837 3.0503 -0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8615 -2.7243 -1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5447 -1.2956 -1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4056 -4.3970 -1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2249 -6.6976 -1.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3899 -2.9170 -1.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 21.1203 -6.9113 -3.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 22.0064 -7.5346 -2.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 45 1 0 0 0 0 6 7 1 0 0 0 0 6 46 1 0 0 0 0 7 8 2 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 48 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 49 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 16 17 2 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 57 1 0 0 0 0 23 24 1 0 0 0 0 23 58 1 0 0 0 0 24 25 1 0 0 0 0 24 30 2 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 59 1 0 0 0 0 27 29 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 36 41 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 38 64 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 65 1 0 0 0 0 40 66 1 0 0 0 0 M END > ZINC03927804 $$$$ ZINC03929082 -OEChem-08230709453D 65 69 0 0 0 0 0 0 0999 V2000 -5.4508 -0.3567 12.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0077 0.5968 12.9832 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0257 1.5014 13.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2224 0.7084 13.9505 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7847 -0.0963 15.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2558 0.7905 16.1652 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1058 1.5225 15.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4765 2.3939 14.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4654 2.3580 12.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7009 2.9779 12.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1042 3.7635 11.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2700 3.9337 10.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0373 3.3093 10.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6338 2.5235 11.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1304 3.4902 8.9121 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4698 2.1964 7.6927 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3045 2.6370 6.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4755 3.6504 6.5091 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7365 3.6789 5.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1488 2.6212 4.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1314 1.9907 5.2826 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6258 2.2519 3.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4978 1.8173 2.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0012 1.4732 1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6432 1.5573 0.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7731 1.9813 1.7628 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2556 2.3342 3.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0181 1.1154 -0.8133 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9656 0.2272 -1.3901 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3452 0.7599 -0.6283 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0279 2.4862 -1.7424 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6811 4.6624 5.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8877 5.2101 6.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0974 6.1218 5.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2916 6.5010 4.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4957 5.9652 3.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4805 5.0487 3.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2728 -0.9402 12.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7908 0.1648 11.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6270 -1.0221 11.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0187 1.3969 14.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5837 0.0296 13.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0179 -0.8138 14.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6427 -0.6283 15.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3171 0.8262 15.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7545 2.1568 16.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5904 2.9195 14.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2365 3.1175 14.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3510 2.8480 13.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0695 4.2475 11.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5833 4.5511 9.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6687 2.0393 11.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0911 3.4227 9.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3093 4.4676 8.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5577 1.7509 2.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6738 1.1369 0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2860 2.0399 1.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5759 2.6692 3.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5489 2.5142 -2.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5125 3.2612 -1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0415 4.9184 7.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7153 6.5432 6.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0611 7.2180 4.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3394 6.2652 2.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0944 4.6312 2.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 3 8 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 49 1 0 0 0 0 11 12 1 0 0 0 0 11 50 1 0 0 0 0 12 13 2 0 0 0 0 12 51 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 52 1 0 0 0 0 15 16 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 32 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 28 29 2 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 61 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 35 36 2 0 0 0 0 35 63 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 M END > ZINC03929082 $$$$ ZINC03935889 -OEChem-08230709453D 67 70 0 1 0 0 0 0 0999 V2000 7.6404 5.9184 9.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9788 5.8410 7.9032 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2815 4.4842 7.7405 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5720 4.3358 8.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5386 4.4830 6.4022 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2125 3.4693 6.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4549 4.9780 5.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1227 4.7149 3.9937 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9371 5.1633 2.9647 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0933 5.8741 3.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4222 6.1387 4.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6062 5.6878 5.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9726 5.9612 6.8846 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9685 6.3513 2.1643 N 0 3 0 0 0 0 0 0 0 0 0 0 10.0268 6.8953 2.4242 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6303 6.2000 1.0040 O 0 5 0 0 0 0 0 0 0 0 0 0 6.5973 4.8947 1.6322 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8279 3.8289 1.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5130 3.0461 2.2059 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3589 3.6099 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5212 2.3587 -0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1546 2.4324 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3846 1.2869 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9836 0.0620 -0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3558 -0.0101 -0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1206 1.1392 -0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2282 -1.0663 -0.3186 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9123 -2.2921 -0.5858 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3984 5.3398 6.4905 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3063 4.9415 5.6594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1475 5.9251 5.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9958 5.5051 4.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8989 5.9870 3.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1554 5.5987 2.8601 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1176 4.7353 3.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0233 4.2572 4.6433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0331 4.6425 5.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2548 3.4380 7.7521 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9544 6.9683 7.7595 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1510 6.8757 9.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8790 5.8263 10.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3626 5.1084 9.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2254 4.1585 3.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3197 6.6948 4.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9159 5.4759 0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2224 3.5028 -0.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7619 4.4635 -0.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6888 3.3862 0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3172 1.3449 0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8251 -0.9631 -0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1883 1.0843 -0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6510 -2.4737 0.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1945 -3.1122 -0.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4133 -2.2256 -1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6255 4.9374 4.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9796 3.9411 5.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8282 5.9293 6.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4741 6.9255 5.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6486 6.6645 3.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2293 5.9725 1.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9431 4.4345 2.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7752 3.5829 5.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1066 4.2692 6.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8808 2.5518 7.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4786 6.9043 6.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1978 6.8732 8.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4571 7.9306 7.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 13 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 38 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 29 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 44 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 17 18 1 0 0 0 0 17 45 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 36 2 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 37 63 1 0 0 0 0 38 64 1 0 0 0 0 39 65 1 0 0 0 0 39 66 1 0 0 0 0 39 67 1 0 0 0 0 M CHG 2 14 1 16 -1 M END > ZINC03935889 $$$$ ZINC03936408 -OEChem-08230709453D 76 81 0 1 0 0 0 0 0999 V2000 -9.1644 -1.0837 7.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5402 -1.2951 6.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6743 -0.3442 5.8472 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4322 0.8178 6.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0521 1.0266 7.7736 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9224 0.0783 8.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4878 1.8542 6.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2685 2.8469 5.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2956 3.8332 4.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0607 4.8397 3.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0886 6.0486 3.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4902 6.1214 4.9587 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6219 4.7128 5.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2572 3.0952 3.6854 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6398 2.3754 2.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6725 1.6809 1.8535 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3455 1.7605 2.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0108 2.5205 3.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8470 2.5998 3.7197 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9686 3.1673 4.0488 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2788 1.0366 1.4544 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1412 0.0374 1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 1.8009 1.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9283 3.1193 1.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2582 3.8244 1.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3930 3.2138 1.7117 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3412 1.8900 2.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1461 1.1860 2.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4870 1.2693 2.6318 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4457 2.0617 3.7251 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5007 1.1709 4.0607 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6832 3.3576 3.1927 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4910 2.2858 5.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7280 3.4274 5.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9748 3.6007 6.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9933 2.6376 7.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7608 1.4986 7.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5094 1.3226 6.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7044 0.9282 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7486 0.2208 -0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0484 -0.4640 -0.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0375 0.9515 0.7730 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8415 -1.8263 7.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7293 -2.2029 5.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1866 -0.5093 4.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8596 1.9325 8.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4104 0.2436 9.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7262 1.3650 5.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0103 2.3860 6.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9769 3.3924 5.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8095 2.3059 4.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2244 4.4253 2.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0061 5.1254 4.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6323 6.9644 3.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3040 5.8726 2.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0455 6.8401 5.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4401 6.4089 4.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2410 4.7479 6.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6360 4.3162 5.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6825 2.3294 2.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8142 3.5992 0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2977 4.8538 0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3194 3.7652 1.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1014 0.1578 2.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7210 0.3741 2.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7170 4.1819 4.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3749 4.4904 6.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4078 2.7748 8.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7752 0.7462 8.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1091 0.4328 6.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2759 1.7717 -0.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8166 -0.1675 -0.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6910 0.5990 -1.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8460 -0.5358 -1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9714 -1.3029 0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2490 0.0296 0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 2 3 2 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 3 45 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 46 1 0 0 0 0 6 47 1 0 0 0 0 7 8 1 0 0 0 0 7 48 1 0 0 0 0 7 49 1 0 0 0 0 8 9 1 0 0 0 0 8 50 1 0 0 0 0 8 51 1 0 0 0 0 9 13 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 52 1 0 0 0 0 10 53 1 0 0 0 0 11 12 1 0 0 0 0 11 54 1 0 0 0 0 11 55 1 0 0 0 0 12 13 1 0 0 0 0 12 56 1 0 0 0 0 12 57 1 0 0 0 0 13 58 1 0 0 0 0 13 59 1 0 0 0 0 14 20 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 60 1 0 0 0 0 16 17 2 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 61 1 0 0 0 0 25 26 1 0 0 0 0 25 62 1 0 0 0 0 26 27 2 0 0 0 0 26 63 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 64 1 0 0 0 0 29 30 1 0 0 0 0 29 65 1 0 0 0 0 30 31 2 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 66 1 0 0 0 0 35 36 1 0 0 0 0 35 67 1 0 0 0 0 36 37 2 0 0 0 0 36 68 1 0 0 0 0 37 38 1 0 0 0 0 37 69 1 0 0 0 0 38 70 1 0 0 0 0 39 41 1 0 0 0 0 39 40 1 0 0 0 0 39 71 1 0 0 0 0 40 41 1 0 0 0 0 40 72 1 0 0 0 0 40 73 1 0 0 0 0 41 74 1 0 0 0 0 41 75 1 0 0 0 0 42 76 1 0 0 0 0 M END > ZINC03936408 $$$$ ZINC03937005 -OEChem-08230709453D 72 76 0 1 0 0 0 0 0999 V2000 -3.7757 6.1120 1.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7964 6.4893 -0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3314 5.3124 -1.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3518 5.6840 -2.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5231 6.1826 -3.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5742 6.5284 -4.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4317 6.3813 -5.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4458 6.7283 -6.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2976 6.5589 -7.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1563 6.0548 -6.6958 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1475 5.7329 -5.4252 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2353 5.8798 -4.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2212 5.5269 -3.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0877 5.0389 -2.7302 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9076 3.6215 -2.7560 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8810 3.1312 -2.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1732 3.2311 -4.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1296 4.0127 -4.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5469 3.6590 -5.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1808 2.5187 -6.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8702 1.7312 -5.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5406 2.0893 -4.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0334 0.6765 -6.7091 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1876 0.6028 -7.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6760 1.9573 -7.4632 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1066 3.1950 -1.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 4.0301 -0.8012 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8975 1.8855 -1.3122 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0172 1.4168 0.0098 S 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 1.1718 2.1948 0.0027 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9267 1.9002 1.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7172 3.1446 2.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4339 3.5256 3.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3533 2.6585 3.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5594 1.4122 3.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8458 1.0330 1.9999 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1312 3.0720 4.9056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8394 2.0983 6.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7163 4.4850 5.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6279 3.0523 4.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7869 5.8714 1.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1307 5.2455 1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3946 6.9505 1.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7852 6.7299 -0.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4414 7.3559 -0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3427 5.0717 -0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6864 4.4458 -0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4034 6.2971 -2.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4895 6.9139 -4.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3398 7.1174 -7.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2744 6.8149 -8.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2552 5.9264 -7.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1574 4.9016 -3.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3615 4.2715 -5.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3531 1.4781 -4.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9009 -0.0634 -6.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 0.2726 -8.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2626 1.2175 -1.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 3.8204 1.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2731 4.4993 3.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2776 0.7348 3.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0065 0.0592 1.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7731 2.1123 6.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4020 2.3974 6.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1350 1.0917 5.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9242 5.1786 4.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2789 4.7841 6.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 4.4990 5.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9235 2.0457 4.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1906 3.3514 5.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8358 3.7460 3.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 2 45 1 0 0 0 0 2 46 1 0 0 0 0 3 4 1 0 0 0 0 3 47 1 0 0 0 0 3 48 1 0 0 0 0 4 13 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 49 1 0 0 0 0 6 7 1 0 0 0 0 6 50 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 51 1 0 0 0 0 9 10 1 0 0 0 0 9 52 1 0 0 0 0 10 11 2 0 0 0 0 10 53 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 26 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 54 1 0 0 0 0 19 20 1 0 0 0 0 19 55 1 0 0 0 0 20 25 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 22 56 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 29 30 2 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 35 36 2 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 37 63 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 39 64 1 0 0 0 0 39 65 1 0 0 0 0 39 66 1 0 0 0 0 40 67 1 0 0 0 0 40 68 1 0 0 0 0 40 69 1 0 0 0 0 41 70 1 0 0 0 0 41 71 1 0 0 0 0 41 72 1 0 0 0 0 M END > ZINC03937005 $$$$ ZINC03939757 -OEChem-08230709453D 76 80 0 0 0 0 0 0 0999 V2000 4.9548 -1.2314 1.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8775 -1.4204 0.6789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8945 -2.5024 1.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8172 -2.6913 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8490 -3.7571 0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 -5.0419 0.3573 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0221 -5.7062 0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3799 -7.1179 0.9816 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5502 -7.4467 1.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3998 -6.4905 2.0349 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2597 -6.7735 2.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1163 -5.1773 1.9478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9054 -4.3550 2.3840 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9127 -4.7502 1.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3325 -3.5242 1.1152 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8912 -2.2136 1.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3031 -1.7411 2.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6824 -0.7708 2.7615 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2250 -0.3345 3.9531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7789 -0.8729 5.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2100 -1.8537 5.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7511 -2.2804 3.9557 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7137 -3.2284 3.9493 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3599 -0.4070 6.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7332 -0.4956 6.6612 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2681 -0.0613 7.8569 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4436 0.4612 8.8372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0806 0.5562 8.6232 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5342 0.1199 7.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2033 0.2361 7.1643 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7454 -1.0455 7.4524 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3780 0.8717 5.9055 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8070 1.2728 8.3059 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4548 2.5737 8.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6267 2.9670 7.4943 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0900 3.5394 9.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5186 4.9401 9.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1635 5.9206 10.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5169 7.3229 9.8878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5962 8.2876 10.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9476 7.5710 10.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6424 6.1959 9.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6551 -0.4606 1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4872 -0.9293 2.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4896 -2.1698 1.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3451 -1.7225 -0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3427 -0.4820 0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4269 -2.2002 2.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4293 -3.4407 1.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2848 -2.9935 -0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2824 -1.7530 -0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2837 -7.8855 0.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8213 -8.4880 1.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9738 -2.2943 1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 -1.4995 0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0284 -0.3538 1.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9942 0.4236 3.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5561 -2.2774 6.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3779 -0.9029 5.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3324 -0.1291 8.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 0.8002 9.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4420 0.9686 9.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4141 0.9439 8.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8782 3.2230 10.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1682 3.5563 9.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7304 5.2565 8.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4404 4.9232 9.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0921 5.5487 11.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2848 7.5480 8.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6168 7.3817 10.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4162 8.5040 11.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5895 9.2117 9.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4234 7.4397 11.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5967 8.1474 9.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2942 5.4306 10.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7558 6.2384 8.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 2 46 1 0 0 0 0 2 47 1 0 0 0 0 3 4 1 0 0 0 0 3 48 1 0 0 0 0 3 49 1 0 0 0 0 4 5 1 0 0 0 0 4 50 1 0 0 0 0 4 51 1 0 0 0 0 5 15 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 14 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 52 1 0 0 0 0 9 10 1 0 0 0 0 9 53 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 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 56 1 0 0 0 0 19 20 1 0 0 0 0 19 57 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 58 1 0 0 0 0 22 23 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 59 1 0 0 0 0 26 27 1 0 0 0 0 26 60 1 0 0 0 0 27 28 2 0 0 0 0 27 61 1 0 0 0 0 28 29 1 0 0 0 0 28 62 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 33 63 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 37 38 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 38 42 1 0 0 0 0 38 39 1 0 0 0 0 38 68 1 0 0 0 0 39 40 1 0 0 0 0 39 69 1 0 0 0 0 39 70 1 0 0 0 0 40 41 1 0 0 0 0 40 71 1 0 0 0 0 40 72 1 0 0 0 0 41 42 1 0 0 0 0 41 73 1 0 0 0 0 41 74 1 0 0 0 0 42 75 1 0 0 0 0 42 76 1 0 0 0 0 M END > ZINC03939757 $$$$ ZINC03943859 -OEChem-08230709453D 68 73 0 0 0 0 0 0 0999 V2000 1.0853 4.2310 -7.7633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8651 3.3356 -6.7983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8860 2.4775 -5.9946 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6658 1.5822 -5.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7117 0.6533 -4.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0355 0.9443 -3.2412 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7087 -0.0989 -2.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4914 -1.1052 -3.8011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4189 -0.5995 -4.7122 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9614 -1.2982 -5.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1736 -2.0945 -5.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4303 -1.5085 -5.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5464 -2.2214 -5.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4126 -3.5473 -4.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1388 -4.1380 -4.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0259 -3.4024 -5.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3189 -5.4035 -4.2418 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6349 -5.5873 -4.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2938 -4.4913 -4.3040 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2449 -6.8401 -3.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3120 -7.4157 -4.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8784 -8.5867 -3.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3946 -9.1978 -2.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3395 -8.6436 -1.9235 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7572 -7.4584 -2.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6308 -6.8575 -1.6235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0675 -6.5522 -0.2141 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1176 -5.5303 -0.9944 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0587 -5.6909 -1.8594 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0808 -2.3914 -3.8116 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8702 -2.7045 -2.9437 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6260 -0.1673 -1.6858 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8507 -0.6938 -0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7680 -0.7622 0.7174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8839 0.3250 1.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7294 0.2642 2.6552 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4506 -0.8878 2.9075 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3303 -1.9771 2.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4892 -1.9142 0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7828 4.8423 -8.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5025 3.6105 -8.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4150 4.8780 -7.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4479 3.9561 -6.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5354 2.6886 -7.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3032 1.8571 -6.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2157 3.1245 -5.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1803 2.2014 -4.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3969 0.9969 -5.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2050 -1.9703 -6.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2448 -0.5699 -6.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5331 -0.4852 -5.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5219 -1.7593 -5.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0446 -3.8526 -5.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6950 -6.9447 -5.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7046 -9.0297 -4.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8464 -10.1138 -2.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9683 -9.1259 -1.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8287 -3.0946 -4.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4573 -0.8376 -1.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0105 0.8285 -1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4662 -1.6896 -0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0194 -0.0235 -0.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3171 1.2235 1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8236 1.1153 3.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1083 -0.9367 3.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8938 -2.8771 2.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3953 -2.7652 0.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9740 -7.3833 -0.5733 N 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 5 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 51 1 0 0 0 0 13 14 1 0 0 0 0 13 52 1 0 0 0 0 14 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 53 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 23 24 2 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 26 29 2 0 0 0 0 26 68 1 0 0 0 0 27 28 2 0 0 0 0 27 68 1 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 30 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 63 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 37 38 2 0 0 0 0 37 65 1 0 0 0 0 38 39 1 0 0 0 0 38 66 1 0 0 0 0 39 67 1 0 0 0 0 M CHG 1 68 -1 M END > ZINC03943859 $$$$ ZINC03943860 -OEChem-08230709453D 65 70 0 0 0 0 0 0 0999 V2000 -7.8236 9.9212 -1.9963 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2346 9.1887 -0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1167 7.6964 -1.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5278 6.9640 0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3121 5.5138 -0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2050 5.0010 -0.7114 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3734 3.6821 -0.9071 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6404 3.3678 -0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2317 4.5331 -0.1289 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6062 4.6842 0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6312 4.5278 1.8536 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6987 3.2598 2.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7174 3.1004 3.7796 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6789 4.2247 4.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6159 5.5067 4.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5926 5.6469 2.6593 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5907 6.3818 5.0680 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6357 5.6789 6.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6882 4.3968 5.9550 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6262 6.2674 7.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6502 5.9738 8.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6366 6.5265 9.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6102 7.3737 10.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5881 7.6763 9.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5808 7.1239 7.9624 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4851 7.4400 7.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7474 8.3058 6.1536 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2292 7.4445 5.3279 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2849 6.9046 5.8315 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2784 2.0037 -0.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8922 1.8173 -1.8861 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1607 2.5620 -1.5231 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7004 3.5402 -1.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3709 4.1515 -2.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2288 4.9220 -2.9416 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4102 5.0815 -1.8382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7323 4.4708 -0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8728 3.6989 -0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1714 9.7831 -2.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8113 9.5179 -2.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9076 10.9843 -1.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8868 9.3267 0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2469 9.5919 -0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4645 7.5584 -1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1045 7.2932 -1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2173 7.0369 0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5747 7.4181 0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9793 5.6725 0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2376 3.9214 -0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7329 2.3918 1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7658 2.1109 4.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5446 6.6308 2.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4534 5.3136 8.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4312 6.2969 10.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6097 7.7999 11.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7912 8.3373 9.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5161 1.2395 -0.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0340 1.9235 0.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3237 0.9585 -1.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0099 4.0276 -3.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9745 5.4009 -3.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4825 5.6848 -1.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0911 4.5982 0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1237 3.2223 0.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4923 8.3316 7.1955 N 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 50 1 0 0 0 0 13 14 1 0 0 0 0 13 51 1 0 0 0 0 14 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 52 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 23 24 2 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 25 26 1 0 0 0 0 26 29 2 0 0 0 0 26 65 1 0 0 0 0 27 28 2 0 0 0 0 27 65 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 36 37 2 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 37 63 1 0 0 0 0 38 64 1 0 0 0 0 M CHG 1 65 -1 M END > ZINC03943860 $$$$ ZINC03947386 -OEChem-08230709453D 68 71 0 0 0 0 0 0 0999 V2000 8.6911 16.3869 -4.9865 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9839 15.5962 -3.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0637 14.7362 -3.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2919 14.0211 -2.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4720 14.2012 -1.4829 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4567 15.0365 -1.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2115 15.7218 -2.6676 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5504 15.2129 -0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3588 13.1423 -2.4203 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6213 12.3061 -1.0152 S 0 0 0 0 0 0 0 0 0 0 0 0 11.5677 13.2570 0.0394 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7559 11.4806 -1.2398 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2488 11.2247 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2831 9.9465 -1.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2089 9.0965 -1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0935 9.5265 -0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0598 10.8127 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1394 11.6561 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0036 8.6678 -0.2520 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2057 7.3426 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3351 6.9041 -0.0551 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0284 6.4057 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4973 5.0636 0.1182 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5559 4.0878 0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9406 2.7624 0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9818 1.7723 0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6397 2.1013 0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2538 3.4208 0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2087 4.4152 0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5958 1.0192 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2778 -0.3503 0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6351 1.1236 -0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8266 1.1832 1.7854 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7306 0.3808 2.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0215 0.5352 3.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4150 1.4845 4.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5106 2.2872 3.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2166 2.1364 2.7075 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2187 17.3398 -4.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0241 15.8246 -5.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6187 16.5682 -5.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7127 14.6165 -4.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9300 16.0177 0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5457 15.4620 -0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5198 14.2865 0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9520 13.0168 -3.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1509 9.6125 -1.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2364 8.0982 -1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1920 11.1516 0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1156 12.6550 0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1025 9.0261 -0.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4327 6.4866 -0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4150 6.6710 0.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9888 2.5049 0.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2808 0.7404 0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2049 3.6748 0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9067 5.4463 0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5228 -1.1330 0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8342 -0.4690 -0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9622 -0.4247 1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1493 2.0993 -0.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 1.0050 -1.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8801 0.3409 -0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4257 -0.3636 1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8374 -0.0887 3.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1363 1.6020 5.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8153 3.0319 4.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0726 2.7635 2.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 9 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 43 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 9 46 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 64 1 0 0 0 0 35 36 1 0 0 0 0 35 65 1 0 0 0 0 36 37 2 0 0 0 0 36 66 1 0 0 0 0 37 38 1 0 0 0 0 37 67 1 0 0 0 0 38 68 1 0 0 0 0 M END > ZINC03947386 $$$$ ZINC03968036 -OEChem-08230709453D 64 68 0 0 0 0 0 0 0999 V2000 -3.2575 -2.5955 3.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9337 -2.9704 3.8690 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9478 -2.0572 3.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2482 -0.8277 3.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2447 0.0992 2.8844 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0595 -0.1971 3.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3668 -1.4239 3.7927 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3650 -2.3557 4.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6648 -3.5610 4.5661 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0125 -3.7593 4.9978 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1495 0.8170 3.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 0.5194 1.6961 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8763 -0.2581 1.5614 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2491 -0.2998 0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2718 -0.9565 -0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3935 -0.7966 -1.7843 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5104 0.0138 -2.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4938 0.6713 -1.8242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3544 0.5205 -0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4737 1.0215 0.4865 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 1.9303 0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1369 1.1306 -0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2256 -0.0683 -0.3227 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0490 1.7480 -0.3289 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1999 0.9938 -0.5926 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3425 1.5887 -0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5524 0.7959 -1.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7882 1.4447 -1.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9168 0.7363 -1.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8655 -0.6673 -1.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0232 -1.4176 -1.8249 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9436 -2.7743 -1.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7284 -3.4338 -1.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5859 -2.7397 -1.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6297 -1.3386 -1.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4653 -0.5904 -1.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2059 1.4419 -1.6489 N 0 3 0 0 0 0 0 0 0 0 0 0 -8.2389 2.5073 -2.2382 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2332 0.9568 -1.2097 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.2775 -2.3820 2.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9452 -3.4120 3.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5596 -1.7066 4.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2662 -0.5937 2.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4802 1.0572 2.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3871 -1.6545 4.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6887 -3.6181 4.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2529 -3.0400 5.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1241 -4.7712 5.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8724 0.7672 3.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7144 1.8156 2.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9647 -1.5897 0.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1853 -1.3059 -2.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6201 0.1302 -3.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8089 1.3005 -2.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 2.6083 -0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1391 2.5070 1.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1057 2.7144 -0.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4056 2.6647 -0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8392 2.5212 -1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9724 -0.9206 -1.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8357 -3.3476 -2.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6922 -4.5108 -1.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6505 -3.2635 -1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2720 -1.2146 -0.9599 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 12 20 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 16 52 1 0 0 0 0 17 18 2 0 0 0 0 17 53 1 0 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 58 1 0 0 0 0 27 36 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 29 37 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 33 34 2 0 0 0 0 33 62 1 0 0 0 0 34 35 1 0 0 0 0 34 63 1 0 0 0 0 35 36 1 0 0 0 0 36 64 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 M CHG 3 37 1 39 -1 64 -1 M END > ZINC03968036 $$$$ ZINC03968441 -OEChem-08230709453D 64 66 0 0 0 0 0 0 0999 V2000 -8.3701 -2.3300 -0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3670 -2.9605 0.1147 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7326 -4.1123 0.9429 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0658 -2.4648 0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7207 -1.3704 -0.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4361 -0.8775 -0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4757 -1.4785 0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8259 -2.5826 0.9962 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1142 -3.0657 0.9656 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1031 -0.9560 0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8829 0.3769 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5148 0.8849 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0679 1.1053 -1.1246 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2470 1.1074 1.0754 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5860 1.4920 0.9271 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3514 1.5944 1.9708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9645 0.9432 3.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 1.2972 4.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2306 0.6885 5.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2353 -0.2839 5.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6045 -0.6428 4.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9654 -0.0335 3.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3676 -1.5939 4.4387 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9725 -1.9136 3.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8779 -0.8845 6.7851 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8449 1.0365 6.7764 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7783 2.1171 6.7187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9602 1.2691 0.1777 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7358 2.5979 0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6054 3.0213 0.0108 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8633 3.5399 0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1462 3.0600 0.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1931 3.9451 0.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9776 5.3062 0.6016 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7114 5.7894 0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6520 4.9148 0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0629 5.5225 -0.1638 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.3589 -2.8072 -1.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3572 -2.4438 -0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1407 -1.2701 -0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0833 -3.7645 1.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5251 -4.6765 0.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8613 -4.7530 1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4622 -0.9074 -1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1690 -0.0287 -1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0871 -3.0522 1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3863 -3.9147 1.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2695 -1.6343 0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1328 1.0050 1.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2717 2.1567 1.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3758 2.0486 4.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4752 -0.3123 2.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -2.6843 3.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4395 -1.0209 2.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2104 -2.2794 2.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3841 -1.6832 6.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 1.8319 6.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2925 2.9944 6.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1281 2.3492 7.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8685 0.9312 0.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3174 1.9981 0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1849 3.5749 0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8025 5.9941 0.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5504 6.8525 0.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 47 1 0 0 0 0 10 11 2 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 49 1 0 0 0 0 15 16 2 3 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 34 35 2 0 0 0 0 34 63 1 0 0 0 0 35 36 1 0 0 0 0 35 64 1 0 0 0 0 36 37 1 0 0 0 0 M END > ZINC03968441 $$$$ ZINC03968451 -OEChem-08230709453D 63 65 0 0 0 0 0 0 0999 V2000 0.6328 7.2051 -0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9683 5.7398 -0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0653 5.1614 0.2383 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0798 3.8541 0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1904 3.1472 0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3363 1.8040 0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3586 1.1821 1.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7491 1.8925 1.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8907 3.2276 1.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9822 3.9245 1.7758 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5187 1.0453 0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5246 -0.2508 0.1484 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3165 -0.9597 0.1204 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3115 -2.2912 0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3567 -2.8780 0.5416 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0458 -3.0338 0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1174 -2.3808 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3720 -3.1355 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5726 -4.2931 0.7017 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7578 -4.9950 0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7447 -4.5598 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5533 -3.4204 -1.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3737 -2.7025 -0.9408 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1867 -1.5832 -1.6871 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2494 -1.2028 -2.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9562 -6.1179 1.3260 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1506 -6.8601 1.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0406 -4.4159 0.5160 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5258 -4.9194 1.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8808 -4.1700 2.5572 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6265 -6.3827 1.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3164 -7.2437 0.7966 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4180 -8.6083 0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8152 -9.1243 2.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1185 -8.2766 3.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0266 -6.9099 3.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4212 7.6463 -1.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3154 7.2634 -1.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5537 7.7495 0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9165 5.6816 -0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0474 5.1954 -1.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9438 3.6320 -0.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4682 0.1440 1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5062 1.4095 2.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7295 3.8846 1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3802 1.5675 -0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4837 -0.4921 -0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1223 -1.3054 -0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8051 -4.6352 1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6667 -5.1151 -0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3253 -3.0890 -1.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9714 -0.2950 -3.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4349 -2.0041 -3.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1524 -1.0192 -1.9814 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1850 -7.7293 1.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0183 -6.2278 1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1598 -7.1893 0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3124 -5.0118 -0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 -6.8423 -0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1827 -9.2754 0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8884 -10.1935 2.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4283 -8.6858 4.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2633 -6.2493 3.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 10 45 1 0 0 0 0 11 12 2 3 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 28 1 0 0 0 0 17 18 1 0 0 0 0 17 48 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 26 1 0 0 0 0 21 22 2 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 35 2 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 M END > ZINC03968451 $$$$ ZINC03968522 -OEChem-08230709453D 64 67 0 1 0 0 0 0 0999 V2000 2.9511 4.1901 -0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7058 2.7607 -1.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9858 2.3531 -2.3961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7654 1.0406 -2.7712 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2543 0.1342 -1.8601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9673 0.5363 -0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1924 1.8530 -0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9027 2.2632 1.1144 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3613 1.3044 2.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1386 1.9943 3.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0495 2.5997 3.7833 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2002 3.0786 4.9663 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4048 2.8032 5.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0413 2.0963 4.4271 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3469 1.5852 4.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5574 0.2132 4.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8446 -0.2871 4.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9225 0.5768 4.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7157 1.9437 4.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4310 2.4500 4.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0720 3.2517 6.9781 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6563 4.1332 7.6816 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3500 4.9291 7.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5050 3.1570 7.8798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0448 4.7281 9.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0050 4.2944 9.6118 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3255 5.7421 9.5311 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6867 6.2952 10.7665 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0715 7.1884 11.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4943 7.2868 10.9478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0981 6.2623 10.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4303 6.3558 9.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1686 7.4658 10.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5762 8.4913 10.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2412 8.4062 11.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3071 9.5797 11.3193 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6782 9.6014 10.9174 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9648 4.2878 -0.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 4.8418 -1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2368 4.4744 0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3808 3.0594 -3.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9887 0.7236 -3.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 -0.8891 -2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5678 -0.1719 0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0600 3.1828 1.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4138 0.9121 1.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0671 0.4845 2.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7157 -0.4621 4.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0091 -1.3543 4.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9279 0.1832 4.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5595 2.6161 4.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2701 3.5177 4.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3576 3.6878 8.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7861 2.7267 6.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1988 2.3610 8.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4423 6.0889 9.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3392 7.8600 12.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5233 5.3962 9.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8970 5.5617 9.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2100 7.5353 9.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7792 9.2036 11.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7389 9.5528 9.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1969 8.7454 11.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1446 10.5226 11.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 18 19 2 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 28 29 2 3 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 33 34 2 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 M END > ZINC03968522 $$$$ ZINC03968523 -OEChem-08230709453D 64 67 0 1 0 0 0 0 0999 V2000 3.0626 -0.9634 2.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8171 -2.4272 2.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1222 -3.3626 1.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9017 -4.7063 1.7619 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3654 -5.1177 2.9685 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0532 -4.1874 3.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2784 -2.8369 3.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9633 -1.8932 4.6847 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3952 -2.3272 5.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1484 -1.1245 6.8374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9865 -0.6028 7.6879 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4559 0.4162 8.2639 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2353 0.5981 7.8155 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 -0.3806 6.8894 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1739 -0.5804 6.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1594 -0.4251 4.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3151 -0.6287 4.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4885 -0.9747 4.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5072 -1.1245 6.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3532 -0.9283 6.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8863 1.8628 8.3128 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1357 2.7282 9.5305 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0779 3.0243 9.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4165 1.7991 10.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5928 3.9545 10.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8040 4.0002 9.9672 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1014 5.0005 10.5073 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5758 6.1405 10.9595 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0933 7.1921 11.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4707 7.3930 10.8327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9609 6.6195 9.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2478 6.8144 9.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0595 7.7656 9.9111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5835 8.5351 10.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2916 8.3525 11.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3863 9.4680 11.5406 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7072 9.6030 11.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0683 -0.6998 2.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9635 -0.7624 1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3337 -0.3691 2.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5370 -3.0443 0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1447 -5.4359 1.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1903 -6.1677 3.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6341 -4.5093 4.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1207 -0.9506 4.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4534 -2.8461 5.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0927 -3.0009 6.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2445 -0.1499 4.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3034 -0.5127 2.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3920 -1.1286 4.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4251 -1.3948 6.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3684 -1.0458 7.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9434 0.9122 10.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0319 2.3203 11.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5257 1.5030 11.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0699 4.9640 10.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 7.9204 11.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3313 5.8725 9.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 6.2191 8.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0678 7.9101 9.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9204 8.9503 12.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2403 10.3795 11.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2379 8.6564 11.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6508 9.8760 9.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 18 19 2 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 28 29 2 3 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 33 34 2 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 M END > ZINC03968523 $$$$ ZINC03968524 -OEChem-08230709453D 62 65 0 0 0 0 0 0 0999 V2000 -0.1676 -2.9914 0.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1076 -4.4163 0.7447 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2747 -5.0692 0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4467 -4.3530 0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6461 -5.0247 0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6559 -6.4186 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4806 -7.1294 0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2874 -6.4578 0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1331 -7.1591 0.5491 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1474 -7.6745 1.8521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4896 -8.4860 0.0487 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1693 -9.0482 -1.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9238 -7.1330 -0.2790 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.2655 -7.3544 -1.4269 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6254 -7.4996 0.6467 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.8993 -4.2631 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9421 -4.8486 -0.2957 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8885 -2.9188 0.0223 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0784 -2.1958 -0.1336 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0498 -0.8985 -0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8283 -0.1994 -0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6754 1.1672 -0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5317 1.8165 -0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5317 1.1146 -1.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6817 -0.2428 -1.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8197 -0.9014 -1.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4061 1.7589 -1.8344 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5035 2.0696 -0.8826 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6714 1.6921 0.2604 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6892 2.8614 -1.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9553 3.2024 -2.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0778 3.9523 -2.8725 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9590 4.3715 -1.9233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7555 4.0593 -0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6208 3.2999 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4149 2.9857 1.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 3.4142 2.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4259 4.1613 1.7252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6563 4.4849 0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8400 -2.7058 1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8290 -2.5975 1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5374 -2.5839 -0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4356 -3.2756 0.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1227 -6.8613 2.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6019 -8.4205 2.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1355 -8.1347 1.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2989 -10.1298 -1.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8302 -8.6289 -1.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1344 -8.8147 -1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0569 -2.4519 0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9209 -0.3313 0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4522 1.7137 0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4125 2.8726 -0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9036 -0.7836 -2.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9338 -1.9576 -1.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2811 2.8843 -3.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2591 4.2072 -3.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8231 4.9503 -2.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5531 2.4068 1.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1493 3.1709 3.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1196 4.4891 2.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5266 5.0648 0.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 14 2 0 0 0 0 13 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 50 1 0 0 0 0 19 20 2 3 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 33 34 2 0 0 0 0 33 58 1 0 0 0 0 34 39 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 59 1 0 0 0 0 37 38 1 0 0 0 0 37 60 1 0 0 0 0 38 39 2 0 0 0 0 38 61 1 0 0 0 0 39 62 1 0 0 0 0 M CHG 2 13 1 15 -1 M END > ZINC03968524 $$$$ ZINC03969716 -OEChem-08230709453D 60 63 0 1 0 0 0 0 0999 V2000 4.9145 0.6126 1.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3368 1.2784 2.3649 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1304 1.8726 2.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5161 1.8144 0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2924 2.4160 0.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6662 3.0866 1.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2845 3.1448 3.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5114 2.5394 3.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1157 2.5941 4.4503 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4247 3.2942 5.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6464 3.7259 1.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2352 4.2222 2.5246 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1931 3.7598 0.3532 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3517 4.4537 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5734 3.7885 0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7572 4.4437 0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7904 5.8275 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0085 6.5139 -0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0025 7.8543 -0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8056 8.5584 -0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6062 7.9242 -0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5754 6.5464 -0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3120 5.8262 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0278 6.5330 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1417 6.1434 -1.0066 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4641 5.1485 -1.9388 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4843 4.6688 -2.7677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6357 5.0314 -2.6464 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1146 3.6822 -3.8451 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4400 2.8537 -3.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7416 4.3657 -4.8798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1497 5.0217 -5.9429 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9352 5.6450 -6.8944 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3124 5.6201 -6.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9042 4.9685 -5.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1188 4.3415 -4.7629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3028 3.1844 -4.4634 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0634 1.3281 0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8744 0.1825 1.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2463 -0.1807 0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9989 1.2966 0.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8169 2.3694 -0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8038 3.6617 3.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2750 4.3315 5.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4574 2.8231 5.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0148 3.2621 6.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5793 2.7246 0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6832 3.8942 0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9445 5.9811 -0.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9400 8.3793 -0.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8281 9.6212 -0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6849 8.4813 -0.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8205 7.3762 0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3698 4.8048 -1.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9264 5.0444 -6.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4728 6.1537 -7.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9260 6.1093 -7.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9802 4.9490 -5.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5812 3.8325 -3.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8861 3.8749 -4.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 42 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 23 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 20 21 2 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 37 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 34 35 2 0 0 0 0 34 57 1 0 0 0 0 35 36 1 0 0 0 0 35 58 1 0 0 0 0 36 59 1 0 0 0 0 37 60 1 0 0 0 0 M END > ZINC03969716 $$$$ ZINC03970560 -OEChem-08230709453D 66 69 0 0 0 0 0 0 0999 V2000 -0.3965 -10.1222 -3.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7173 -8.7835 -3.7200 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4283 -8.6237 -4.8681 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8079 -9.7359 -5.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5301 -9.5833 -6.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8804 -8.3181 -7.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5009 -7.1914 -6.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7668 -7.3535 -5.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8693 -5.8417 -6.9391 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1299 -4.8228 -6.6229 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8810 -5.0236 -6.0206 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1672 -3.9682 -5.5813 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6062 -2.8443 -5.7073 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1762 -4.1842 -4.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8793 -2.5863 -4.4552 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4005 -3.1216 -3.7452 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8172 -4.3632 -3.6393 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9692 -4.3966 -3.0711 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3642 -3.1779 -2.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3685 -2.3218 -3.2007 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3529 -0.9241 -3.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4518 -0.3010 -2.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4391 1.0764 -2.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3227 1.8346 -2.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2214 1.2168 -3.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2388 -0.1602 -3.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6349 -2.7967 -2.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7013 -3.6969 -2.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8913 -3.3361 -1.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0224 -2.0809 -0.9073 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9596 -1.1837 -0.9344 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7689 -1.5380 -1.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0908 0.0424 -0.3609 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9595 0.9131 -0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1920 -1.7303 -0.3071 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3243 -2.0339 1.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9321 -4.2111 -1.4641 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7281 -5.4822 -2.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5899 -8.1697 -8.3670 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1706 -10.1076 -2.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3162 -10.6893 -3.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2009 -10.5909 -4.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5375 -10.7250 -5.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8219 -10.4527 -7.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4673 -6.4894 -4.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7544 -5.7003 -7.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5300 -5.9222 -5.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8443 -4.6787 -5.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0563 -4.8081 -4.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7611 -0.8926 -1.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7353 1.5619 -1.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3107 2.9115 -2.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9103 1.8116 -4.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9412 -0.6422 -4.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5987 -4.6728 -2.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9439 -0.8414 -1.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1977 1.8553 0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7060 1.1031 -1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1119 0.4449 0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2304 -3.1098 1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3009 -1.7026 1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5424 -1.5208 1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6336 -6.0817 -1.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9000 -5.9960 -1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4951 -5.3385 -3.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0455 -8.1551 -9.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 6 7 2 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 45 1 0 0 0 0 9 10 2 0 0 0 0 9 46 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 47 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 16 20 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 25 2 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 37 1 0 0 0 0 30 31 2 0 0 0 0 30 35 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 38 63 1 0 0 0 0 38 64 1 0 0 0 0 38 65 1 0 0 0 0 39 66 1 0 0 0 0 M END > ZINC03970560 $$$$ ZINC03970653 -OEChem-08230709453D 64 67 0 0 0 0 0 0 0999 V2000 -5.7808 -5.6335 -2.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8357 -6.1947 -1.6600 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1630 -7.4342 -0.9509 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6321 -5.5531 -1.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3228 -4.3718 -2.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 -3.7368 -1.8544 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2306 -4.2736 -0.9255 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5448 -5.4667 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7330 -6.0904 -0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 -3.6173 -0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 -2.2881 -1.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4608 -1.6414 -0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4348 -2.3018 -0.5477 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5836 -0.3151 -1.0647 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7480 0.2387 -1.0254 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8631 1.5587 -1.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7504 2.3219 -1.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7623 3.1909 -2.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8869 3.2751 -3.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8685 4.1019 -4.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7415 4.8437 -4.9313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6131 4.7750 -4.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6084 3.9464 -3.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5354 3.8641 -2.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5703 3.0546 -1.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5210 2.2849 -0.6888 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4584 1.5057 0.4102 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7425 5.7207 -6.1237 N 0 3 0 0 0 0 0 0 0 0 0 0 0.6734 6.4303 -6.4201 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 5.7913 -6.8882 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.9279 -1.5629 -1.4914 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8293 -0.9009 -2.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1533 -1.0476 -3.3617 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9160 0.0032 -3.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9970 0.2541 -2.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0053 1.1032 -2.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9521 1.6975 -3.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8864 1.4487 -4.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8688 0.6058 -4.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5714 -6.0400 -3.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7981 -5.8940 -2.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6760 -4.5488 -2.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6879 -7.1958 -0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8000 -8.0555 -1.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2446 -7.9734 -0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0216 -3.9607 -2.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9015 -2.8233 -2.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8480 -5.8858 0.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9775 -7.0042 0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8185 -4.1580 -0.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7964 0.2231 -1.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8196 2.0365 -1.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7700 2.6984 -3.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7406 4.1668 -5.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2613 5.3588 -4.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4080 4.4490 -2.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4687 3.0209 -0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8043 1.8782 1.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7549 -1.5330 -0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0420 -0.2127 -1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8401 1.3014 -1.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7461 2.3582 -4.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8509 1.9157 -5.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0377 0.4121 -5.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 46 1 0 0 0 0 6 7 1 0 0 0 0 6 47 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 48 1 0 0 0 0 9 49 1 0 0 0 0 10 11 2 0 0 0 0 10 50 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 51 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 52 1 0 0 0 0 17 26 2 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 20 54 1 0 0 0 0 21 22 2 0 0 0 0 21 28 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 56 1 0 0 0 0 25 26 1 0 0 0 0 25 57 1 0 0 0 0 26 27 1 0 0 0 0 27 58 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 36 61 1 0 0 0 0 37 38 2 0 0 0 0 37 62 1 0 0 0 0 38 39 1 0 0 0 0 38 63 1 0 0 0 0 39 64 1 0 0 0 0 M CHG 2 28 1 30 -1 M END > ZINC03970653 $$$$ ZINC03970829 -OEChem-08230709453D 66 68 0 0 0 0 0 0 0999 V2000 -2.8781 8.2746 1.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7859 8.5138 2.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6697 7.3361 3.4538 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5166 7.2133 4.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8070 7.8454 5.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7540 6.3333 3.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6908 5.1852 3.9289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2130 4.1922 3.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0696 4.3378 2.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0062 5.4968 1.7462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0956 6.4823 2.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0360 3.2805 2.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 1.9986 2.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8067 0.9655 2.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8943 1.2669 1.9032 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5411 -0.3171 2.6771 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5528 -1.2828 2.5957 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2745 -2.5338 2.8045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8700 -2.9739 2.8777 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -2.2278 2.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4482 -2.6499 2.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7748 -3.8062 3.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2110 -4.5468 3.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5332 -4.1398 3.5783 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5013 -4.8689 4.1928 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 -1.9278 1.7112 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7734 -2.3511 1.9223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5513 1.6601 3.1308 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5010 1.1354 4.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5207 1.0162 5.0227 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7931 0.7050 4.9393 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9794 0.9443 4.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1835 0.5365 4.7766 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2200 -0.1006 6.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0504 -0.3371 6.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8364 0.0619 6.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6313 -0.2345 7.0574 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6189 7.4051 0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8289 8.0973 2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9645 9.1508 0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0451 9.3832 3.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8351 8.6910 2.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4630 7.7254 4.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7059 6.1594 4.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4372 7.7540 6.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8606 7.3332 6.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6178 8.8993 5.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3519 5.0737 4.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2619 3.3020 4.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6682 5.6154 0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0429 7.3746 1.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9467 3.5249 1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6495 -0.5715 2.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0723 -3.2517 2.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1192 -1.3259 1.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8042 -4.1285 3.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0503 -5.4450 4.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7243 -4.5574 5.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4547 -1.6417 1.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9173 -3.3383 1.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9767 -2.3963 2.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2680 1.8068 2.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9535 1.4446 3.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1012 0.7185 4.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1665 -0.4142 6.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0861 -0.8344 7.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 8 49 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 50 1 0 0 0 0 11 51 1 0 0 0 0 12 13 2 0 0 0 0 12 52 1 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 53 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 21 26 1 0 0 0 0 22 23 2 0 0 0 0 22 56 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 24 25 1 0 0 0 0 25 58 1 0 0 0 0 26 27 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 29 1 0 0 0 0 28 62 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 63 1 0 0 0 0 33 34 1 0 0 0 0 33 64 1 0 0 0 0 34 35 2 0 0 0 0 34 65 1 0 0 0 0 35 36 1 0 0 0 0 35 66 1 0 0 0 0 36 37 1 0 0 0 0 M END > ZINC03970829 $$$$ ZINC03971516 -OEChem-08230709453D 66 70 0 1 0 0 0 0 0999 V2000 -2.0643 -3.2331 8.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6684 -2.4909 6.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6704 -2.3183 5.9021 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0455 -1.6724 4.7667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1272 -1.4701 3.7467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5111 -0.8138 2.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8094 -0.3586 2.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7250 -0.5539 3.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3475 -1.2147 4.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2255 0.3572 1.1959 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4222 0.2428 0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3545 1.8281 1.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5609 2.4303 1.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5831 1.7384 0.8127 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5467 0.4656 0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4328 -0.3292 0.6564 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5160 -1.6211 0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5570 -2.3623 0.4248 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7995 -2.1165 -0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1398 -3.3650 -0.6157 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0929 -4.3412 -0.9417 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8896 -3.9149 -1.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9091 -4.8332 -1.8218 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1100 -6.1819 -1.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3052 -6.6147 -0.9859 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2920 -5.7010 -0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4970 -7.9366 -0.7306 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7448 -8.3094 -0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1388 -7.0824 -1.8611 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7903 -0.6319 -0.1417 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.7320 3.8941 1.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2649 2.5546 2.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3209 2.8286 1.3114 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2648 2.9477 3.3213 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2605 3.7989 3.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0112 3.7500 3.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9993 4.5958 3.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7267 5.4834 4.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5368 5.5306 5.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5309 4.6912 4.8221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7026 -4.2089 7.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2345 -2.6543 8.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8256 -3.3648 8.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0301 -1.5151 7.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4982 -3.0697 6.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1129 -1.8252 3.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7965 -0.6557 1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7371 -0.1932 3.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0642 -1.3710 5.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1806 -3.6396 -0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7304 -2.8665 -1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9814 -4.5033 -2.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2163 -6.0347 -0.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5601 -8.0177 -0.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7675 -9.3887 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8587 -7.8062 0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5098 -7.2381 -1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5381 4.4835 0.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7514 4.0757 1.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0305 4.1819 2.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9591 2.6370 3.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2258 3.0542 2.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9872 4.5612 3.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5024 6.1408 5.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7464 6.2249 6.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5175 4.7289 5.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 46 1 0 0 0 0 6 7 1 0 0 0 0 6 47 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 48 1 0 0 0 0 9 49 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 14 15 2 0 0 0 0 15 30 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 2 3 0 0 0 19 30 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 24 25 2 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 37 63 1 0 0 0 0 38 39 2 0 0 0 0 38 64 1 0 0 0 0 39 40 1 0 0 0 0 39 65 1 0 0 0 0 40 66 1 0 0 0 0 M END > ZINC03971516 $$$$ ZINC03971601 -OEChem-08230709453D 63 65 0 0 0 0 0 0 0999 V2000 -2.7987 7.9140 4.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6057 7.9510 5.9143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2848 6.5888 6.3474 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9362 6.0242 7.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1005 6.3417 8.7736 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 5.8305 5.6331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0840 4.5238 6.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8287 3.7709 5.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4798 4.3213 4.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2029 5.6381 3.8242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2848 6.3819 4.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4548 3.5215 3.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4051 2.1683 3.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4431 1.3705 2.8462 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3850 1.9233 2.3083 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3537 0.0258 2.8330 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3961 -0.7403 2.2951 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2713 -2.0291 2.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9735 -2.6671 2.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7857 -1.9565 2.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5745 -2.5596 2.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5304 -3.8672 3.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6986 -4.5809 3.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9236 -3.9924 2.9345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6403 -5.9779 3.6879 N 0 3 0 0 0 0 0 0 0 0 0 0 0.5729 -6.4648 4.0153 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6597 -6.6406 3.7600 O 0 5 0 0 0 0 0 0 0 0 0 0 1.3640 1.5318 4.1936 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6410 0.6882 5.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7889 0.5421 5.5806 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5497 -0.0592 5.8657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7795 0.1859 5.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7930 -0.5193 6.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4969 -1.4605 7.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1837 -1.7052 7.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8423 -1.0104 6.8462 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4905 -1.3180 7.2962 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0375 8.9275 4.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5484 7.3058 4.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6602 7.4823 5.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8561 8.5592 6.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7443 8.3827 5.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9298 6.4586 7.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0225 4.9435 7.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0141 7.4223 8.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5852 5.9216 9.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1068 5.9073 8.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5863 4.1002 6.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0428 2.7572 5.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7061 6.0681 2.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0677 7.3964 4.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2112 4.0120 2.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5676 -0.4116 3.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1187 -2.6334 1.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8158 -0.9364 1.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3436 -2.0098 2.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4224 -4.3321 3.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4428 1.7009 3.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0130 0.9230 4.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8210 -0.3335 5.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2953 -2.0062 7.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0402 -2.4407 8.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0718 -4.6947 3.1158 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 8 49 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 50 1 0 0 0 0 11 51 1 0 0 0 0 12 13 2 0 0 0 0 12 52 1 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 53 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 22 23 2 0 0 0 0 22 57 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 63 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 35 2 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 36 37 1 0 0 0 0 M CHG 3 25 1 27 -1 63 -1 M END > ZINC03971601 $$$$ ZINC03971945 -OEChem-08230709453D 60 63 0 0 0 0 0 0 0999 V2000 -4.6345 1.9862 1.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4545 2.4924 0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3066 1.6815 0.5623 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1635 1.9994 -0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1493 3.0688 -0.9844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0115 3.4013 -1.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1625 2.6655 -1.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1630 1.5849 -0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0101 1.2521 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0207 0.2028 0.9660 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3925 0.7996 -0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5520 1.3353 -0.6075 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6921 2.7293 -0.6072 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8621 3.2890 -0.9739 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7938 2.5857 -1.3041 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0129 4.7884 -0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6852 5.2267 -1.5097 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5852 6.9835 -1.4182 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5379 7.6870 -1.0494 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8089 8.9422 -1.0970 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0460 9.1200 -1.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5850 7.8699 -1.7121 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8848 7.5694 -2.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9734 7.8864 -1.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2527 7.5847 -1.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4503 6.9767 -2.9921 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3683 6.6649 -3.7947 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0864 6.9594 -3.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8477 6.6536 -3.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7327 10.4159 -1.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9297 10.4799 -2.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5628 11.6936 -2.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0196 12.8439 -2.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8362 12.7866 -1.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1902 11.5802 -1.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5101 2.6047 0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8518 0.9525 0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3823 2.0408 2.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2372 3.5261 0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7067 2.4378 -0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0472 3.6480 -1.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0149 4.2385 -2.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0644 2.9271 -2.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1326 0.4508 1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3288 -0.2215 -0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9472 3.2916 -0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2856 5.2269 -1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8421 5.1706 0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8199 8.3649 -0.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0997 7.8273 -1.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5258 6.1904 -4.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2417 6.7157 -4.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2500 7.4989 -4.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4802 6.4556 -2.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8234 5.7728 -4.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3573 9.5820 -2.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4866 11.7452 -3.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5213 13.7908 -2.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4175 13.6882 -0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2665 11.5369 -0.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 8 2 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 44 1 0 0 0 0 11 12 2 3 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 30 1 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 33 34 2 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 M END > ZINC03971945 $$$$ ZINC03972963 -OEChem-08230709453D 66 70 0 1 0 0 0 0 0999 V2000 -15.3816 -0.7738 7.6159 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2380 0.2823 7.1763 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.7636 1.0931 6.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5047 0.8752 5.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0178 1.7089 4.6551 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8038 2.7641 4.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0641 2.9741 4.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5465 2.1423 5.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.7837 2.3545 6.2386 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.8722 3.2282 7.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.8316 3.9977 4.2495 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.2743 4.8114 3.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6747 1.4791 4.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9902 0.5644 4.5050 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.2065 2.2837 3.1166 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0081 1.9538 2.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9045 2.7734 2.7647 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6827 2.4432 2.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5500 1.2941 1.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6554 0.4663 1.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8884 0.8013 1.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5192 -0.7601 0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3404 -1.2105 0.1364 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2317 -0.8464 0.9117 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9926 -1.2149 0.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8373 -1.8618 -0.4840 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8000 -0.8233 1.3643 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9451 -1.1558 2.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6244 0.7008 1.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4845 1.0378 2.1298 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3584 0.2969 1.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1646 0.7801 2.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0109 0.0353 2.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2537 0.5066 2.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3720 -0.2447 2.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3047 -1.4777 1.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1189 -1.9659 1.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0575 -1.2189 1.5443 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2985 -1.6912 1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4257 -0.9431 1.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6169 -1.4224 0.8258 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.4551 -0.3521 8.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8800 -1.3429 8.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1565 -1.4321 6.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8976 0.0618 6.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4283 3.4125 3.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.2751 2.8265 8.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.4966 4.2141 7.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.9124 3.3103 7.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3541 5.2734 3.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0559 4.1932 2.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.9877 5.5881 2.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0011 3.6721 3.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8284 3.0849 2.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5931 1.0370 1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7459 0.1632 1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4006 -1.2833 0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3558 -0.3292 1.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4656 1.0312 0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5137 1.1818 1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1240 1.7374 2.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3212 1.4604 3.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3256 0.1200 2.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2070 -2.0542 1.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0823 -2.9225 0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3621 -2.6447 0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 12 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 53 1 0 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 19 20 2 0 0 0 0 19 55 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 56 1 0 0 0 0 22 23 2 3 0 0 0 22 57 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 58 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 41 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 31 40 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 61 1 0 0 0 0 33 38 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 36 37 2 0 0 0 0 36 64 1 0 0 0 0 37 38 1 0 0 0 0 37 65 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 39 66 1 0 0 0 0 40 41 1 0 0 0 0 M END > ZINC03972963 $$$$ ZINC03972967 -OEChem-08230709453D 62 65 0 0 0 0 0 0 0999 V2000 6.9574 0.9172 -0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0890 0.0470 -0.3618 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9582 -1.1793 -0.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7676 -1.5341 -1.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6340 -2.7929 -2.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7007 -3.6928 -2.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8906 -3.3315 -1.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0213 -2.0761 -0.9079 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1908 -1.7251 -0.3076 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3231 -2.0284 1.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9316 -4.2061 -1.4643 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7281 -5.4774 -2.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3634 -3.1746 -2.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9689 -4.3935 -3.0712 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8169 -4.3607 -3.6395 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3997 -3.1192 -3.7457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3675 -2.3190 -3.2013 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3514 -0.9212 -3.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4501 -0.2982 -2.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4369 1.0791 -2.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3204 1.8375 -2.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2192 1.2198 -3.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2371 -0.1572 -3.8438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8784 -2.5845 -4.4558 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1758 -4.1827 -4.9337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1677 -3.9672 -5.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6070 -2.8435 -5.7078 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8811 -5.0230 -6.0208 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1300 -4.8227 -6.6231 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8691 -5.8418 -6.9391 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 -7.1914 -6.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7659 -7.3536 -5.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4282 -8.6194 -4.8684 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8049 -9.7305 -5.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5271 -9.5830 -6.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8794 -8.3190 -7.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5895 -8.1731 -8.3653 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1952 1.8596 0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7038 1.1070 -1.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1099 0.4488 0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9423 -0.8378 -1.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5985 -4.6688 -2.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2296 -3.1043 1.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2996 -1.6967 1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5410 -1.5155 1.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6338 -6.0766 -1.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9002 -5.9914 -1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4950 -5.3340 -3.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7596 -0.8900 -1.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7330 1.5646 -1.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3080 2.9143 -2.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9080 1.8147 -4.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9397 -0.6391 -4.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8440 -4.6771 -5.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0561 -4.8065 -4.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5298 -5.9215 -5.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7543 -5.7009 -7.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4666 -6.4893 -4.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8639 -8.7444 -3.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5324 -10.7181 -5.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8170 -10.4544 -7.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0457 -8.1587 -9.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 21 22 2 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 34 35 2 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 37 62 1 0 0 0 0 M END > ZINC03972967 $$$$ ZINC03973073 -OEChem-08230709453D 67 70 0 1 0 0 0 0 0999 V2000 5.2411 -0.9543 3.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0947 -0.0218 2.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1687 -0.7302 1.8798 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0844 -0.0414 1.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1457 -0.6714 0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0443 0.0234 0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1274 1.3637 0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8196 1.9933 1.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9182 1.2908 1.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3009 2.1129 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3192 3.4086 0.1248 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1166 4.1274 0.1232 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1270 5.4586 0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1776 6.0345 0.5236 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1666 6.2318 0.3315 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8137 5.8555 -0.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8636 6.0626 1.6829 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8209 7.9854 0.0462 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4658 8.6087 -0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5732 7.9124 0.0549 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5915 8.6860 -0.0719 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2009 9.9131 -0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8312 9.9089 -0.2745 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9807 11.0086 -0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9674 11.6808 -1.6741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1242 12.7597 -1.8555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3029 13.1780 -0.8247 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3181 12.5139 0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1547 11.4305 0.5732 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0910 11.1132 -0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3779 11.2802 -1.8941 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1887 12.3327 -2.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7192 13.2255 -1.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5244 14.2623 -1.8314 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7941 14.4184 -3.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2633 13.5345 -4.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4617 12.4924 -3.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6689 15.5540 -3.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8423 -1.8069 3.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7502 -1.3063 2.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9475 -0.4139 3.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4935 0.8308 2.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5857 0.3302 3.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2794 -1.7072 0.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6849 -0.4671 -0.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6912 3.0292 1.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6508 1.7767 2.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1453 1.5836 -0.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7234 3.6669 -0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0718 5.0065 1.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7993 6.6218 1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2165 6.4389 2.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6124 11.3577 -2.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1102 13.2803 -2.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3521 14.0248 -0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3244 12.8428 1.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1660 10.9120 1.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5881 12.0041 -0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0244 10.9661 0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0047 10.6597 -2.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5053 13.1067 -0.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9405 14.9543 -1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4757 13.6595 -5.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0477 11.8023 -4.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0505 16.4269 -3.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3912 15.7986 -2.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1977 15.2580 -4.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 47 1 0 0 0 0 10 11 2 3 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 49 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 19 23 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 30 1 0 0 0 0 23 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 28 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 61 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 35 36 2 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 36 63 1 0 0 0 0 37 64 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 M END > ZINC03973073 $$$$ ZINC03973140 -OEChem-08230709453D 60 63 0 0 0 0 0 0 0999 V2000 -14.9315 2.8069 1.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8390 2.1855 0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8369 3.1655 0.2294 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7869 2.7732 -0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7784 3.6745 -0.8486 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7116 3.2765 -1.6297 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6486 1.9743 -2.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6611 1.0745 -1.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7246 1.4719 -1.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5647 1.5693 -2.9004 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5990 1.1821 -4.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3683 0.8815 -4.5670 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5770 1.0558 -3.5697 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2527 1.4789 -2.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5928 1.8525 -0.9341 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8444 1.4857 -1.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0607 1.7406 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6286 2.1319 1.0346 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7291 1.5339 0.0561 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0006 1.7709 1.2291 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 1.5718 1.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0483 1.8211 2.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4285 1.6082 2.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1397 1.8438 3.6641 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4915 2.2907 4.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1262 2.5052 4.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6028 2.2787 3.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9436 2.4940 3.6217 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7960 1.1118 -5.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9793 1.7418 -4.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0914 1.6768 -5.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0388 0.9794 -6.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8706 0.3483 -7.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7497 0.4103 -6.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4947 3.1557 2.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3823 3.6482 0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6960 2.0595 1.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2759 1.8367 -0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3883 1.3442 1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8276 4.6876 -0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9266 3.9782 -1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6149 0.0627 -2.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5103 0.7707 -0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4669 2.1255 -2.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7358 0.4407 -1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2750 1.2211 -0.7420 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 1.9378 1.2592 1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2070 1.6793 3.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 2.4732 5.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3723 2.8543 5.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4687 1.7215 3.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0230 2.2825 -3.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0062 2.1678 -5.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9136 0.9278 -7.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8362 -0.1944 -8.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8383 -0.0824 -6.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 43 1 0 0 0 0 9 44 1 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 47 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 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 26 27 2 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 29 55 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 33 34 2 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 M END > ZINC03973140 $$$$ ZINC03973144 -OEChem-08230709453D 64 67 0 0 0 0 0 0 0999 V2000 -10.0648 8.0356 1.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5281 6.6123 1.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7838 6.2467 0.1101 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2348 5.0031 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4996 4.5838 -1.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9413 3.3210 -1.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1162 2.4708 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8571 2.8885 1.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4102 4.1536 1.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5491 1.1874 0.0451 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2161 -0.0178 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3041 -0.9624 0.0275 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1301 -0.4401 0.0244 N 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 -3.8736 2.0100 0.0313 S 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 -1.1873 1.6238 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2038 2.8368 0.0232 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 0.9658 0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1926 1.6828 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3252 1.0492 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3456 -0.4576 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5918 1.8036 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8121 1.1233 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9956 1.8309 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9784 3.2181 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7653 3.9031 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5748 3.2008 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7525 5.2630 -0.0149 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4733 5.8997 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1480 3.9107 -0.0455 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6814 -0.2113 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5308 0.8560 -0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8974 0.6673 -0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4269 -0.5734 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5907 -1.6341 0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2222 -1.4605 0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2310 8.7256 0.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7132 8.0808 0.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6325 8.3145 1.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3619 5.9223 1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8797 6.5671 2.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3635 5.2454 -1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3690 2.9947 -1.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9975 2.2256 1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9832 4.4801 2.0319 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 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3407 -0.8154 -1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2453 -0.8116 0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4656 -0.8358 0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8284 0.0435 -0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9382 1.3039 -0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6337 3.7307 -0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9106 5.6063 -0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9276 5.5967 0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 6.9815 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4777 4.1159 -0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1189 1.8261 -0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5555 1.4910 -0.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4976 -0.7147 0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0104 -2.6001 0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5706 -2.2894 0.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 49 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 35 36 2 0 0 0 0 35 62 1 0 0 0 0 36 37 1 0 0 0 0 36 63 1 0 0 0 0 37 64 1 0 0 0 0 M END > ZINC03973144 $$$$ ZINC03973277 -OEChem-08230709453D 64 67 0 0 0 0 0 0 0999 V2000 1.6929 4.6689 2.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4348 3.8505 2.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7215 4.4393 2.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8766 3.6958 2.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8787 2.3481 2.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7076 1.7592 2.9951 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4410 2.5138 3.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1142 1.5468 2.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1974 0.2364 2.3800 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4239 -0.1255 2.2538 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2015 0.9313 2.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3966 2.0336 2.2611 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7938 3.3790 2.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7262 4.1522 3.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1122 5.4775 3.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5779 6.0333 2.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6510 5.2594 1.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2599 3.9356 1.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9632 7.3367 2.1270 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8613 8.0743 3.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9543 0.9283 1.9934 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.2640 -0.8547 1.9624 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7423 -1.1052 1.8109 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5110 -0.1700 1.7317 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2104 -2.3682 1.7635 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5847 -2.6011 1.6227 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.0473 -3.8121 1.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4962 -4.0821 1.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1554 -4.9237 2.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1830 -4.7378 3.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3497 -5.7788 3.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4743 -7.0120 2.7751 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4416 -7.2047 1.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2840 -6.1674 1.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5604 -8.4149 1.1822 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5735 -8.5414 0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6508 -8.0351 3.1258 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7276 5.1208 3.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5617 4.0249 2.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6995 5.4530 2.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7196 5.4831 2.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7785 4.1565 1.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7016 0.7160 3.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3468 2.0603 3.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3679 3.7184 4.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0558 6.0803 4.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0137 5.6925 0.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3168 3.3331 0.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1996 9.0973 3.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4831 7.6042 4.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8235 8.0840 3.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7319 -1.3014 1.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9135 -1.3006 2.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5958 -3.1159 1.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6045 -4.2892 0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8383 -4.9430 1.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0938 -3.2092 1.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0838 -3.7788 3.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5985 -5.6338 4.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0372 -6.3168 0.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5486 -8.3397 0.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3841 -7.8276 -0.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5606 -9.5536 -0.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9909 -8.5848 3.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 19 20 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 32 33 2 0 0 0 0 32 37 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 37 64 1 0 0 0 0 M END > ZINC03973277 $$$$ ZINC03973316 -OEChem-08230709453D 61 64 0 0 0 0 0 0 0999 V2000 -9.7718 -5.0668 1.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6789 -3.8752 1.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1737 -2.7036 0.9353 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7852 -2.5467 0.8344 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2606 -1.3301 0.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9908 -0.3709 0.4515 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7670 -1.1614 0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3786 0.5745 0.1441 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6205 0.4856 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8869 -0.5934 0.2249 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6410 -0.3023 0.1069 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4999 0.9811 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7639 1.5280 -0.1593 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1023 2.8723 -0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7784 3.8324 0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1069 5.1558 0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7700 5.5245 -0.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0990 4.5644 -1.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7662 3.2415 -1.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0978 6.8269 -1.0183 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7284 7.7617 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2257 1.7034 -0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2208 2.9629 -0.9318 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0308 3.6359 -1.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1627 3.0604 -0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1629 1.8054 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0229 1.1260 0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3336 3.7273 -0.8676 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5239 3.0775 -0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1395 -4.0402 1.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6874 -5.2992 1.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0549 -5.4466 1.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8880 -4.3515 1.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3583 -3.1004 1.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9864 -2.9336 1.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4647 -1.7037 0.8856 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5004 -5.1714 2.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2887 -5.9668 1.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8702 -4.9241 0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2013 -3.3137 0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3895 -1.7814 -0.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2982 -1.4649 1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2662 3.5448 1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8516 5.9034 1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6151 4.8519 -2.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0226 2.4942 -2.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2094 7.4871 0.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6462 7.7494 0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0480 8.7618 -0.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1486 3.4111 -1.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0266 4.6120 -1.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0932 1.3613 0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0220 0.1501 0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3842 3.7164 -0.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4517 2.8886 0.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6437 2.1317 -0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0409 -6.1559 1.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4778 -6.4204 1.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9579 -4.4755 1.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0145 -2.2509 1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3595 -1.5005 -0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 2 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 40 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 41 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 36 61 1 0 0 0 0 M END > ZINC03973316 $$$$ ZINC03973358 -OEChem-08230709453D 65 68 0 0 0 0 0 0 0999 V2000 -10.7803 -5.6141 -0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4323 -4.9313 -0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6085 -3.5133 -0.4742 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4994 -2.7522 -0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2692 -3.3591 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1362 -2.5912 0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2203 -1.2148 0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4537 -0.5891 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6005 -1.3664 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8059 -0.7682 -0.4525 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5480 0.8817 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5119 1.6003 -0.3585 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3845 0.9955 -0.9294 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2686 1.7195 -1.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2404 2.8948 -0.8474 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0559 1.0689 -1.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7317 2.2922 -1.9223 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4757 1.2898 -2.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5729 0.0143 -2.9456 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5266 -0.4034 -3.4630 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3957 0.5791 -3.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7810 1.6956 -3.0032 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3286 2.9804 -2.8675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6726 3.7113 -3.9965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2074 4.9772 -3.8627 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4099 5.5150 -2.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0712 4.7829 -1.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5319 3.5187 -1.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9409 6.7596 -2.4686 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2662 7.4566 -3.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7730 0.5014 -4.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6855 1.5231 -3.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9710 1.4440 -4.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3556 0.3554 -5.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4492 -0.6599 -5.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1636 -0.5912 -4.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6220 0.2837 -5.5362 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5027 1.3622 -5.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4770 -5.3304 0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1783 -5.3025 -1.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6458 -6.6957 -0.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7356 -5.2151 -1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0343 -5.2429 0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1944 -4.4365 -0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1818 -3.0723 0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3331 -0.6205 0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9778 -0.5119 -1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4792 1.3616 0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4071 0.0557 -1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3125 0.6788 -2.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7197 0.2516 -1.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5184 3.2912 -4.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4715 5.5474 -4.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2291 5.2019 -0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2686 2.9487 -0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 6.8828 -4.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3655 7.5843 -4.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6802 8.4343 -3.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3860 2.3721 -3.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6787 2.2320 -4.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7521 -1.5047 -5.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4593 -1.3813 -5.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0922 2.2945 -5.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6088 1.4342 -4.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4790 1.1804 -5.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 8 2 0 0 0 0 7 46 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 47 1 0 0 0 0 11 12 2 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 49 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 31 1 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 35 2 0 0 0 0 34 37 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 38 63 1 0 0 0 0 38 64 1 0 0 0 0 38 65 1 0 0 0 0 M END > ZINC03973358 $$$$ ZINC03973532 -OEChem-08230709453D 61 64 0 0 0 0 0 0 0999 V2000 -0.0043 1.5793 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7437 1.8901 1.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0399 1.9588 1.2508 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7515 1.7439 0.0632 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0973 1.8152 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6926 2.0655 1.0888 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8628 1.5842 -1.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6365 1.7470 -0.8940 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.2700 1.4371 -2.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5649 1.1701 -3.5849 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3433 0.9973 -4.5925 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5951 1.1429 -4.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5886 1.4237 -2.8751 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.6997 1.6512 -2.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5805 0.6157 -1.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6715 0.8417 -0.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8932 2.1006 -0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0206 3.1353 -0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9247 2.9140 -1.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7860 1.0218 -5.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0091 1.5527 -4.6771 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1197 1.4388 -5.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0246 0.7977 -6.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8075 0.2653 -7.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6890 0.3812 -6.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7178 -0.3630 -8.3347 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4387 -0.8850 -8.7001 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1221 0.6883 -7.5085 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.3381 1.2562 -7.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0048 2.1161 2.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3997 2.0431 2.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0941 2.2561 3.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4145 2.5421 4.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0345 2.6171 4.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6786 2.4111 3.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0343 2.4897 3.6939 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1206 0.5005 -0.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9748 2.0578 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5734 1.9546 -0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2755 1.5439 -0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5592 2.3209 -1.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6518 0.5822 -1.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4103 -0.3667 -2.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3544 0.0354 -0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7494 2.2761 0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1963 4.1175 -0.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2433 3.7224 -1.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0856 2.0530 -3.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0653 1.8499 -5.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7434 -0.0266 -6.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7125 -0.0731 -8.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1219 -1.6208 -7.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5061 -1.3594 -9.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1327 1.0998 -7.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6091 0.7770 -6.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2000 2.3251 -6.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9335 1.8199 1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1726 2.1999 3.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9660 2.7079 5.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4885 2.8410 5.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4762 1.6502 3.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 2 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 40 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 41 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 17 18 2 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 36 61 1 0 0 0 0 M END > ZINC03973532 $$$$ ZINC03973555 -OEChem-08230709453D 65 68 0 0 0 0 0 0 0999 V2000 2.3373 -0.3246 -0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3043 1.1701 -0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1683 1.7809 -0.1653 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0272 1.0508 -0.1855 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2072 1.6858 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2338 2.8890 0.1116 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4935 0.9012 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8927 2.0285 0.1495 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.2259 0.8787 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1268 -0.4207 -0.0898 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2945 -0.9570 -0.0932 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2137 -0.0342 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5579 1.1715 0.1937 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1344 2.4340 0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7707 2.7289 1.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3332 3.9755 1.7819 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2730 4.9255 0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6446 4.6330 -0.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0752 3.3901 -0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6749 -0.2490 0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5471 0.8243 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9107 0.6221 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4185 -0.6464 0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5539 -1.7215 0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1860 -1.5268 0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0550 -2.9640 0.6492 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1105 -4.0200 0.8357 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7633 -0.8407 0.2725 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.5921 0.3055 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5623 1.9384 -0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7862 1.2825 -0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9618 2.0030 -0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9329 3.3791 -0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7163 4.0397 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5334 3.3250 -0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6921 5.3887 0.0769 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4097 6.0003 0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0947 4.0846 -0.2308 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2845 -0.5573 -1.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2639 -0.7229 -0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4875 -0.7748 0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0059 0.0887 -0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5858 0.3887 -1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4890 0.1673 0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8218 1.9858 2.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8241 4.2071 2.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7175 5.8981 0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5992 5.3770 -1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5842 3.1623 -1.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1543 1.8129 -0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5844 1.4533 -0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5144 -2.3605 0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4926 -4.1167 -0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4769 -3.7935 1.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6414 -4.9552 1.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3763 1.0506 0.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3922 0.7280 -0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6399 0.0122 0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8116 0.2114 -0.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9071 1.4950 -0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5893 3.8365 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5330 7.0758 0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8063 5.8065 -0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9117 5.5853 1.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3783 4.3985 -1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 2 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 17 18 2 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 33 34 2 0 0 0 0 33 38 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 38 65 1 0 0 0 0 M END > ZINC03973555 $$$$ ZINC03973739 -OEChem-08230709453D 61 64 0 0 0 0 0 0 0999 V2000 1.1237 6.0255 0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1724 5.2765 0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2880 5.9288 0.2114 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2876 7.3293 0.2471 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4464 8.0068 0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4897 7.4039 -0.0141 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4460 9.5133 0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1402 10.1221 -0.0227 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8519 11.8585 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6884 12.4495 0.2094 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8385 13.7256 0.2241 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1075 14.0308 0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7972 12.8438 -0.0375 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1782 12.6797 -0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7805 13.0776 -1.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1406 12.9098 -1.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9041 12.3567 -0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3079 11.9643 0.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9473 12.1243 0.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6858 15.3903 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0531 15.5746 0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5914 16.8442 0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7768 17.9400 -0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4119 17.7632 -0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8651 16.4938 -0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6161 18.8397 -0.4705 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2259 18.5848 -0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3120 19.1895 -0.0480 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7186 19.2986 0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1728 3.8021 0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0270 3.0970 0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0224 1.7180 0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1667 1.0298 0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3633 1.7215 0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3718 3.1056 0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5278 1.0395 -0.0696 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5581 6.2320 -0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9337 6.9651 1.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8169 5.4212 1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4533 7.8114 0.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0412 9.8524 1.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8301 9.8973 -0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1854 13.5137 -2.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6089 13.2147 -2.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9681 12.2306 -0.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9068 11.5326 1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4822 11.8173 1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6895 14.7231 0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6493 16.9853 0.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8060 16.3558 -0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8073 18.1016 0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1031 17.9319 -1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7069 19.5263 -0.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9594 18.9011 1.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0148 20.3463 0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2546 18.7316 -0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9574 3.6313 0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9503 1.1740 0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1638 -0.0498 0.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3026 3.6446 0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9733 0.8202 0.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 2 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 40 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 41 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 17 18 2 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 M END > ZINC03973739 $$$$ ZINC03973825 -OEChem-08230709453D 65 68 0 0 0 0 0 0 0999 V2000 -2.4307 -7.2079 -6.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7948 -5.8253 -6.9864 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4368 -4.7860 -6.2964 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7120 -4.9495 -5.1087 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3402 -3.8702 -4.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6333 -2.7572 -4.7756 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5605 -4.0460 -3.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2146 -2.4235 -2.3907 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6789 -2.9139 -0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9632 -4.1455 -0.5945 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6261 -4.1441 0.5062 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8125 -2.9111 0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2060 -2.0831 -0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1465 -0.6829 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0672 -0.0427 0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1226 1.3371 0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0291 2.0807 0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2394 1.4459 -0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3011 0.0664 -0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5338 -2.4909 2.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4057 -3.3760 2.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0828 -2.9788 3.9128 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8882 -1.7019 4.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0162 -0.8197 3.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3400 -1.2104 2.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8278 0.4278 4.3077 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9179 1.2814 3.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5515 -1.3155 5.5528 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9095 -1.5674 6.8043 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9356 -3.8391 4.5309 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0876 -5.1341 3.9462 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5575 -5.6533 -8.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9391 -6.7706 -8.9837 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6574 -6.6054 -10.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9914 -5.3300 -10.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6093 -4.2163 -9.8486 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8962 -4.3723 -8.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6943 -5.1716 -11.7370 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2222 -7.5902 -5.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3110 -7.8683 -7.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4958 -7.1653 -5.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4776 -5.8394 -4.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3787 -4.5557 -3.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1441 -4.6405 -2.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9671 -0.6229 0.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0671 1.8358 0.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9833 3.1595 0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1372 2.0293 -0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2467 -0.4289 -0.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5543 -4.3687 2.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6626 -0.5253 2.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2694 1.4307 2.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9302 0.8208 3.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8602 2.2436 4.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7414 -2.6384 6.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5438 -1.2115 7.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9536 -1.0444 6.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7938 -5.7185 4.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1224 -5.6404 3.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4624 -5.0313 2.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6753 -7.7623 -8.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9568 -7.4685 -10.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8718 -3.2266 -10.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5999 -3.5057 -8.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1420 -5.0836 -12.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 2 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 17 18 2 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 30 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 61 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 35 36 2 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 36 63 1 0 0 0 0 37 64 1 0 0 0 0 38 65 1 0 0 0 0 M END > ZINC03973825 $$$$ ZINC03973849 -OEChem-08230709453D 65 68 0 0 0 0 0 0 0999 V2000 -9.7718 -5.0679 1.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6788 -3.8762 1.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1737 -2.7045 0.9313 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7852 -2.5476 0.8308 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2606 -1.3308 0.5842 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9909 -0.3715 0.4492 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7670 -1.1620 0.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3786 0.5742 0.1429 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6205 0.4854 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8869 -0.5935 0.2244 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6409 -0.3022 0.1070 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4999 0.9812 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7639 1.5280 -0.1593 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1023 2.8723 -0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7786 3.8321 0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1064 5.1558 0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7697 5.5247 -0.8062 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0988 4.5649 -1.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7660 3.2420 -1.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0975 6.8272 -1.0169 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7280 7.7618 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2257 1.7035 -0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2208 2.9630 -0.9316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0308 3.6361 -1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1627 3.0605 -0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1628 1.8057 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0229 1.1262 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3336 3.7270 -0.8683 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5240 3.0771 -0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1400 -4.0414 1.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6856 -5.3020 1.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0526 -5.4543 1.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8889 -4.3581 1.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3519 -3.0982 1.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9823 -2.9367 1.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1750 -2.0261 1.0693 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.5561 -0.7645 0.8096 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2357 -4.5137 1.5738 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5006 -5.1731 2.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2886 -5.9677 1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8701 -4.9248 0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2013 -3.3146 0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3893 -1.7814 -0.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2984 -1.4660 1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2666 3.5443 1.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8506 5.9032 1.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6152 4.8526 -2.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0223 2.4949 -2.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2088 7.4869 0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6457 7.7493 0.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0476 8.7619 -0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1486 3.4113 -1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0267 4.6124 -1.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0932 1.3617 0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0220 0.1504 0.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4523 2.8886 0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6434 2.1311 -0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3844 3.7158 -0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0369 -6.1571 1.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4731 -6.4293 1.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5646 -1.9597 0.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8909 -0.5095 1.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9818 -0.8249 -0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3236 0.0032 0.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.5797 -4.4021 2.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 2 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 33 34 2 0 0 0 0 33 38 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 38 65 1 0 0 0 0 M END > ZINC03973849 $$$$ ZINC03973986 -OEChem-08230709453D 61 64 0 0 0 0 0 0 0999 V2000 2.3456 -0.4576 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3252 1.0492 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1926 1.6828 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 0.9658 0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1873 1.6238 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2038 2.8368 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 -5.1301 -0.4401 0.0244 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3041 -0.9624 0.0270 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2161 -0.0178 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5491 1.1874 0.0451 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1162 2.4708 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8572 2.8884 1.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4102 4.1535 1.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2347 5.0031 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4995 4.5839 -1.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9413 3.3211 -1.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7838 6.2467 0.1103 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5281 6.6122 1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6814 -0.2113 0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5307 0.8560 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8973 0.6674 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4269 -0.5734 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5909 -1.6341 0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2223 -1.4605 0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5918 1.8036 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8121 1.1233 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9956 1.8309 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9784 3.2181 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7653 3.9031 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5748 3.2008 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7525 5.2630 -0.0149 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4733 5.8997 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1480 3.9107 -0.0455 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3407 -0.8154 -1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2453 -0.8116 0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4656 -0.8358 0.4974 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 -7.9976 2.2255 1.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9833 4.4800 2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3635 5.2455 -1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3689 2.9948 -1.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3619 5.9222 1.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8798 6.5669 2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9105 7.6262 1.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1187 1.8261 -0.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5554 1.4913 -0.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4976 -0.7147 0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0107 -2.6001 0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5708 -2.2894 0.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8284 0.0435 -0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9382 1.3039 -0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6337 3.7307 -0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9276 5.5967 0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 6.9815 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9106 5.6063 -0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4777 4.1159 -0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 2 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 40 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 41 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 25 26 2 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 31 32 2 0 0 0 0 31 36 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 M END > ZINC03973986 $$$$ ZINC03973991 -OEChem-08230709453D 62 65 0 0 0 0 0 0 0999 V2000 2.2965 -0.4023 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2939 1.1021 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1695 1.7459 -0.1170 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0420 1.0422 -0.1164 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2095 1.7104 -0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2116 2.9215 -0.2692 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5124 0.9531 -0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8891 2.1220 -0.3245 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.2464 0.9984 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1737 -0.3118 -0.2321 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3529 -0.8219 -0.2475 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2530 0.1299 -0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5725 1.3270 -0.3747 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1243 2.6141 -0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9061 3.1070 0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4441 4.3759 0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2126 5.1538 -0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4365 4.6593 -1.6754 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8933 3.3927 -1.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7468 6.4011 -0.7228 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5354 6.8462 0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7196 -0.0490 -0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5425 1.0053 -0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9102 0.8301 -0.8259 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4672 -0.3839 -0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6576 -1.4313 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -1.2712 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5687 1.8427 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7804 1.1520 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9698 1.8480 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9649 3.2346 -0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7628 3.9257 -0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5688 3.2377 -0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1398 3.9171 -0.0452 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4152 4.6576 1.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6856 4.6138 2.0026 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6343 5.5433 1.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3310 -0.8243 -0.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1697 -0.7323 0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3907 -0.7387 0.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0403 0.0738 -0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5354 0.2760 -1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6026 0.3785 0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0900 2.4998 1.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0489 4.7610 1.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2568 5.2651 -2.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2891 3.0078 -2.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9001 7.8544 0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3822 6.1736 0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9253 6.8501 1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1092 1.9547 -1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5477 1.6437 -1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5388 -0.5146 -0.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0988 -2.3763 0.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6572 -2.0897 0.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7850 0.0740 0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9070 1.3147 0.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7638 5.0039 -0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6345 3.7759 -0.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5651 6.2736 0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6916 6.0626 2.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5279 4.9344 0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 2 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 60 1 0 0 0 0 37 61 1 0 0 0 0 37 62 1 0 0 0 0 M END > ZINC03973991 $$$$ ZINC03974119 -OEChem-08230709453D 63 66 0 0 0 0 0 0 0999 V2000 -0.7366 -10.4402 0.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7546 -8.9221 1.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2006 -8.2914 -0.0372 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1425 -6.9331 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3839 -6.2568 -1.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4440 -4.8774 -1.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0230 -4.1671 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5448 -4.8447 1.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6092 -6.2239 1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0377 -2.7662 -0.0122 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1362 -2.1432 0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0806 -2.7763 0.9096 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1468 -0.6745 0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2311 0.0598 0.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1891 1.4261 0.8972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0799 2.0881 0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0037 1.3935 -0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0158 -0.0044 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0247 -0.7286 -0.5217 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0136 -2.0385 -0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4180 -2.9025 -1.1182 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4566 -1.5033 -1.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7510 -2.0161 -2.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9517 -3.2103 -2.2573 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6857 -1.1480 -2.6195 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8891 -1.6247 -3.1556 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7892 -0.7887 -3.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5399 0.6948 -3.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0555 -1.2903 -4.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0257 -0.3919 -4.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2094 -0.8632 -5.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4402 -2.2286 -5.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4774 -3.1303 -4.7532 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2861 -2.6655 -4.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7074 -4.4681 -4.8371 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6768 -5.3348 -4.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6085 -2.6878 -5.7228 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3283 -10.7043 0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2907 -10.7767 0.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1592 -10.9213 1.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1629 -8.6580 1.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7819 -8.5856 1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7471 -6.8095 -1.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8544 -4.3511 -1.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9041 -4.2928 1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0189 -6.7509 1.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0975 -0.4469 1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0280 1.9968 1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0678 3.1678 0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8503 1.9216 -0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6673 -0.8845 -0.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9350 -0.9087 -2.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5252 -0.1931 -2.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0570 1.0385 -4.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4889 1.2156 -3.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8935 0.9033 -2.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8487 0.6715 -4.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9586 -0.1677 -5.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5370 -3.3635 -3.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7622 -5.1588 -4.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4945 -5.1345 -3.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9875 -6.3721 -4.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5827 -2.8326 -6.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 10 20 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 16 17 2 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 33 2 0 0 0 0 32 37 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 37 63 1 0 0 0 0 M END > ZINC03974119 $$$$ ZINC03974136 -OEChem-08230709453D 59 62 0 0 0 0 0 0 0999 V2000 -12.8524 3.1836 3.5881 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9308 2.5336 2.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8099 3.3916 1.4178 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0200 2.9593 0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8587 3.7432 -0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0566 3.3046 -1.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4113 2.0788 -1.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5776 1.2921 -0.5431 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3758 1.7341 0.4933 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5966 1.6329 -2.7255 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.1329 0.8958 -3.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3159 0.6088 -3.7345 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2340 0.4547 -4.8004 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6895 -0.3080 -5.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8101 -0.6922 -6.8494 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4708 -0.3306 -6.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9974 0.4158 -5.7375 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8714 0.8242 -4.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4475 1.5666 -3.6832 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2653 1.9453 -2.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6213 2.9078 -1.4041 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8856 3.0145 -1.9061 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1169 3.8174 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6866 4.2728 0.0809 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7964 4.0296 -1.0555 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0818 4.7760 -0.1095 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8101 4.9804 -0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1024 4.4147 -1.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0583 5.7656 0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3102 5.9878 0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0077 6.7238 1.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3571 7.2438 2.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0033 7.0309 2.7751 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7138 6.2983 1.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0451 6.0930 2.0154 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4327 4.1405 3.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8364 3.3441 3.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9446 2.5291 4.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3505 1.5767 2.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9467 2.3731 2.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3610 4.6965 -0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9314 3.9148 -2.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0795 0.3366 -0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5020 1.1241 1.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7293 -0.5935 -5.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1610 -1.2829 -7.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7935 -0.6445 -7.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9534 0.6889 -5.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8181 3.5011 -2.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4639 2.0115 -1.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3409 3.6655 -1.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2727 3.4183 -1.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7315 5.0630 -1.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7995 4.3537 -2.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8214 5.5837 -0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0658 6.8956 1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9107 7.8194 3.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4972 7.4400 3.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2582 5.2949 2.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 43 1 0 0 0 0 9 44 1 0 0 0 0 10 20 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 16 17 2 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 32 33 2 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 35 59 1 0 0 0 0 M END > ZINC03974136 $$$$ ZINC03974161 -OEChem-08230709453D 66 69 0 0 0 0 0 0 0999 V2000 0.6293 2.0671 -3.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8765 2.2975 -2.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1427 1.5897 -1.3479 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0896 0.2072 -0.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7724 0.2027 0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3315 2.2338 -1.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5472 3.5494 -1.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7185 4.1919 -1.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6949 3.5223 -0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4765 2.1966 0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2986 1.5586 -0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4208 1.5395 0.7939 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9486 4.2066 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9706 5.4990 0.1517 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7713 6.2233 0.1510 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7979 7.5708 0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8603 8.1566 0.1654 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5079 8.3499 0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8736 10.1225 0.1683 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2360 10.7728 0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1197 10.0767 0.1571 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8939 10.8664 0.1576 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4899 12.1159 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8883 12.0949 0.1657 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7526 13.1985 0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7801 14.0628 -0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6370 15.1461 -0.9151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4590 15.3763 0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4294 14.5207 1.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5787 13.4325 1.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3886 16.5624 0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3500 13.3171 0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8256 14.5771 0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6657 15.6705 0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9433 15.5425 0.1747 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4769 14.3751 -0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7113 13.2285 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3876 2.5937 -4.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6825 1.0002 -3.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 2.4433 -3.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8233 3.3644 -1.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8640 1.9214 -1.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8636 -0.3172 -0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7291 -0.2939 -1.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7256 0.7270 0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1328 0.7038 1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9452 -0.8259 0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7935 4.0678 -1.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8827 5.2126 -1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1292 0.5364 0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0191 0.9995 0.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8496 3.6334 0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9219 5.7550 0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9278 8.0931 1.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9346 8.1026 -0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1351 13.8860 -1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6620 15.8163 -1.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0723 14.7032 2.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5561 12.7645 2.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8787 17.4229 0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6856 16.7933 -0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2739 16.3290 0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2201 14.6901 0.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2717 16.6458 0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5277 14.3171 -0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1547 12.2765 -0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 8 49 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 50 1 0 0 0 0 12 51 1 0 0 0 0 13 14 2 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 53 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 20 1 0 0 0 0 20 24 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 32 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 63 1 0 0 0 0 34 35 1 0 0 0 0 34 64 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 M END > ZINC03974161 $$$$ ZINC03974195 -OEChem-08230709453D 66 69 0 1 0 0 0 0 0999 V2000 -2.2187 15.1806 4.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7680 13.9425 4.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9448 14.0087 3.5871 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4486 12.8730 2.9811 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7753 11.6713 3.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 11.6041 3.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0949 12.7407 4.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4175 10.2238 2.3241 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.8141 10.4330 2.1667 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8890 9.1143 3.0375 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7743 10.1560 0.7996 N 0 0 3 0 0 0 0 0 0 0 0 0 -4.4704 10.7978 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3298 9.7814 -1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8113 9.0496 -2.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5979 8.1135 -2.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9064 7.9169 -2.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4267 8.6527 -1.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6383 9.5848 -0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5750 9.4908 0.5809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3767 10.1940 0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1865 9.5308 0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1751 8.1617 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3522 7.4464 0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5669 8.1041 0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8305 7.3458 0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8849 7.9213 0.5542 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8178 6.0147 0.1529 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0191 5.2938 0.1540 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9986 3.9975 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8189 3.2510 0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8637 3.8844 1.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7701 3.1919 1.7854 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6051 1.8496 1.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5570 1.2176 0.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6535 1.9082 0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4235 1.1019 1.8997 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4062 1.6523 2.5960 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2671 -0.1931 1.5615 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9161 -0.8676 2.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6206 15.2622 5.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1316 15.1161 5.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5067 16.0589 4.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4707 14.9477 3.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3682 12.9247 2.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0772 10.6643 3.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1753 12.6890 4.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0984 11.6046 0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7389 11.2037 -1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7903 9.2064 -2.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1914 7.5384 -3.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5222 7.1882 -2.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4490 8.4991 -0.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0448 10.1596 0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3768 11.2609 0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7423 10.0819 0.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7622 7.6524 -0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3370 6.3791 -0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9769 5.5557 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8466 3.4668 -0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9913 4.9210 1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0329 3.6808 2.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4270 0.1822 0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3906 1.4190 -0.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9193 -1.9016 1.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8078 -0.3594 1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9095 -0.8483 3.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 46 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 16 17 2 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 21 55 1 0 0 0 0 22 23 2 0 0 0 0 22 56 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 28 29 2 3 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 33 34 2 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 64 1 0 0 0 0 39 65 1 0 0 0 0 39 66 1 0 0 0 0 M END > ZINC03974195 $$$$ ZINC03975860 -OEChem-08230709453D 66 70 0 1 0 0 0 0 0999 V2000 8.1586 1.0058 -9.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2023 0.4163 -8.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0390 1.2404 -8.1478 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0818 0.8542 -7.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2600 -0.2889 -6.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2722 -0.6832 -5.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1069 0.0815 -5.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9407 1.2231 -6.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9212 1.6130 -7.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7488 2.7371 -7.8588 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4551 -1.8973 -4.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0804 -1.9096 -3.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6418 -0.7989 -2.6309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5699 0.3362 -3.0644 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3222 -1.0732 -1.3595 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4205 -2.3736 -0.9201 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1356 -2.7587 0.2978 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7163 -1.9549 1.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5516 -0.6186 1.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8584 -0.0890 -0.3417 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9570 0.3895 -0.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9195 0.9725 -0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2489 0.6096 -0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2247 1.5810 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8736 2.9173 0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5409 3.2839 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5634 2.3070 -0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1936 4.5977 -0.0699 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2524 5.5483 0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1086 0.2405 2.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9600 0.6482 2.0609 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9544 0.6126 3.0437 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4779 1.3388 4.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1846 1.1323 4.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7186 1.8478 5.6875 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5345 2.7766 6.3071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8208 2.9884 5.8458 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2948 2.2725 4.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4206 -2.5221 2.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9884 -3.2800 -2.3456 S 0 0 0 0 0 0 0 0 0 0 0 0 8.4501 2.0112 -8.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0459 0.3772 -9.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6610 1.0489 -10.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6999 0.3732 -7.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9108 -0.5891 -8.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1587 -0.8772 -6.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3407 -0.2218 -4.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0437 1.8144 -6.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3069 2.5850 -8.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8876 -2.7807 -5.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5253 -0.4344 -0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2623 1.2951 0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6363 3.6758 0.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5250 2.5898 -0.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7751 5.3814 1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9507 5.4318 -0.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8389 6.5568 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8937 0.3766 2.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5454 0.4102 4.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2855 1.6847 6.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1662 3.3381 7.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4554 3.7148 6.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2993 2.4386 4.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6078 -3.5959 2.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0635 -2.0443 3.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3766 -2.3364 2.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 46 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 10 49 1 0 0 0 0 11 12 2 0 0 0 0 11 50 1 0 0 0 0 12 40 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 20 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 40 1 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 30 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 36 37 2 0 0 0 0 36 61 1 0 0 0 0 37 38 1 0 0 0 0 37 62 1 0 0 0 0 38 63 1 0 0 0 0 39 64 1 0 0 0 0 39 65 1 0 0 0 0 39 66 1 0 0 0 0 M END > ZINC03975860 $$$$ ZINC03975863 -OEChem-08230709453D 66 70 0 1 0 0 0 0 0999 V2000 7.0677 11.9740 8.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5790 11.0349 7.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5968 10.0762 7.0297 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3209 9.1605 6.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1012 9.1860 5.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8207 8.2414 4.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7771 7.2728 4.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9934 7.2593 4.7382 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2701 8.1966 5.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4692 8.1741 6.3628 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5260 8.2627 3.7294 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3760 7.6084 2.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1550 7.3491 1.7732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0698 7.7380 2.1639 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2720 6.6716 0.6238 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5222 6.2542 0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7571 5.5870 -0.8730 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8299 5.2243 -1.7515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5175 5.5413 -1.5471 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1579 6.3125 -0.2980 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6660 7.2358 -0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1583 5.4955 0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5778 4.3898 1.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6631 3.6380 1.9098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6729 3.9903 1.9091 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0961 5.0992 1.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1770 5.8488 0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4097 5.4478 1.1891 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3000 4.6271 1.9479 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5286 5.1615 -2.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8475 6.0113 -3.0200 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3344 3.8579 -2.7545 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4522 3.4868 -3.7739 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7029 4.2251 -3.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5697 3.8587 -5.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2941 2.7519 -5.7904 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1477 2.0116 -5.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7260 2.3757 -4.5611 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2294 4.4565 -2.9852 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6090 6.8288 1.5183 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2913 12.7053 8.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2925 11.3953 9.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9675 12.4906 8.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3542 11.6136 6.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6792 10.5183 7.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3653 9.9322 5.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5630 6.5398 3.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7322 6.5152 4.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4814 7.6237 7.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6928 8.7986 4.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6216 4.1128 1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9931 2.7745 2.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3871 3.4025 2.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5049 6.7098 -0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9970 4.6338 2.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3149 5.0149 1.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2671 3.6064 1.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8066 3.1771 -2.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9209 5.0870 -3.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4659 4.4347 -5.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9759 2.4648 -6.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0644 1.1475 -6.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6209 1.7969 -4.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4158 5.1533 -3.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1353 3.8859 -2.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4261 3.7749 -3.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 46 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 10 49 1 0 0 0 0 11 12 2 0 0 0 0 11 50 1 0 0 0 0 12 40 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 20 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 40 1 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 30 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 36 37 2 0 0 0 0 36 61 1 0 0 0 0 37 38 1 0 0 0 0 37 62 1 0 0 0 0 38 63 1 0 0 0 0 39 64 1 0 0 0 0 39 65 1 0 0 0 0 39 66 1 0 0 0 0 M END > ZINC03975863 $$$$ ZINC03975870 -OEChem-08230709453D 66 70 0 1 0 0 0 0 0999 V2000 -0.7617 0.6671 -2.9319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7576 0.8456 -2.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1277 1.9104 -3.7833 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4528 2.2012 -3.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3715 1.4788 -3.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7353 1.7812 -3.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1593 2.8147 -4.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2353 3.5296 -4.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8838 3.2249 -4.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9781 3.9298 -5.4468 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7175 1.0170 -2.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7910 1.6466 -1.9176 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0914 3.0829 -1.8412 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3275 3.9088 -2.3057 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2314 3.4560 -1.2454 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0601 2.4819 -0.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1965 2.7275 -0.1362 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7012 3.9392 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0328 5.0498 -0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7102 4.8561 -1.0706 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7882 5.3095 -2.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6590 5.6126 -0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1027 5.0571 0.8376 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1389 5.7489 1.5472 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7282 6.9972 1.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2843 7.5564 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2560 6.8626 -0.7276 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8825 8.7843 -0.4421 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8831 9.4432 0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5605 6.3373 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0239 6.9643 -1.0948 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5536 6.8775 1.0768 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9542 8.2043 1.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6958 9.1526 0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0881 10.4634 0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7468 10.8299 1.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0107 9.8871 2.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6164 8.5757 2.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0235 4.0900 0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2160 0.9534 -1.0939 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0818 0.4293 -3.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0440 -0.1451 -2.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2418 1.5900 -2.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2376 -0.0773 -3.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0776 1.0835 -1.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0392 0.6826 -2.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2101 3.0508 -4.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5632 4.3264 -5.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6353 4.7131 -4.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5865 -0.0458 -2.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4221 4.0812 1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7062 5.3131 2.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9747 7.5370 1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6940 7.2980 -1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2521 9.5883 1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6541 10.4114 -0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9806 8.8324 0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2708 6.3458 1.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1850 8.8661 -0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8839 11.2020 -0.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0562 11.8548 1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5260 10.1765 3.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8225 7.8400 3.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8498 4.2727 1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6063 3.1768 0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5709 4.9296 0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 46 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 10 49 1 0 0 0 0 11 12 2 0 0 0 0 11 50 1 0 0 0 0 12 40 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 20 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 40 1 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 30 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 36 37 2 0 0 0 0 36 61 1 0 0 0 0 37 38 1 0 0 0 0 37 62 1 0 0 0 0 38 63 1 0 0 0 0 39 64 1 0 0 0 0 39 65 1 0 0 0 0 39 66 1 0 0 0 0 M END > ZINC03975870 $$$$ ZINC03977055 -OEChem-08230709453D 70 74 0 0 0 0 0 0 0999 V2000 -9.8832 4.3448 0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3390 4.8208 1.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1601 5.5423 1.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5257 5.7882 0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0728 5.3171 -0.8182 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2487 4.5907 -0.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2407 6.5751 0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1000 5.6529 0.4125 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9235 4.9240 -0.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4496 5.8763 -1.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3685 6.5734 -2.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9337 7.4509 -3.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5800 7.6231 -3.8768 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6612 6.9217 -3.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0959 6.0485 -2.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9491 6.3211 0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7692 5.5979 1.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6081 6.3303 1.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5731 5.7525 1.7139 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6691 7.6794 1.4539 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5573 8.3909 1.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5842 9.7425 1.8285 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7642 10.4300 1.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8819 9.7266 1.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8345 8.3218 1.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9340 7.6440 0.8079 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7523 4.1931 1.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6374 3.4656 1.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4781 4.1392 2.7616 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1449 4.6736 3.5100 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7113 2.0076 1.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9967 1.4350 0.8784 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5704 1.3014 2.4418 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6441 -0.1552 2.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6000 -0.5121 1.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6771 -2.0334 1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1904 -2.6436 2.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2345 -2.2868 3.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1575 -0.7655 3.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8038 3.7805 0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8347 4.6287 2.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7350 5.9141 2.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5795 5.5130 -1.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6737 4.2186 -1.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2151 7.2585 1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1834 7.1451 -0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1848 4.1342 -0.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8742 4.4842 -1.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4261 6.4356 -2.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6516 7.9992 -4.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2404 8.3059 -4.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6036 7.0562 -3.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3780 5.5005 -1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3565 7.8690 2.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3048 10.2928 2.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7886 11.5093 1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7972 10.2453 0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0510 3.6795 0.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1369 1.7573 3.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6524 -0.5501 2.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5918 -0.1172 1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2343 -0.0773 0.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6853 -2.4282 0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3581 -2.2876 0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2453 -3.7274 2.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1822 -2.2488 2.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2427 -2.6816 3.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6002 -2.7215 4.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4765 -0.5113 4.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1492 -0.3706 3.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 2 3 2 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 42 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 43 1 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 49 1 0 0 0 0 12 13 1 0 0 0 0 12 50 1 0 0 0 0 13 14 2 0 0 0 0 13 51 1 0 0 0 0 14 15 1 0 0 0 0 14 52 1 0 0 0 0 15 53 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 27 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 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 54 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 23 24 2 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 25 26 2 0 0 0 0 27 28 2 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 31 1 0 0 0 0 29 30 3 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 34 39 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 36 37 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 37 38 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 38 39 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 39 69 1 0 0 0 0 39 70 1 0 0 0 0 M END > ZINC03977055 $$$$ ZINC03977088 -OEChem-08230709453D 62 65 0 1 0 0 0 0 0999 V2000 12.8190 -1.2808 3.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5720 -1.7881 3.7997 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4436 -1.3077 3.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1996 -1.7578 3.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0531 -1.2703 3.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1458 -0.3298 2.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3914 0.1160 1.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5368 -0.3681 2.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9830 0.1648 1.4119 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8577 0.3169 2.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8732 0.1048 3.3322 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5802 0.7500 1.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2588 0.8625 2.6981 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9232 1.3725 1.6683 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7020 1.5784 2.2216 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4909 2.0387 1.4341 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6167 3.1134 1.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2994 1.7290 -0.0542 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0164 2.2982 -0.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1135 2.1309 -0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3581 2.9754 -1.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1442 1.5529 0.3195 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4936 0.2546 -0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4198 -0.5141 -0.1115 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6814 -0.2048 -0.7220 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7964 -1.6363 -0.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1899 -1.9636 -1.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1785 -2.2606 -0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4580 -2.5557 -0.9194 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7463 -2.5644 -2.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7564 -2.2728 -3.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4783 -1.9723 -2.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7233 1.3312 1.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8585 1.9243 2.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7459 0.8913 2.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0970 -0.2709 2.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8723 0.0016 2.0538 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5423 1.3451 3.6254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4158 1.1602 4.7391 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9206 -1.5096 2.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8512 -0.2009 3.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6363 -1.7453 3.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1276 -2.4894 4.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0846 -1.6203 3.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4643 0.8444 0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5057 -0.0184 1.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9878 0.3980 0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3052 0.0211 0.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7269 1.7247 1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5400 3.4025 -1.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3764 3.2394 -1.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1973 2.3734 2.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 -1.9502 -1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5963 -2.1605 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9521 -2.2583 0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2316 -2.7831 -0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7451 -2.7985 -2.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9817 -2.2796 -4.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7048 -1.7446 -3.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0552 2.9858 2.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7507 1.0124 3.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4934 -1.2561 2.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 9 47 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 14 1 0 0 0 0 14 22 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 15 52 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 33 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 50 1 0 0 0 0 21 51 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 26 27 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 30 31 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 33 37 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 36 2 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 38 39 3 0 0 0 0 M END > ZINC03977088 $$$$ ZINC03977124 -OEChem-08230709453D 66 70 0 1 0 0 0 0 0999 V2000 8.5281 -9.4359 -2.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4311 -9.4584 -0.6805 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0784 -8.2970 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8311 -7.1610 -0.8209 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4730 -5.9811 -0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3659 -5.9298 1.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6061 -7.0609 1.9392 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9654 -8.2468 1.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2067 -9.3592 2.0630 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2049 -4.7464 -1.0173 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3376 -4.9797 -2.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1912 -3.6477 -0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6259 -4.2170 0.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4762 -3.4469 0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8063 -4.2306 1.0155 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3428 -2.2496 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4625 -0.9984 -0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3767 -1.5445 -1.9148 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6835 -2.3349 -1.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3783 -1.9733 -0.7737 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4428 -2.9821 -0.6854 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7935 -4.2888 -0.7821 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7684 -5.2804 -0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9552 -6.0671 -0.5516 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7488 -2.5634 -0.4410 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8753 -0.7586 -0.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5059 -0.1645 -0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5357 -0.8887 -0.1084 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3593 1.1713 -0.0803 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1052 1.7169 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0688 1.6280 -0.6999 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1654 2.1713 -0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3731 2.7941 0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3432 2.8842 1.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8950 2.3475 1.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4609 2.0135 -0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5027 2.0193 0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5908 2.8467 0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6377 3.6777 -0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5992 3.6785 -1.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5112 2.8489 -1.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8164 -10.4234 -2.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5628 -9.1614 -2.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2790 -8.7056 -2.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9177 -7.1975 -1.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0899 -5.0051 1.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5178 -7.0192 3.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1284 -9.4551 2.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7104 -2.3414 -1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1653 -2.1865 0.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0206 -0.1291 -0.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1677 -0.8498 0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0244 -1.5967 -2.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4102 -1.0388 -1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2897 -0.3967 -1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5277 -0.4631 0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2293 1.1384 -1.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9706 2.1061 -1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3404 3.2145 1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5073 3.3751 2.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6990 2.4186 2.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4642 1.3743 1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4037 2.8479 1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4874 4.3274 -0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6388 4.3287 -2.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7003 2.8502 -2.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 9 48 1 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 10 12 1 0 0 0 0 12 14 1 0 0 0 0 12 19 2 0 0 0 0 13 22 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 3 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 36 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 62 1 0 0 0 0 38 39 1 0 0 0 0 38 63 1 0 0 0 0 39 40 2 0 0 0 0 39 64 1 0 0 0 0 40 41 1 0 0 0 0 40 65 1 0 0 0 0 41 66 1 0 0 0 0 M END > ZINC03977124 $$$$ ZINC03977124 -OEChem-08230709453D 66 70 0 1 0 0 0 0 0999 V2000 8.5281 -9.4359 -2.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4311 -9.4584 -0.6804 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0784 -8.2970 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8311 -7.1610 -0.8209 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4730 -5.9811 -0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3659 -5.9298 1.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6061 -7.0609 1.9392 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9654 -8.2468 1.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2067 -9.3592 2.0631 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2049 -4.7464 -1.0173 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3376 -4.9797 -2.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1912 -3.6477 -0.6002 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2441 -3.6085 0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5516 -3.9639 -1.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3063 -4.6886 -0.5597 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9633 -3.3574 -2.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7749 -1.8391 -2.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3767 -1.5445 -1.9148 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6835 -2.3349 -1.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3783 -1.9733 -0.7737 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4428 -2.9821 -0.6855 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7935 -4.2888 -0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7684 -5.2804 -0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9552 -6.0671 -0.5517 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7488 -2.5634 -0.4411 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8753 -0.7586 -0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5059 -0.1646 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5357 -0.8888 -0.1085 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3592 1.1712 -0.0804 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1051 1.7168 0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0688 1.6279 -0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1655 2.1712 -0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3732 2.7940 0.8148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3433 2.8841 1.7332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8949 2.3474 1.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4608 2.0135 -0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5026 2.0193 0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5907 2.8467 0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6376 3.6777 -0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5992 3.6785 -1.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5112 2.8489 -1.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8164 -10.4234 -2.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5628 -9.1614 -2.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2790 -8.7056 -2.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9177 -7.1975 -1.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0899 -5.0051 1.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5178 -7.0192 3.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1284 -9.4551 2.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3921 -3.7316 -3.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0093 -3.5867 -2.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9397 -1.3815 -3.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4883 -1.4335 -1.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9176 -0.6232 -2.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4102 -1.0388 -1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2897 -0.3967 -1.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5276 -0.4631 0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2293 1.1383 -1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9706 2.1060 -1.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3405 3.2144 1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5074 3.3750 2.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6989 2.4185 2.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 1.3742 1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4036 2.8479 1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4873 4.3274 -0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6388 4.3287 -2.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7003 2.8502 -2.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 9 48 1 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 25 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 3 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 36 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 62 1 0 0 0 0 38 39 1 0 0 0 0 38 63 1 0 0 0 0 39 40 2 0 0 0 0 39 64 1 0 0 0 0 40 41 1 0 0 0 0 40 65 1 0 0 0 0 41 66 1 0 0 0 0 M END > ZINC03977124 $$$$ ZINC03977124 -OEChem-08230709453D 66 70 0 1 0 0 0 0 0999 V2000 8.5278 -9.4359 -2.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4309 -9.4584 -0.6807 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0783 -8.2970 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8310 -7.1610 -0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4729 -5.9811 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3659 -5.9299 1.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6061 -7.0610 1.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9653 -8.2469 1.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2066 -9.3593 2.0628 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2048 -4.7464 -1.0174 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3375 -4.9797 -2.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1912 -3.6477 -0.6002 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2441 -3.6086 0.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5516 -3.9639 -1.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3063 -4.6886 -0.5597 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9633 -3.3574 -2.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7749 -1.8391 -2.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3767 -1.5445 -1.9148 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6835 -2.3349 -1.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3783 -1.9733 -0.7737 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4428 -2.9820 -0.6854 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7935 -4.2888 -0.7821 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7683 -5.2803 -0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9551 -6.0670 -0.5517 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7488 -2.5633 -0.4410 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8754 -0.7585 -0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5060 -0.1645 -0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5358 -0.8886 -0.1083 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3593 1.1713 -0.0801 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1053 1.7170 0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0689 1.6281 -0.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1653 2.1714 -0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3730 2.7942 0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3431 2.8843 1.7336 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8951 2.3475 1.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4610 2.0136 -0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5028 2.0193 0.6438 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5909 2.8467 0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6378 3.6777 -0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5994 3.6786 -1.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5113 2.8490 -1.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8161 -10.4234 -2.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5625 -9.1613 -2.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2788 -8.7056 -2.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9175 -7.1975 -1.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0899 -5.0052 1.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5178 -7.0193 3.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1283 -9.4553 2.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3921 -3.7317 -3.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0093 -3.5867 -2.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9397 -1.3815 -3.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4883 -1.4335 -1.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3348 -4.1574 -1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5267 -1.0243 -1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2898 -0.3966 -1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5277 -0.4630 0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2294 1.1385 -1.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9705 2.1063 -1.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3403 3.2146 1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5071 3.3751 2.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6991 2.4186 2.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4643 1.3742 1.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4038 2.8479 1.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4875 4.3274 -0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6390 4.3288 -2.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7004 2.8504 -2.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 9 48 1 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 54 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 23 24 3 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 36 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 62 1 0 0 0 0 38 39 1 0 0 0 0 38 63 1 0 0 0 0 39 40 2 0 0 0 0 39 64 1 0 0 0 0 40 41 1 0 0 0 0 40 65 1 0 0 0 0 41 66 1 0 0 0 0 M END > ZINC03977124 $$$$ ZINC03977249 -OEChem-08230709453D 65 68 0 0 0 0 0 0 0999 V2000 7.5055 1.3590 -5.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6246 0.2810 -5.5308 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3580 0.3528 -5.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4514 -0.6621 -5.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1656 -0.5932 -4.8284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7751 0.4992 -4.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6879 1.5205 -3.7811 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9735 1.4412 -4.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3977 0.5771 -3.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5283 -0.4051 -3.4599 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5714 0.0128 -2.9431 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4740 1.2882 -2.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7830 1.6937 -2.9996 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3311 2.9782 -2.8628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6759 3.7097 -3.9911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2108 4.9755 -3.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4135 5.5121 -2.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0740 4.7793 -1.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5341 3.5155 -1.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9454 6.7562 -2.4604 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2715 7.4539 -3.6641 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7302 2.2909 -1.9201 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0549 1.0679 -1.7594 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2677 1.7188 -1.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2393 2.8941 -0.8465 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3839 0.9951 -0.9295 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5115 1.6002 -0.3591 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5478 0.8817 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4536 -0.5890 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2211 -1.2149 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1399 -2.5915 0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2753 -3.3565 -0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5007 -2.7492 -0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6013 -1.3676 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8059 -0.7700 -0.4523 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7303 -3.5913 -0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9708 -3.7463 -1.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0760 -4.9420 -2.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0954 2.2916 -5.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6112 1.4306 -4.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4818 1.1770 -5.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7542 -1.5068 -5.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4611 -1.3830 -5.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3883 2.3695 -3.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6813 2.2289 -4.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5219 3.2904 -4.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 5.5463 -4.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2316 5.1975 -0.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2702 2.9450 -0.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0060 6.8800 -4.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3710 7.5828 -4.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6862 8.4311 -3.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3110 0.6781 -2.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7192 0.2505 -1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4067 0.0553 -1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4792 1.3617 0.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3331 -0.6218 0.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1866 -3.0749 0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2029 -4.4341 -0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9778 -0.5138 -1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5846 -4.5736 -0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5915 -3.1059 -0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0564 -2.8717 -2.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2484 -5.0531 -3.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9904 -5.8167 -1.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 5 43 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 44 1 0 0 0 0 8 45 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 37 38 2 0 0 0 0 37 63 1 0 0 0 0 38 64 1 0 0 0 0 38 65 1 0 0 0 0 M END > ZINC03977249 $$$$ ZINC03977284 -OEChem-08230709453D 61 64 0 0 0 0 0 0 0999 V2000 13.3156 8.4819 -0.8079 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4070 8.0269 -1.8127 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0801 8.1805 -1.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1434 7.7603 -2.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7955 7.9157 -2.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3777 8.4929 -1.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3154 8.9189 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6630 8.7578 -0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0081 8.6510 -0.7849 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3171 9.8351 -0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0647 9.5244 -0.4073 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9247 8.2473 -0.3856 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0794 7.6617 -0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3766 5.9261 -0.6786 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7060 5.3089 -0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7170 3.8019 -0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7525 3.2040 -0.5680 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5763 3.1185 -0.1440 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5864 1.7176 -0.1517 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4709 1.0600 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2008 1.7102 -0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1962 2.7908 -1.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 3.3983 -1.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1885 2.9348 -1.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1972 1.8668 -0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0091 1.2481 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 0.1980 0.9647 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5012 1.3741 0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7339 2.0155 1.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8435 2.6734 1.8953 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8803 11.1978 -0.7537 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1447 11.3932 -1.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6623 12.6682 -1.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9359 13.7507 -0.9463 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6843 13.5633 -0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1526 12.2942 -0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1704 9.5496 -0.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1298 7.9426 0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3394 8.3005 -1.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4685 7.3113 -3.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0664 7.5886 -2.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9910 9.3724 0.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3925 9.0855 0.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0288 5.6716 -1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3694 5.6644 0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7483 3.5967 0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4734 0.0364 0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1246 3.1528 -1.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 4.2364 -2.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1175 3.4134 -1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1358 0.4446 1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3165 1.6369 -0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4608 0.2911 0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9860 1.9328 2.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0103 3.1331 2.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5915 2.7561 1.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7148 10.5486 -1.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6385 12.8214 -1.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3476 14.7463 -1.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1224 14.4125 -0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1753 12.1493 0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 41 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 43 1 0 0 0 0 9 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 15 45 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 46 1 0 0 0 0 19 20 2 3 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 30 2 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 35 2 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 M END > ZINC03977284 $$$$ ZINC03977431 -OEChem-08230709453D 63 66 0 0 0 0 0 0 0999 V2000 16.4117 2.0984 -6.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2627 1.2455 -4.8792 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1263 1.2546 -4.0274 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0723 0.4035 -4.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8751 -0.2974 -3.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7683 -1.0794 -3.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8295 -1.1813 -4.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0285 -0.4861 -5.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1322 0.3005 -5.7426 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7226 -1.9633 -4.2274 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5498 -1.5153 -4.5863 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3581 -2.3571 -4.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0996 -1.8834 -4.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9861 -2.6765 -4.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1070 -3.9461 -4.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3433 -4.4288 -3.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4751 -3.6440 -3.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6899 -4.1170 -3.4901 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6306 -2.1635 -5.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9857 -1.4554 -3.8837 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1199 -0.0824 -3.7519 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5340 0.5792 -2.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8051 -0.1280 -1.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6662 -1.5192 -1.8759 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2707 -2.1767 -2.9533 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8963 -2.2804 -0.8831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2869 -3.3809 -1.2333 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2126 -3.7301 -2.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7188 -4.9636 -2.9765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6449 -5.3136 -4.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0624 -4.4376 -5.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5563 -3.2027 -4.7916 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6306 -2.8545 -3.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9825 -4.8134 -6.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5734 -4.0154 -7.4529 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4085 -6.1904 -7.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 0.5208 -0.7039 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5847 2.0256 -6.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5623 3.1375 -5.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2704 1.7556 -6.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5989 -0.2183 -2.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6162 -1.6196 -2.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3060 -0.5688 -6.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2832 0.8406 -6.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4558 -0.5260 -5.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0011 -0.8962 -5.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2287 -4.5622 -3.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -5.4192 -3.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1622 -4.5885 -4.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0040 -3.0002 -5.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7433 -1.4678 -5.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6860 0.4740 -4.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6436 1.6494 -2.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1726 -3.2472 -3.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8343 -1.9299 0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1676 -5.6386 -2.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0392 -6.2636 -4.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1076 -2.5269 -5.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2400 -1.9031 -3.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6487 -6.7369 -6.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5892 -6.6708 -7.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2742 -6.1103 -7.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7656 0.5260 0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 43 1 0 0 0 0 9 44 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 23 24 2 0 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 37 63 1 0 0 0 0 M END > ZINC03977431 $$$$ ZINC03977538 -OEChem-08230709453D 64 67 0 0 0 0 0 0 0999 V2000 -4.2910 10.4404 -0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4689 10.1712 0.9385 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6074 9.5236 1.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5368 9.1604 0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6946 8.4972 0.6976 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9395 8.2009 2.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0135 8.5667 3.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8426 9.2315 2.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2718 8.2509 4.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4644 8.5699 5.2714 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4026 7.6092 4.7739 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5504 7.2961 6.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1245 6.0617 6.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2669 5.7411 7.8912 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8517 6.6558 8.7709 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2857 7.8963 8.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1345 8.2130 6.9597 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5553 9.4196 6.4951 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1448 10.3106 7.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0100 6.3128 10.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2652 5.3930 10.7286 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1143 4.9510 10.0631 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4205 3.8996 10.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7926 3.3360 11.5501 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1826 3.4242 9.8265 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2805 2.7125 10.8015 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8886 3.3432 11.9675 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0650 2.6885 12.8642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6253 1.4069 12.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0126 0.7784 11.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8404 1.4311 10.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5738 2.4776 8.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4991 1.4791 8.9614 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8616 0.6138 7.9461 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2913 0.7407 6.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3618 1.7357 6.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 2.6043 7.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4931 4.5460 9.2712 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3448 10.9598 -0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1097 11.0654 -0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2829 9.5015 -1.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3526 9.3932 -0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4117 8.2141 -0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8470 7.6867 2.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1223 9.5168 3.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6764 5.3522 5.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9308 4.7813 8.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7379 8.6063 8.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4357 11.2341 6.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0257 9.8425 7.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4228 10.5347 8.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7456 6.8269 10.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8168 5.4017 9.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2288 4.3460 12.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7621 3.1797 13.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9789 0.8969 13.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6688 -0.2227 11.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1430 0.9401 9.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9416 1.3774 9.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5875 -0.1637 8.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5717 0.0624 5.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9160 1.8346 5.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2770 3.3816 7.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2107 5.1981 9.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 5 43 1 0 0 0 0 6 7 2 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 45 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 21 2 3 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 32 1 0 0 0 0 25 38 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 36 2 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 37 63 1 0 0 0 0 38 64 1 0 0 0 0 M END > ZINC03977538 $$$$ ZINC03980730 -OEChem-08230709453D 68 71 0 0 0 0 0 0 0999 V2000 3.7396 4.3768 5.6217 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4280 4.7365 6.0600 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4341 3.8348 5.8389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7173 2.6343 5.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6953 1.7083 4.9881 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6116 2.0018 5.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8879 3.2014 6.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1322 4.1221 6.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1433 5.3030 6.8539 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5063 6.4008 6.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1584 3.4853 6.4092 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1758 2.5523 6.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9944 0.4266 4.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1435 0.1328 4.0587 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0067 -0.4190 4.0083 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3434 -1.6169 3.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3210 -1.7981 2.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6766 -3.0178 1.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0581 -4.0659 2.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0916 -3.9011 3.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7285 -2.6753 4.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7561 -2.4940 5.7692 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5518 -3.2156 6.4978 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5169 -4.0274 5.8876 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2660 -4.8618 6.6353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0416 -4.9800 7.8216 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3823 -5.6481 5.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6269 -6.9063 6.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8882 -7.4714 6.8181 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1137 -8.6228 7.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0757 -9.2148 8.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8131 -8.6529 8.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5888 -7.4985 7.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6373 -4.8141 5.9792 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1705 -4.3412 7.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3244 -3.5802 7.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9396 -3.2837 5.9452 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4032 -3.7518 4.7602 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2522 -4.5172 4.7772 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0188 -5.9915 4.6590 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4353 5.1819 5.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0543 3.4642 6.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7298 4.2100 4.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7273 2.4118 4.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4040 1.2901 5.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6994 7.2800 6.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3081 6.6135 5.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4046 6.1465 5.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1492 2.9366 6.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1635 2.4104 4.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9908 1.5984 6.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0248 -0.9851 1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6570 -3.1540 0.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3346 -5.0153 1.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3937 -4.7199 4.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1141 -1.7607 6.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6461 -3.9889 4.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6983 -7.0112 6.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1001 -9.0620 7.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2510 -10.1164 8.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0020 -9.1156 8.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6023 -7.0596 7.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6876 -4.5694 8.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7432 -3.2142 8.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8390 -2.6860 5.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8837 -3.5199 3.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8332 -4.8829 3.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1825 -6.4720 4.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 44 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 19 20 2 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 56 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 34 1 0 0 0 0 27 40 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 31 32 2 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 33 62 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 63 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 37 38 2 0 0 0 0 37 65 1 0 0 0 0 38 39 1 0 0 0 0 38 66 1 0 0 0 0 39 67 1 0 0 0 0 40 68 1 0 0 0 0 M END > ZINC03980730 $$$$ ZINC03983227 -OEChem-08230709453D 62 65 0 0 0 0 0 0 0999 V2000 0.2563 8.5100 0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0650 7.7854 0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1739 8.4559 0.5464 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1420 9.8529 0.6468 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2930 10.5488 0.7323 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3592 9.9642 0.7223 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2594 12.0229 0.8383 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0678 12.7270 0.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0834 14.1262 0.8373 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1942 14.8043 1.0388 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3822 14.2090 1.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4800 12.7978 1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7277 12.1770 1.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8404 12.9370 1.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7504 14.3242 1.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5526 14.9599 1.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8049 14.8663 0.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3699 14.1850 0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5595 14.8745 0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5905 16.2463 0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4202 16.9323 0.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7757 16.2462 0.9193 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4528 18.2771 1.0131 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7846 18.9155 1.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7646 16.9221 0.3878 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9260 16.1563 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0986 6.3158 0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3231 5.6419 0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3503 4.2682 0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1617 3.5520 0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0587 4.2183 0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0941 5.5922 0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1935 2.1585 0.0599 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2525 1.5128 -0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5641 2.1441 -1.2939 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2186 0.0062 -0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5437 8.7590 -0.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1634 9.4252 1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0176 7.8698 0.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2915 10.3193 0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1374 12.2029 0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8090 11.1023 1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8035 12.4576 1.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6459 14.9047 1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5006 16.0362 1.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3482 13.1171 0.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4684 14.3455 0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6847 16.7773 1.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6181 19.9844 1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4966 18.7568 0.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1829 18.4921 2.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7793 15.6668 -0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7921 16.8156 0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0924 15.4022 0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2467 6.1975 0.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2960 3.7468 0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9799 3.6582 0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0422 6.1094 0.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8928 1.6560 0.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6017 -0.3324 -1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0717 -0.3641 0.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1615 -0.3744 -1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 2 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 40 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 41 1 0 0 0 0 9 10 1 0 0 0 0 9 17 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 1 0 0 0 0 13 14 2 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 15 16 2 0 0 0 0 15 44 1 0 0 0 0 16 45 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 46 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 M END > ZINC03983227 $$$$ ZINC03984369 -OEChem-08230709453D 66 69 0 0 0 0 0 0 0999 V2000 10.0847 14.7474 -0.8479 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7205 14.1646 -2.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9945 13.9547 -3.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7930 15.1331 -2.9516 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0204 12.8433 -2.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8377 12.7861 -1.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1915 11.5799 -1.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7337 10.4154 -1.6829 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9303 10.4793 -2.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5635 11.6928 -2.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0471 9.1195 -1.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8100 8.9419 -1.0968 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5388 7.6868 -1.0492 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5861 6.9831 -1.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5860 7.8694 -1.7118 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8857 7.5688 -2.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9744 7.8855 -1.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2535 7.5828 -1.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4510 6.9753 -2.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3690 6.6639 -3.7945 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0872 6.9589 -3.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6859 5.2263 -1.5094 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0136 4.7882 -0.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8626 3.2888 -0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7943 2.5854 -1.3038 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6926 2.7292 -0.6070 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5523 1.3352 -0.6073 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3928 0.7996 -0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1634 1.5850 -0.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1630 2.6660 -1.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0125 3.4016 -1.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1487 3.0691 -0.9843 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1631 2.0000 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0095 1.2524 0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0200 0.2036 0.9665 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3063 1.6822 0.5621 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4541 2.4932 0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7454 14.0575 -0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5910 15.7031 -0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1770 14.8970 -0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7351 13.5394 -4.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5009 14.9103 -3.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6553 13.2647 -2.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8854 15.2826 -2.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2994 16.0887 -3.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5336 14.7178 -3.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 13.6878 -0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2683 11.5366 -0.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3572 9.5814 -2.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4872 11.7443 -3.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8211 8.3643 -0.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1006 7.8249 -1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4524 6.7433 -3.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5263 6.1897 -4.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2424 6.7151 -4.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2864 5.2267 -1.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8428 5.1704 0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9477 3.2916 -0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3290 -0.2215 -0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0650 2.9275 -2.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0161 4.2391 -2.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0466 3.6485 -1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1330 0.4522 1.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7062 2.4387 -0.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2948 2.1327 0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2367 3.5269 0.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 47 1 0 0 0 0 7 8 1 0 0 0 0 7 48 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 49 1 0 0 0 0 10 50 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 18 52 1 0 0 0 0 19 20 2 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 58 1 0 0 0 0 27 28 2 3 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 32 33 2 0 0 0 0 32 62 1 0 0 0 0 33 34 1 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 35 63 1 0 0 0 0 36 37 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 M END > ZINC03984369 $$$$ ZINC03984439 -OEChem-08230709453D 60 63 0 0 0 0 0 0 0999 V2000 0.4886 7.2217 -0.7718 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8501 5.7575 -0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1487 5.1588 0.3139 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0229 3.8496 0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1262 3.1602 0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2996 1.8153 0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3568 1.1740 1.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7440 1.8670 1.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9131 3.2037 1.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9974 3.8836 1.9027 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4746 1.0750 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4980 -0.2212 0.0769 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2978 -0.9439 0.0847 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3154 -2.2772 0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3704 -2.8515 0.4509 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0244 -3.0546 0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3772 -4.8069 0.5741 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2594 -5.4587 0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3666 -4.7761 0.3455 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3822 -5.5626 0.3773 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9884 -6.7969 0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6147 -6.7704 0.6931 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7602 -7.8593 0.9151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6551 -8.8659 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1921 -9.9347 0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9264 -10.0083 1.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8195 -9.0101 2.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0217 -7.9360 2.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8547 -7.9900 0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3490 -9.1796 1.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1642 -10.2882 1.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4774 -10.2255 0.8884 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9833 -9.0512 0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1803 -7.9338 0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3606 -11.4420 0.9944 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4359 7.7553 0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2505 7.6784 -1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4781 7.2746 -1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8169 5.7046 -0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9029 5.2240 -1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8527 3.6598 -0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4878 0.1345 1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4742 1.3691 2.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7648 3.8414 1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3158 1.6113 -0.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4543 -0.4848 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6203 -2.6799 1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4771 -2.9364 -0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2320 -8.8113 -0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2776 -10.7158 -0.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5850 -10.8470 1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 -9.0705 3.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 -7.1564 2.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3230 -9.2309 1.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7754 -11.2080 1.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0091 -9.0090 0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5764 -7.0177 -0.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2789 -12.0310 0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0463 -12.0461 1.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3953 -11.1288 1.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 10 44 1 0 0 0 0 11 12 2 3 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 29 1 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 26 27 2 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 M END > ZINC03984439 $$$$ ZINC03984490 -OEChem-08230709453D 61 65 0 0 0 0 0 0 0999 V2000 -12.3369 3.2779 -3.7361 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9185 3.2490 -2.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2618 3.4977 -2.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7974 3.4712 -0.8782 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9909 3.1954 0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6474 2.9398 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0994 2.9702 -1.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6596 2.7024 -1.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2006 2.6510 -2.5743 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8555 2.5151 -0.3846 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5016 2.2632 -0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7988 2.1657 -1.6918 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5599 1.9293 -1.6813 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8861 1.7645 -0.5603 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2074 1.9701 0.6305 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4226 1.4782 -0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6686 2.7776 -0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2616 3.8329 -0.3091 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3356 2.7676 -0.0264 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6347 3.9757 0.0833 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3374 3.9701 0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4181 2.7936 -0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0437 1.7890 -1.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9465 0.8762 -1.3102 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0966 1.2604 -0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8227 2.4727 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8149 3.1005 0.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0618 2.5236 0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3354 1.3293 0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3639 0.6973 -0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8085 -0.3394 -2.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4622 -1.5001 -1.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4682 -2.2675 -0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1506 -3.3292 0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1731 -3.6298 0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1792 -2.8656 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8615 -1.8007 -0.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2986 2.2642 -4.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9620 3.8979 -4.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3294 3.6924 -3.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8968 3.7132 -3.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8496 3.6662 -0.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4154 3.1759 1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0200 2.7203 0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2217 2.5560 0.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0347 0.9084 -1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2973 0.9009 0.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8616 1.9240 0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1867 4.8289 0.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0436 1.7247 -1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6063 4.0327 1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8317 3.0056 1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3179 0.8885 0.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5860 -0.2345 -1.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0165 -0.1997 -2.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7485 -0.5441 -2.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5023 -2.0353 -0.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9366 -3.9265 0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4213 -4.4620 1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2134 -3.1007 0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6475 -1.2038 -1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 45 1 0 0 0 0 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 16 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 20 21 2 3 0 0 0 21 22 1 0 0 0 0 21 49 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 50 1 0 0 0 0 24 25 1 0 0 0 0 24 31 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 28 29 2 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 34 58 1 0 0 0 0 35 36 2 0 0 0 0 35 59 1 0 0 0 0 36 37 1 0 0 0 0 36 60 1 0 0 0 0 37 61 1 0 0 0 0 M END > ZINC03984490 $$$$ ZINC03984497 -OEChem-08230709453D 64 68 0 0 0 0 0 0 0999 V2000 -7.1695 9.0856 4.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8873 9.5170 3.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8964 8.5884 3.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7207 8.9839 2.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5360 10.3079 2.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5247 11.2374 2.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7023 10.8411 3.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2542 10.7391 1.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3967 10.6274 0.0162 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0056 9.5525 -0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2815 9.7757 -2.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8940 11.1137 -2.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9453 11.5950 -0.7985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4853 12.8530 -0.5518 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9687 13.6105 -1.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9232 13.1314 -2.8976 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3924 11.8882 -3.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0146 8.8623 -3.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8594 7.5914 -2.9412 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1474 7.0584 -1.6780 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8779 5.7643 -1.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3859 5.0608 -2.2726 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1877 5.1909 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7943 3.7366 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6501 3.1760 0.3148 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4806 1.9265 0.2881 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4466 1.0974 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7455 2.2775 -0.4386 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4484 -0.2892 -0.1753 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3400 -0.9872 0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6614 -0.4038 0.5088 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3420 -2.4619 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4920 -3.1354 -0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4855 -4.5116 -0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3460 -5.2252 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7957 -4.5643 0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8044 -3.1879 0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3482 -6.7289 -0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0639 9.1677 5.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9855 9.7259 3.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3866 8.0512 3.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0410 7.5539 3.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9465 8.2584 2.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3787 12.2726 2.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4766 11.5665 3.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4379 10.0992 1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0374 11.7738 1.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5460 8.6588 -0.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5259 13.2354 0.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3867 14.5869 -1.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3054 13.7362 -3.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3582 11.5178 -4.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9478 9.2486 -4.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5408 7.6208 -0.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2556 5.2831 0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6286 5.7360 0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2475 -0.7547 -0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3836 -2.5799 -0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3731 -5.0336 -0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6818 -5.1272 0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6963 -2.6732 0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6680 -7.1555 0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0349 -7.0398 -1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6569 -7.0788 -0.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 9 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 11 18 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 14 15 1 0 0 0 0 14 49 1 0 0 0 0 15 16 2 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 18 19 2 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 54 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 28 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 35 36 2 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 36 60 1 0 0 0 0 37 61 1 0 0 0 0 38 62 1 0 0 0 0 38 63 1 0 0 0 0 38 64 1 0 0 0 0 M END > ZINC03984497 $$$$ ZINC03984512 -OEChem-08230709453D 66 69 0 0 0 0 0 0 0999 V2000 6.7211 0.2271 -7.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7637 0.2794 -5.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5510 1.5130 -5.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4454 -0.9817 -5.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3586 0.3580 -5.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4571 -0.6545 -5.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1693 -0.5885 -4.8224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7765 0.5028 -4.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6894 1.5236 -3.7751 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9758 1.4425 -4.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3984 0.5801 -3.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5294 -0.4024 -3.4563 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5706 0.0149 -2.9396 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4735 1.2907 -2.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7831 1.6963 -2.9945 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3307 2.9809 -2.8573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6758 3.7127 -3.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2093 4.9791 -3.8499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4108 5.5157 -2.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0719 4.7822 -1.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5329 3.5180 -1.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9409 6.7604 -2.4535 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2665 7.4589 -3.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7300 2.2928 -1.9158 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0545 1.0697 -1.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2677 1.7201 -1.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2395 2.8952 -0.8429 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3839 0.9962 -0.9271 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5117 1.6008 -0.3568 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5481 0.8821 -0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4537 -0.5886 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2212 -1.2145 0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1406 -2.5911 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2749 -3.3560 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4994 -2.7486 -0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5993 -1.3669 -0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8022 -0.7692 -0.4740 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2354 1.1255 -7.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7373 0.1702 -7.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1602 -0.6518 -7.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5813 1.5503 -4.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5672 1.4562 -5.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0653 2.4114 -5.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8845 -1.8605 -5.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4616 -1.0385 -5.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4757 -0.9444 -3.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7624 -1.4985 -5.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4664 -1.3793 -5.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3905 2.3729 -3.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6844 2.2294 -4.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5231 3.2933 -4.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4740 5.5501 -4.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2292 5.2002 -0.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2691 2.9471 -0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3661 7.5867 -4.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6798 8.4366 -3.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0020 6.8861 -4.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3103 0.6803 -2.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7190 0.2520 -1.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4064 0.0565 -1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4796 1.3619 0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3333 -0.6213 0.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1880 -3.0746 0.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2023 -4.4336 -0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3797 -3.3520 -0.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9657 -0.5118 -1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 47 1 0 0 0 0 7 8 1 0 0 0 0 7 48 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 49 1 0 0 0 0 10 50 1 0 0 0 0 11 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 24 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 18 52 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 62 1 0 0 0 0 33 34 1 0 0 0 0 33 63 1 0 0 0 0 34 35 2 0 0 0 0 34 64 1 0 0 0 0 35 36 1 0 0 0 0 35 65 1 0 0 0 0 36 37 1 0 0 0 0 37 66 1 0 0 0 0 M END > ZINC03984512 $$$$ ZINC03984556 -OEChem-08230709453D 64 68 0 0 0 0 0 0 0999 V2000 8.3123 1.5028 1.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6235 0.3187 0.8269 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2681 0.3857 0.7597 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5381 -0.7298 0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1628 -0.6661 0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5039 0.5223 0.6232 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2420 1.6434 1.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6167 1.5697 1.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0297 0.5950 0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2007 -0.4205 0.4736 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0113 0.0037 0.4264 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0332 1.3168 0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2652 1.7409 0.5511 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7223 3.0658 0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4878 3.5906 -0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9334 4.8959 -0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6250 5.6795 0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8644 5.1538 1.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4139 3.8503 1.7229 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0686 6.9629 0.8231 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8465 7.4387 -0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4666 2.3405 0.4261 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7543 1.0736 0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1071 1.7356 0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1923 2.9453 0.2962 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2223 0.9838 0.1724 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4799 1.5992 0.1239 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5487 0.8808 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4550 -0.5859 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9433 -1.3592 -1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5128 -0.7344 -2.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9558 -1.4919 -3.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8492 -2.8803 -3.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3006 -3.5199 -2.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8338 -2.7707 -1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2610 -3.3960 -0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8119 -2.6617 1.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8931 -1.2699 1.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4269 -0.5763 2.0876 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3856 1.3131 1.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0932 2.3092 0.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9833 1.7893 2.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0485 -1.6486 0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5958 -1.5341 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7364 2.5659 1.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1881 2.4353 1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7315 2.9794 -1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5255 5.3056 -1.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6242 5.7643 2.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8221 3.4410 2.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2563 7.3803 -1.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1356 8.4741 -0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7410 6.8247 -0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6037 0.4830 -0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7018 0.4225 1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1542 0.0167 0.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5055 1.3616 -0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6011 0.3414 -2.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3949 -1.0089 -4.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2069 -3.4585 -4.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2243 -4.5972 -2.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1765 -4.4723 -0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3769 -3.1700 1.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1047 -0.3625 2.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 8 46 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 29 38 2 0 0 0 0 29 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 33 34 2 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 37 63 1 0 0 0 0 38 39 1 0 0 0 0 39 64 1 0 0 0 0 M END > ZINC03984556 $$$$ ZINC03984558 -OEChem-08230709453D 66 69 0 0 0 0 0 0 0999 V2000 2.1894 2.5478 -6.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5741 1.3074 -7.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6084 0.1803 -7.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1444 1.6417 -8.8692 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3725 0.8664 -6.6438 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6988 1.7266 -6.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8018 1.3292 -5.7533 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8333 0.0580 -5.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7509 -0.8065 -5.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3457 -0.3968 -6.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0092 -0.3723 -4.3922 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3229 -1.6055 -4.0684 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4093 -1.6172 -3.3823 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8580 -0.3917 -3.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9799 0.4452 -3.8566 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0541 1.8437 -3.9436 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0978 2.6301 -3.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1682 4.0062 -3.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2006 4.6031 -4.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1597 3.8177 -4.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0869 2.4415 -4.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2727 5.9581 -4.1990 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2518 6.7045 -3.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3148 0.0845 -2.3554 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.9047 -1.5397 -1.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1796 -1.3758 -1.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6438 -0.2694 -0.8514 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8041 -2.4584 -0.5259 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.9893 -2.3060 0.2054 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5122 -3.3262 0.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7106 -4.5439 1.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3442 -5.7664 1.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5910 -6.9028 1.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2040 -6.8326 1.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5699 -5.6188 1.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3150 -4.4781 1.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4654 -7.9546 1.6495 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 2.3096 -5.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0585 2.8667 -7.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4525 3.3507 -6.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1700 -0.7034 -7.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4774 0.4993 -8.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9145 -0.0579 -6.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4075 2.4447 -8.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0134 1.9607 -9.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7060 0.7580 -9.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6716 2.7113 -6.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6372 2.0018 -5.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7705 -1.7926 -4.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1854 -1.0633 -6.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2966 2.1656 -2.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4220 4.6180 -2.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9632 4.2828 -5.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8336 1.8301 -5.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2703 6.4757 -2.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2789 6.4369 -3.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4275 7.7704 -3.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0940 -2.1650 -2.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1485 -2.0112 -1.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4329 -3.3430 -0.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5345 -3.2831 1.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4225 -5.8211 1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0798 -7.8487 1.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4912 -5.5689 1.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8211 -3.5346 0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2441 -8.1174 2.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 47 1 0 0 0 0 7 8 1 0 0 0 0 7 48 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 49 1 0 0 0 0 10 50 1 0 0 0 0 11 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 24 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 18 52 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 29 30 2 3 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 62 1 0 0 0 0 33 34 1 0 0 0 0 33 63 1 0 0 0 0 34 35 2 0 0 0 0 34 37 1 0 0 0 0 35 36 1 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 M END > ZINC03984558 $$$$ ZINC03984573 -OEChem-08230709453D 65 68 0 0 0 0 0 0 0999 V2000 9.7652 15.2269 -1.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4031 15.1426 -0.6151 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8479 13.9025 -0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6011 12.7924 -0.9172 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0422 11.5322 -0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7158 11.3720 -0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9560 12.4898 -0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5241 13.7497 -0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7883 14.8402 0.1851 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4377 14.6097 0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1155 10.0226 -0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8342 9.7395 -0.3641 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 8.4662 -0.3264 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8290 7.8550 -0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7946 8.8238 -0.3958 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1833 8.6358 -0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9596 9.0035 0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3272 8.8121 0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9245 8.2655 -0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1545 7.9032 -1.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7859 8.0868 -1.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0959 6.1137 -0.3109 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3824 5.5345 -0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3626 4.0281 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4046 3.4071 -0.2208 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1872 3.3708 -0.1518 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1687 1.9704 -0.1156 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0404 1.3339 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8630 1.9932 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0279 3.0449 -1.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0781 3.6613 -2.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3519 3.2350 -1.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5283 2.1958 -1.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4284 1.5688 -0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6008 0.5470 0.4304 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9193 1.7437 -0.6466 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3562 2.4314 0.6211 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4736 3.1148 0.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0835 16.2694 -1.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3936 14.6519 -0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8576 14.8238 -2.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6274 12.9149 -1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6307 10.6695 -1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9280 12.3705 0.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9652 15.5603 0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8905 14.1325 -0.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4271 13.9603 1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4941 9.4345 1.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9310 9.0935 1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9945 8.1210 -0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6239 7.4765 -2.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1850 7.8033 -2.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8464 5.8822 -1.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9010 5.9274 0.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3540 3.8673 -0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9643 0.3211 0.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0199 3.3778 -1.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0500 4.4771 -2.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2127 3.7202 -2.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7061 0.8309 1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6064 1.9984 -1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9223 0.6644 -0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7481 2.3609 1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0817 3.1853 -0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7867 3.6077 1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 5 43 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 19 20 2 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 28 2 3 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 37 38 2 0 0 0 0 37 63 1 0 0 0 0 38 64 1 0 0 0 0 38 65 1 0 0 0 0 M END > ZINC03984573 $$$$ ZINC03984575 -OEChem-08230709453D 67 70 0 0 0 0 0 0 0999 V2000 -4.3575 -8.0517 2.8095 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9408 -8.3384 1.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3805 -8.5828 1.5418 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8769 -9.9433 1.7628 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1318 -10.6186 0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2784 -7.5204 1.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8041 -6.2287 1.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6848 -5.1747 1.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0596 -5.4010 1.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5360 -6.7023 1.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6430 -7.7547 1.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8700 -6.9290 1.5771 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0043 -4.2760 1.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6874 -3.2236 0.4512 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5455 -3.2365 -0.3604 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1480 -2.1088 -0.9823 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7790 -1.0825 -0.8393 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9197 -2.1227 -1.8553 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6498 -0.4705 -2.5433 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1956 -0.7681 -3.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5583 -1.9123 -3.6054 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5382 -1.7766 -4.3749 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4592 -0.5377 -4.8024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5160 0.1496 -4.2461 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8304 1.5047 -4.4182 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9990 2.4840 -3.8917 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3084 3.8185 -4.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4510 4.1795 -4.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2840 3.2063 -5.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9769 1.8702 -5.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4280 0.0164 -5.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6533 1.2230 -6.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6843 1.7376 -7.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4936 1.0576 -7.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2659 -0.1413 -6.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2263 -0.6667 -5.8992 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5601 1.6255 -8.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8421 -7.1718 3.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5286 -8.9091 3.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2864 -7.8698 2.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4563 -9.2183 1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7697 -7.4810 0.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1350 -10.5146 2.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8066 -9.9031 2.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8738 -10.0472 -0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2022 -10.6588 -0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5012 -11.6308 0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7420 -6.0525 1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3135 -4.1737 0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0067 -8.7584 1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2959 -7.1950 0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9608 -4.3263 1.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0410 -4.0571 -0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0593 -2.8361 -2.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0543 -2.4143 -1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1090 2.2026 -3.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6596 4.5808 -3.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6930 5.2236 -4.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1759 3.4912 -5.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6277 1.1106 -5.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5823 1.7548 -6.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8557 2.6731 -7.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6659 -0.6667 -6.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0474 -1.6026 -5.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2277 2.2711 -7.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1333 0.8113 -8.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0815 2.2049 -9.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 8 49 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 50 1 0 0 0 0 12 51 1 0 0 0 0 13 14 2 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 53 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 20 1 0 0 0 0 20 24 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 31 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 29 2 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 34 35 2 0 0 0 0 34 37 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 M END > ZINC03984575 $$$$ ZINC03984582 -OEChem-08230709453D 64 67 0 0 0 0 0 0 0999 V2000 -11.9774 -3.8114 -0.8842 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8475 -2.8013 -0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6160 -3.4984 -0.4764 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5040 -2.7420 -0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5981 -1.3630 -0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4535 -0.5890 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2185 -1.2127 0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1335 -2.5890 0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2702 -3.3572 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1799 -4.7135 -0.0800 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5477 0.8822 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4703 1.6019 -0.1262 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2959 1.0521 -0.6565 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1468 1.7554 -0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1293 2.8646 -0.1303 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8835 1.1639 -1.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5236 2.3421 -0.9956 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2118 1.4196 -1.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2997 0.2142 -2.2429 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8448 -0.1584 -2.6929 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7356 0.7850 -2.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0866 1.8262 -1.8652 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6413 3.0486 -1.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1335 3.9381 -2.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6746 5.1432 -1.9998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7363 5.4602 -0.6506 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2496 4.5691 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7032 3.3663 -0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2741 6.6444 -0.2547 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7558 7.5137 -1.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1647 0.7383 -2.8657 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0606 1.6642 -2.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3940 1.6124 -2.6785 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8422 0.6516 -3.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9585 -0.2658 -4.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6235 -0.2281 -3.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2992 0.6044 -3.9493 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9168 -3.2797 -1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7606 -4.4227 -1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0598 -4.4516 -0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0643 -2.1900 0.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7651 -2.1611 -1.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5540 -0.8849 -0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3312 -0.6171 0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1790 -3.0701 0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0051 -5.0919 -0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5134 1.3611 0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3099 0.1651 -1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0286 0.9494 -2.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6437 0.2410 -0.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0897 3.6894 -3.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0538 5.8370 -2.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2979 4.8164 1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3244 2.6726 0.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1581 8.4208 -0.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5404 7.0097 -1.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9362 7.7737 -1.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7113 2.4173 -1.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0888 2.3260 -2.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3148 -1.0133 -4.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9346 -0.9446 -4.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4659 1.2321 -4.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9043 0.9698 -3.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5813 -0.4230 -4.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 10 46 1 0 0 0 0 11 12 2 3 0 0 0 11 47 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 31 1 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 34 35 2 0 0 0 0 34 37 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 M END > ZINC03984582 $$$$ ZINC03984630 -OEChem-08230709453D 64 67 0 0 0 0 0 0 0999 V2000 -10.7807 -5.6136 -0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4326 -4.9309 -0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6088 -3.5128 -0.4737 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4997 -2.7518 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2695 -3.3588 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1365 -2.5909 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2204 -1.2145 0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4538 -0.5888 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6006 -1.3660 -0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8060 -0.7677 -0.4520 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5480 0.8821 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5119 1.6006 -0.3582 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3846 0.9957 -0.9292 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2686 1.7196 -1.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2403 2.8950 -0.8472 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0560 1.0689 -1.7605 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7318 2.2922 -1.9222 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4758 1.2897 -2.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5730 0.0143 -2.9456 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5264 -0.4035 -3.4630 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3957 0.5784 -3.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7813 1.6955 -3.0033 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3287 2.9788 -2.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6731 3.7109 -3.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2070 4.9774 -3.8592 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4091 5.5118 -2.5999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0723 4.7828 -1.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5328 3.5180 -1.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9980 6.8913 -2.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7731 0.5001 -4.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6859 1.5217 -3.7863 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9711 1.4425 -4.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3552 0.3538 -5.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4489 -0.6618 -5.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1634 -0.5928 -4.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6213 0.2823 -5.5381 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5021 1.3610 -5.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6463 -6.6952 -0.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4773 -5.3298 0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1787 -5.3020 -1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7360 -5.2147 -1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0346 -5.2425 0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1948 -4.4362 -0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1820 -3.0721 0.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3332 -0.6203 0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9779 -0.5114 -1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4792 1.3620 0.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4072 0.0559 -1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3126 0.6789 -2.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7198 0.2517 -1.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5199 3.2921 -4.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4709 5.5491 -4.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2310 5.2029 -0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2703 2.9490 -0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0842 6.8187 -2.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7177 7.4988 -3.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6180 7.3541 -1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3865 2.3710 -3.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6788 2.2305 -4.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7517 -1.5070 -5.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4590 -1.3829 -5.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4780 1.1793 -5.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0910 2.2931 -5.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6090 1.4333 -4.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 2 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 46 1 0 0 0 0 11 12 2 0 0 0 0 11 47 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 30 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 51 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 33 34 2 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 M END > ZINC03984630 $$$$ ZINC03984643 -OEChem-08230709453D 63 66 0 0 0 0 0 0 0999 V2000 -11.9777 -3.8108 -0.8844 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8477 -2.8007 -0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6163 -3.4979 -0.4765 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5042 -2.7416 -0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5982 -1.3626 -0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4536 -0.5886 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2186 -1.2124 0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1337 -2.5888 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2705 -3.3569 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1803 -4.7132 -0.0801 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5478 0.8826 -0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4703 1.6022 -0.1263 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2959 1.0523 -0.6566 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1467 1.7556 -0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1292 2.8648 -0.1304 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8835 1.1640 -1.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5235 2.3421 -0.9956 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2118 1.4195 -1.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2996 0.2142 -2.2429 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8447 -0.1586 -2.6929 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 0.7844 -2.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0870 1.8261 -1.8653 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6415 3.0471 -1.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1341 3.9376 -2.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6751 5.1422 -1.9962 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7359 5.4570 -0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2512 4.5695 0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7043 3.3657 -0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3319 6.7696 -0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1649 0.7373 -2.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.6629 -2.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3945 1.6107 -2.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8422 0.6496 -3.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9582 -0.2675 -4.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6232 -0.2294 -3.7627 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2992 0.6019 -3.9502 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9170 -3.2790 -1.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7609 -4.4221 -1.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0601 -4.4510 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0645 -2.1894 0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7653 -2.1606 -1.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5542 -0.8844 -0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3313 -0.6169 0.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1792 -3.0699 0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0055 -5.0916 -0.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5134 1.3615 0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3099 0.1654 -1.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0286 0.9495 -2.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6438 0.2411 -0.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0907 3.6905 -3.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0551 5.8370 -2.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 4.8181 1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3262 2.6728 0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4019 6.6451 -0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1698 7.5194 -0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8553 7.0939 0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7121 2.4161 -1.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0896 2.3241 -2.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3142 -1.0151 -4.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9341 -0.9456 -4.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4660 1.2295 -4.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9045 0.9672 -3.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5809 -0.4255 -4.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 10 45 1 0 0 0 0 11 12 2 3 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 30 1 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 M END > ZINC03984643 $$$$ ZINC03984645 -OEChem-08230709453D 66 69 0 0 0 0 0 0 0999 V2000 -6.8489 -11.8414 -0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3609 -11.4414 0.9985 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5664 -12.5963 1.6115 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5641 -11.1215 1.8878 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4777 -10.2251 0.8916 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9836 -9.0508 0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1806 -7.9336 0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8548 -7.9898 0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3490 -9.1792 1.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1643 -10.2876 1.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9885 -6.7968 0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3822 -5.5625 0.3778 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3666 -4.7761 0.3455 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2594 -5.4587 0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6147 -6.7704 0.6931 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7602 -7.8593 0.9147 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6555 -8.8659 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1917 -9.9347 0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 -10.0085 1.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8200 -9.0103 2.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0212 -7.9362 2.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3772 -4.8069 0.5741 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0244 -3.0546 0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3154 -2.2772 0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3704 -2.8515 0.4509 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2978 -0.9439 0.0847 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4980 -0.2212 0.0769 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4746 1.0750 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2996 1.8153 0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3568 1.1740 1.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7440 1.8670 1.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9131 3.2037 1.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0229 3.8496 0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1262 3.1602 0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1487 5.1588 0.3139 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8501 5.7575 -0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9974 3.8836 1.9027 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9917 -12.0693 -1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4877 -12.7212 -0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4149 -11.0186 -0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2187 -12.3114 2.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2052 -13.4761 1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7092 -12.8243 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1301 -10.2987 1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2029 -12.0013 1.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2164 -10.8365 2.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0096 -9.0088 0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5768 -7.0176 -0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3229 -9.2304 1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7754 -11.2074 1.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2327 -8.8112 -0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2770 -10.7158 -0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -10.8472 1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3948 -9.0708 3.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1037 -7.1567 2.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6203 -2.6799 1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4771 -2.9364 -0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4543 -0.4848 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3158 1.6113 -0.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4878 0.1345 1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4742 1.3691 2.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8527 3.6598 -0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9029 5.2240 -1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5926 6.8006 -0.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8169 5.7046 -0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7648 3.8414 1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 47 1 0 0 0 0 7 8 1 0 0 0 0 7 48 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 49 1 0 0 0 0 10 50 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 18 52 1 0 0 0 0 19 20 2 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 58 1 0 0 0 0 27 28 2 3 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 32 33 2 0 0 0 0 32 37 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 M END > ZINC03984645 $$$$ ZINC03984648 -OEChem-08230709453D 66 69 0 0 0 0 0 0 0999 V2000 -3.4535 2.4936 0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3056 1.6821 0.5689 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1632 2.0004 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1498 3.0708 -0.9778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0103 3.4041 -1.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1611 2.6674 -1.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1625 1.5858 -0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0098 1.2525 0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0193 0.2028 0.9685 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3921 0.8000 -0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5514 1.3358 -0.6083 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6915 2.7298 -0.6077 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8613 3.2897 -0.9745 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7930 2.5866 -1.3052 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0120 4.7891 -0.9738 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6841 5.2277 -1.5102 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5840 6.9845 -1.4182 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5371 7.6875 -1.0490 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8078 8.9427 -1.0963 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0448 9.1212 -1.4986 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5841 7.8714 -1.7123 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8838 7.5712 -2.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9726 7.8881 -1.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2517 7.5859 -1.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4492 6.9787 -2.9931 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3671 6.6670 -3.7956 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0853 6.9616 -3.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7311 10.4173 -1.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9277 10.4800 -2.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5657 11.6955 -2.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0209 12.8528 -2.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8313 12.7922 -1.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1868 11.5799 -1.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3015 13.9253 -0.7718 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0781 13.7900 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6530 14.0459 -2.1918 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6120 14.4172 -1.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7292 11.7580 -3.2724 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2316 10.5313 -3.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7071 2.4403 -0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2935 2.1326 0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2355 3.5269 0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0478 3.6505 -1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0133 4.2425 -2.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0624 2.9292 -2.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1350 0.4503 1.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3285 -0.2218 -0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9466 3.2919 -0.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2845 5.2277 -1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8415 5.1709 0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8193 8.3668 -0.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0988 7.8282 -1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4506 6.7471 -3.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5245 6.1931 -4.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2405 6.7176 -4.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3532 9.5812 -2.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2636 11.5333 -0.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7660 14.7661 0.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3076 13.3882 -0.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2275 13.1123 0.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0402 15.3870 -1.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1234 14.4788 -0.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4038 13.6691 -1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1619 10.7219 -4.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4175 9.8302 -2.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4987 10.1061 -4.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 6 7 2 0 0 0 0 6 45 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 46 1 0 0 0 0 10 11 2 3 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 48 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 28 1 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 38 1 0 0 0 0 31 32 2 0 0 0 0 31 36 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 37 61 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 38 39 1 0 0 0 0 39 64 1 0 0 0 0 39 65 1 0 0 0 0 39 66 1 0 0 0 0 M END > ZINC03984648 $$$$ ZINC03984654 -OEChem-08230709453D 63 67 0 0 0 0 0 0 0999 V2000 3.1160 7.0991 0.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6244 5.6764 0.7543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8665 5.1540 1.7862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4149 3.8503 1.7217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7226 3.0643 0.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4884 3.5898 -0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9324 4.8960 -0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2656 1.7408 0.5511 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0299 0.5944 0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2006 -0.4207 0.4736 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0113 0.0037 0.4265 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0332 1.3167 0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4666 2.3405 0.4262 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7543 1.0737 0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1071 1.7358 0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1922 2.9454 0.2962 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2223 0.9840 0.1725 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4799 1.5995 0.1240 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5487 0.8811 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4552 -0.5856 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9435 -1.3588 -1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5130 -0.7340 -2.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9560 -1.4915 -3.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8495 -2.8799 -3.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3009 -3.5195 -2.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8340 -2.7703 -1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2612 -3.3956 -0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8121 -2.6614 1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8932 -1.2696 1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4270 -0.5760 2.0877 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5041 0.5211 0.6236 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2425 1.6421 1.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6172 1.5681 1.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2683 0.3840 0.7594 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5379 -0.7316 0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1626 -0.6676 0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6237 0.3169 0.8256 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3128 1.5011 1.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0918 7.1216 1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2015 7.5066 -0.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4102 7.6981 1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6273 5.7660 2.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8234 3.4427 2.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7333 2.9792 -1.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5245 5.3068 -1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6037 0.4831 -0.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7018 0.4225 1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1542 0.0169 0.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5055 1.3620 -0.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6012 0.3418 -2.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3951 -1.0085 -4.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2072 -3.4581 -4.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2247 -4.5968 -2.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1768 -4.4720 -0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3771 -3.1697 1.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1048 -0.3622 2.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7372 2.5647 1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1889 2.4337 1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0480 -1.6508 0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5953 -1.5356 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9847 1.7880 2.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3861 1.3113 1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0934 2.3072 0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 45 1 0 0 0 0 8 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 48 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 49 1 0 0 0 0 20 29 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 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 25 2 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 30 56 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 35 2 0 0 0 0 34 37 1 0 0 0 0 35 36 1 0 0 0 0 35 59 1 0 0 0 0 36 60 1 0 0 0 0 37 38 1 0 0 0 0 38 61 1 0 0 0 0 38 62 1 0 0 0 0 38 63 1 0 0 0 0 M END > ZINC03984654 $$$$ ZINC03984693 -OEChem-08230709453D 64 67 0 0 0 0 0 0 0999 V2000 -11.9778 -3.8112 -0.8842 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8478 -2.8011 -0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6163 -3.4984 -0.4764 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5043 -2.7421 -0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5982 -1.3630 -0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4536 -0.5891 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2186 -1.2129 0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1337 -2.5893 0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2705 -3.3573 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1803 -4.7137 -0.0800 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5478 0.8821 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4703 1.6018 -0.1262 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2959 1.0518 -0.6565 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1467 1.7551 -0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1292 2.8643 -0.1303 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8835 1.1635 -1.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5235 2.3416 -0.9956 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2118 1.4189 -1.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2996 0.2142 -2.2427 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8446 -0.1589 -2.6928 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7361 0.7839 -2.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0876 1.8257 -1.8654 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6422 3.0466 -1.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1349 3.9371 -2.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6757 5.1419 -1.9964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7369 5.4565 -0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2522 4.5691 0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7051 3.3653 -0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3336 6.7688 -0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1650 0.7362 -2.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0606 1.6625 -2.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3935 1.6116 -2.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8439 0.6475 -3.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9554 -0.2722 -4.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6219 -0.2315 -3.7627 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1575 0.6043 -3.9130 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0164 1.5798 -3.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0602 -4.4514 -0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9171 -3.2794 -1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7610 -4.4225 -1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0645 -2.1898 0.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7654 -2.1610 -1.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5542 -0.8849 -0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3313 -0.6173 0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1793 -3.0704 0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0056 -5.0921 -0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5134 1.3611 0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3099 0.1649 -1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0286 0.9490 -2.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6438 0.2406 -0.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 3.6899 -3.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0551 5.8369 -2.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3010 4.8177 1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3270 2.6725 0.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4036 6.6439 -0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1716 7.5187 -0.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8573 7.0932 0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7103 2.4154 -1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0877 2.3254 -2.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3097 -1.0207 -4.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9314 -0.9470 -4.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0351 1.4337 -3.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6749 2.5785 -3.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9945 1.4714 -2.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 10 46 1 0 0 0 0 11 12 2 3 0 0 0 11 47 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 30 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 51 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 33 34 2 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 M END > ZINC03984693 $$$$ ZINC03984696 -OEChem-08230709453D 60 63 0 0 0 0 0 0 0999 V2000 -4.6345 1.9862 1.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4545 2.4924 0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3066 1.6815 0.5623 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1635 1.9994 -0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1493 3.0688 -0.9844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0115 3.4013 -1.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1625 2.6655 -1.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1630 1.5849 -0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0101 1.2521 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0207 0.2028 0.9660 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3925 0.7996 -0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5520 1.3353 -0.6075 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6921 2.7293 -0.6072 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8621 3.2890 -0.9739 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7938 2.5857 -1.3041 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0129 4.7884 -0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6852 5.2267 -1.5097 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5852 6.9835 -1.4182 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5379 7.6870 -1.0494 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8091 8.9422 -1.0965 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0463 9.1199 -1.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5850 7.8699 -1.7121 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8846 7.5694 -2.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9736 7.8858 -1.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2526 7.5833 -1.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4497 6.9762 -2.9935 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3674 6.6650 -3.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0857 6.9599 -3.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7330 10.4159 -1.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9297 10.4800 -2.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5630 11.6936 -2.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0200 12.8438 -2.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8372 12.7863 -1.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1908 11.5801 -1.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7202 14.1651 -2.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8518 0.9525 0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3823 2.0408 2.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5101 2.6047 0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2372 3.5261 0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7067 2.4378 -0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0472 3.6480 -1.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0149 4.2385 -2.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0644 2.9271 -2.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1326 0.4508 1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3288 -0.2215 -0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9472 3.2916 -0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2856 5.2269 -1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8421 5.1706 0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8205 8.3643 -0.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0998 7.8252 -1.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4509 6.7443 -3.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5245 6.1912 -4.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2408 6.7163 -4.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3565 9.5823 -2.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4868 11.7452 -3.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4188 13.6878 -0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2676 11.5365 -0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4202 14.3245 -1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2634 14.1581 -3.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9836 14.9684 -2.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 8 2 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 44 1 0 0 0 0 11 12 2 3 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 29 1 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 26 27 2 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 M END > ZINC03984696 $$$$ ZINC03984706 -OEChem-08230709453D 63 67 0 0 0 0 0 0 0999 V2000 7.7697 0.3141 0.8356 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2664 0.3877 0.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5406 -0.7250 0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1642 -0.6642 0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5038 0.5232 0.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2424 1.6437 1.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6180 1.5678 1.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0294 0.5955 0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2009 -0.4202 0.4736 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0113 0.0037 0.4264 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0332 1.3173 0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2646 1.7413 0.5511 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7215 3.0662 0.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4871 3.5908 -0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9317 4.8964 -0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6227 5.6806 0.7541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8628 5.1548 1.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4130 3.8511 1.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0650 6.9644 0.8201 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8421 7.4402 -0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4667 2.3410 0.4262 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7543 1.0741 0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1071 1.7361 0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1923 2.9458 0.2962 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2223 0.9843 0.1725 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4800 1.5997 0.1240 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5487 0.8812 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4550 -0.5855 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9433 -1.3587 -1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5129 -0.7340 -2.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9558 -1.4915 -3.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8492 -2.8799 -3.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3006 -3.5195 -2.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8338 -2.7702 -1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2609 -3.3955 -0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8118 -2.6613 1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8931 -1.2695 1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4269 -0.5759 2.0877 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1953 0.5961 -0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1293 0.9966 1.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0719 -0.7037 1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0528 -1.6432 0.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5989 -1.5334 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7378 2.5668 1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1904 2.4327 1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7314 2.9791 -1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5238 5.3059 -1.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6228 5.7655 2.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8215 3.4419 2.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1302 8.4760 -0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7372 6.8271 -0.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2518 7.3805 -1.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6037 0.4835 -0.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7018 0.4230 1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1541 0.0171 0.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5055 1.3620 -0.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6011 0.3418 -2.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3950 -1.0085 -4.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2069 -3.4581 -4.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2243 -4.5967 -2.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1764 -4.4719 -0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3768 -3.1695 1.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1046 -0.3621 2.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 45 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 28 37 2 0 0 0 0 28 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 38 63 1 0 0 0 0 M END > ZINC03984706 $$$$ ZINC03984728 -OEChem-08230709453D 66 69 0 0 0 0 0 0 0999 V2000 -5.4024 4.2482 -2.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8738 3.9762 -1.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1185 3.2045 -1.1408 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4091 3.8970 -1.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8964 4.1348 0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0749 1.8107 -1.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8474 1.1551 -1.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7967 -0.2209 -1.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9805 -0.9632 -1.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2167 -0.3014 -1.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2567 1.0812 -1.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3709 -1.0160 -1.2206 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9300 -2.4350 -1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9221 -3.0511 -0.6111 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9969 -2.3375 0.1619 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8999 -2.9564 0.6416 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7137 -4.1315 0.4041 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9047 -2.1888 1.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5531 -3.2882 1.9637 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5672 -2.1639 2.8958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9772 -0.9253 3.0168 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2683 -0.0106 3.7186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7037 1.3115 3.8486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0439 2.2021 4.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2320 1.8134 5.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6846 0.5276 5.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9423 -0.4021 4.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3789 -1.7963 4.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4122 -2.1924 4.6908 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5908 -2.6242 3.4592 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9639 -3.9633 3.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1601 -4.9797 3.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5282 -6.2991 3.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7009 -6.6080 2.9425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5062 -5.5978 2.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1411 -4.2766 2.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1025 -8.0484 2.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2288 3.3015 -3.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1662 4.8145 -3.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4762 4.8224 -2.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0473 4.9229 -0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1099 3.4100 -0.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2951 4.8542 -1.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1361 3.2857 -1.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0104 3.1776 0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1694 4.7461 0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8566 4.6501 0.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9319 1.7275 -1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8426 -0.7264 -1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2069 1.5939 -1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6920 -1.2903 -0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7311 -3.0019 -1.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1458 -1.3980 0.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3984 -1.8001 2.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5050 -1.3603 0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6240 1.6284 3.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2945 3.2229 4.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8054 2.5351 5.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6100 0.2344 5.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7539 -4.7390 4.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0984 -7.0903 3.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4217 -5.8421 1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7708 -3.4881 2.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7108 -8.3685 3.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2090 -8.6698 2.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6781 -8.1489 1.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 8 49 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 50 1 0 0 0 0 12 51 1 0 0 0 0 13 14 2 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 53 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 20 1 0 0 0 0 20 30 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 25 26 2 0 0 0 0 25 58 1 0 0 0 0 26 27 1 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 60 1 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 34 35 2 0 0 0 0 34 37 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 M END > ZINC03984728 $$$$ ZINC03984746 -OEChem-08230709453D 61 64 0 0 0 0 0 0 0999 V2000 9.7453 15.1304 -1.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4492 15.0067 -1.0491 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9325 13.7537 -0.9527 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6772 13.5638 -0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1494 12.2943 -0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8788 11.1986 -0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1431 11.3932 -1.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6614 12.6666 -1.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3168 9.8358 -0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0648 9.5242 -0.4078 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9253 8.2471 -0.3857 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0794 7.6617 -0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0087 8.6518 -0.7851 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3770 8.4942 -1.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3157 8.9201 -0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6631 8.7588 -0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0777 8.1842 -1.5603 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1453 7.7638 -2.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7963 7.9172 -2.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3766 5.9261 -0.6786 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7060 5.3089 -0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7170 3.8019 -0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7525 3.2040 -0.5680 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5763 3.1185 -0.1440 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5864 1.7176 -0.1517 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4709 1.0600 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2008 1.7102 -0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1962 2.7908 -1.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 3.3983 -1.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1885 2.9348 -1.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1972 1.8668 -0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0091 1.2481 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 0.1980 0.9647 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5012 1.3741 0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7339 2.0155 1.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8435 2.6734 1.8953 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7194 14.7451 -2.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0385 16.1801 -1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4665 14.5605 -1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1135 14.4119 -0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1732 12.1474 0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7125 10.5478 -1.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6376 12.8185 -1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9925 9.3734 0.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3937 9.0859 0.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1320 8.0631 -1.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4721 7.3153 -3.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0685 7.5884 -2.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0288 5.6716 -1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3694 5.6644 0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7483 3.5967 0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4734 0.0364 0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1246 3.1528 -1.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 4.2364 -2.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1175 3.4134 -1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1358 0.4446 1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3165 1.6369 -0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4608 0.2911 0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9860 1.9328 2.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0103 3.1331 2.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5915 2.7561 1.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 41 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 43 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 17 18 2 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 25 26 2 3 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 30 31 2 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 33 56 1 0 0 0 0 34 35 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 35 36 2 0 0 0 0 35 59 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 M END > ZINC03984746 $$$$ ZINC03984749 -OEChem-08230709453D 66 69 0 0 0 0 0 0 0999 V2000 -3.7250 -10.3808 -8.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9886 -10.6459 -7.5880 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6048 -9.5712 -6.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9300 -8.2939 -7.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5340 -7.1920 -6.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8063 -7.3865 -5.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4905 -8.6640 -4.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8842 -9.7578 -5.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5658 -11.0148 -5.2625 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8781 -5.8274 -6.9412 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1783 -4.8163 -6.5259 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9308 -5.0276 -5.9242 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2707 -3.9961 -5.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7567 -2.8846 -5.3760 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0711 -4.2234 -4.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6962 -2.6577 -4.0555 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2287 -3.2013 -3.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6980 -4.4285 -3.3953 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8417 -4.4739 -2.8115 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1785 -3.2773 -2.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1525 -2.4242 -2.7319 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0739 -1.0477 -2.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1105 -0.5541 -1.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0359 0.8027 -1.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9196 1.6691 -1.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8802 1.1804 -2.8452 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9597 -0.1753 -3.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4215 -2.9148 -1.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5224 -3.7723 -1.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6863 -3.4287 -1.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7568 -2.2342 -0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6594 -1.3801 -0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4946 -1.7170 -0.9629 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7313 -0.2133 0.3986 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5672 0.6155 0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9008 -1.9009 0.3210 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0211 -2.3365 1.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7607 -4.2617 -1.0816 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6187 -5.4714 -1.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6456 -9.8533 -8.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1232 -9.7650 -9.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9679 -11.3219 -9.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4891 -8.1479 -8.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4947 -6.5366 -4.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9315 -8.8133 -4.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7180 -11.3349 -5.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7124 -5.6691 -7.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5423 -5.9163 -5.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7707 -4.6112 -5.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9656 -4.9429 -3.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4199 -1.2303 -1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2838 1.1877 -0.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8591 2.7297 -1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5690 1.8596 -3.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7105 -0.5565 -3.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4669 -4.7016 -2.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6427 -1.0539 -0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3244 0.8990 -0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7306 0.0676 0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7588 1.5121 0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9774 -2.0051 2.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2097 -1.9122 2.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9679 -3.4246 1.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5458 -6.0422 -1.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8036 -6.0627 -1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3983 -5.2321 -2.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 9 46 1 0 0 0 0 10 11 2 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 48 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 28 1 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 38 1 0 0 0 0 31 32 2 0 0 0 0 31 36 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 37 61 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 38 39 1 0 0 0 0 39 64 1 0 0 0 0 39 65 1 0 0 0 0 39 66 1 0 0 0 0 M END > ZINC03984749 $$$$ ZINC03984794 -OEChem-08230709453D 61 64 0 0 0 0 0 0 0999 V2000 3.3317 6.7715 -0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7367 5.4587 -0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2495 4.5717 0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7040 3.3675 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6452 3.0482 -1.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1404 3.9383 -2.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6795 5.1435 -1.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0921 1.8268 -1.8402 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7430 0.7850 -2.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8527 -0.1583 -2.6675 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2931 0.2145 -2.2210 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2070 1.4200 -1.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5209 2.3428 -0.9784 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8801 1.1642 -1.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1451 1.7558 -0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1293 2.8653 -0.1209 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2940 1.0523 -0.6495 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4701 1.6022 -0.1228 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5478 0.8826 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4536 -0.5887 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5993 -1.3623 -0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5069 -2.7424 -0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2764 -3.3604 -0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1344 -2.5928 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2195 -1.2122 0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9335 -3.2005 0.3279 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8028 -2.3515 0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1895 -4.7179 -0.0817 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6208 -3.4960 -0.4757 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8507 -2.7959 -0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1729 0.7384 -2.8355 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0674 1.6649 -2.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4017 1.6126 -2.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8519 0.6515 -3.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9696 -0.2665 -4.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6337 -0.2286 -3.7305 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4012 6.6470 -0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1717 7.5210 -0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8526 7.0961 0.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2952 4.8208 1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3239 2.6749 0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1003 3.6906 -3.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0608 5.8383 -2.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0221 0.9492 -2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6417 0.2417 -0.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3067 0.1651 -1.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5136 1.3615 0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5554 -0.8831 -0.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3328 -0.6168 0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6677 -1.7082 -0.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9671 -1.7365 1.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9112 -2.9620 0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3125 -5.1248 0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7670 -2.1558 -1.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6574 -3.5135 -0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0658 -2.1841 0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7164 2.4186 -1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0957 2.3260 -2.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8967 0.6175 -3.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3274 -1.0142 -4.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9460 -0.9457 -4.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 43 1 0 0 0 0 8 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 18 19 2 3 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 29 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 35 2 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 M END > ZINC03984794 $$$$ ZINC03984801 -OEChem-08230709453D 64 68 0 0 0 0 0 0 0999 V2000 7.1981 19.4312 1.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7503 18.1992 0.8227 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9129 17.1295 0.7659 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5881 17.2665 1.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7347 16.1843 1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2036 14.9477 0.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5382 14.8085 0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3870 15.8988 0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6864 15.7679 -0.0613 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1044 14.4770 -0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2906 13.7872 0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6384 12.5231 0.5190 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5909 11.7798 0.4824 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5075 12.5218 0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9133 13.8273 0.5932 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0985 14.9664 0.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0537 15.8464 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2458 16.9652 -0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4910 17.2151 0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5376 16.3432 1.8431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3391 15.2197 1.7871 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8430 11.9443 0.5038 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1307 10.1601 0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1922 9.4391 0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2279 10.0696 0.4093 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2246 8.0937 0.2960 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4545 7.4234 0.2644 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4876 6.1245 0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2477 5.3626 0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1710 4.3441 -0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5887 4.0609 -1.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1603 3.1074 -2.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0180 2.4019 -2.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7805 2.6520 -1.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3724 3.6325 -0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1333 3.9179 0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7293 4.8682 1.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5548 5.5952 1.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1897 6.5354 2.5275 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3800 19.7342 0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8229 19.2989 2.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9705 20.2004 1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2241 18.2226 1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7038 16.2934 1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9059 13.8523 -0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5146 14.1857 -1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1595 14.5108 -0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9580 13.7500 0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6464 15.6541 -1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2069 17.6476 -1.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1365 18.0929 0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0531 16.5410 2.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3748 14.5389 2.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6996 9.8346 1.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6919 9.9327 -0.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6035 7.5896 0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4263 5.6050 0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5065 4.5980 -1.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7447 2.8931 -3.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3341 1.6481 -2.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6941 2.1000 -0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0495 3.3756 1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3345 5.0655 2.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 6.1831 3.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 19 20 2 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 29 38 2 0 0 0 0 29 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 33 34 2 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 37 63 1 0 0 0 0 38 39 1 0 0 0 0 39 64 1 0 0 0 0 M END > ZINC03984801 $$$$ ZINC03986226 -OEChem-08230709453D 70 73 0 1 0 0 0 0 0999 V2000 2.8419 4.4091 -5.7639 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6058 4.4585 -4.9792 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4581 5.2268 -5.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5214 3.7731 -3.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6087 3.0441 -3.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5217 2.3672 -2.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3540 2.4145 -1.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2678 3.1346 -1.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3499 3.8185 -3.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2628 1.6746 -0.0507 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0762 0.9520 0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3678 2.6553 1.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2930 3.4714 1.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3796 4.3679 2.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5610 4.4587 3.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6444 3.6344 2.8626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5405 2.7392 1.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6636 5.4167 4.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6170 6.2097 4.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7190 7.1626 5.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7485 7.2387 6.3523 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3273 7.9554 6.0131 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2287 8.8769 7.0837 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4109 9.6514 7.2947 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2837 9.0716 6.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5251 10.0151 8.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7614 10.8951 8.9855 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6501 12.1330 8.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4925 11.6874 6.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3424 10.8475 6.5159 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0210 0.9731 0.0255 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1732 -0.2215 -0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7795 -0.7610 -1.1077 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4988 -0.8757 -0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5935 -0.2617 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8289 -0.8750 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9817 -2.1014 -0.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8993 -2.7182 -1.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6598 -2.1129 -1.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8018 3.5649 -6.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9503 5.3345 -6.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6933 4.2912 -5.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5201 6.2493 -5.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4647 5.2362 -6.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4645 4.7665 -5.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5208 3.0065 -3.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3666 1.8000 -1.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6443 3.1656 -1.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4972 4.3843 -3.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6174 3.4030 0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4614 5.0013 2.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5600 3.6985 3.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3762 2.1017 1.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5772 5.4842 4.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2966 6.1421 4.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1479 7.8947 5.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6219 9.1050 9.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6332 10.5589 9.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6574 10.3334 8.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8185 11.2027 10.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5515 12.7375 8.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7814 12.7205 8.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3795 11.1344 6.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3700 12.5634 5.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7604 1.3665 0.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4746 0.6935 0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6778 -0.3989 0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9501 -2.5792 -0.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0252 -3.6754 -1.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8157 -2.5954 -1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 46 1 0 0 0 0 6 7 1 0 0 0 0 6 47 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 48 1 0 0 0 0 9 49 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 50 1 0 0 0 0 14 15 1 0 0 0 0 14 51 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 18 19 2 0 0 0 0 18 54 1 0 0 0 0 19 20 1 0 0 0 0 19 55 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 56 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 30 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 28 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 29 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 30 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 31 32 1 0 0 0 0 31 65 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 66 1 0 0 0 0 36 37 1 0 0 0 0 36 67 1 0 0 0 0 37 38 2 0 0 0 0 37 68 1 0 0 0 0 38 39 1 0 0 0 0 38 69 1 0 0 0 0 39 70 1 0 0 0 0 M END > ZINC03986226 $$$$ ZINC03986648 -OEChem-08230709453D 62 65 0 0 0 0 0 0 0999 V2000 -2.1957 5.9941 -5.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3547 5.4356 -4.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8312 4.3817 -3.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0667 3.8657 -2.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1910 4.4089 -2.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6659 5.4721 -2.9866 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1093 5.9787 -4.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0157 3.8615 -1.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5795 2.9689 -0.4167 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3663 4.3972 -0.8734 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4934 3.6779 -1.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7528 4.1874 -1.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9108 5.4057 -0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8090 6.1251 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5302 5.6312 -0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4187 6.3541 0.1949 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5182 7.7169 0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4349 8.4429 0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5910 9.8202 1.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7364 10.3876 0.7959 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7337 9.6735 0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6360 8.3659 0.0988 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9125 10.3122 -0.0431 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9956 11.7082 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9181 12.4874 -0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9974 13.8693 -0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1601 14.4752 0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2403 13.6947 0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1574 12.3127 0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3786 14.2866 1.0027 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4492 13.4231 1.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2407 15.8329 0.2238 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7348 16.5105 -0.9333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9396 14.6322 -0.6885 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7769 13.9426 -1.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7900 7.7873 1.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7617 7.2673 1.5645 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8273 6.7947 -5.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5457 6.3880 -6.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8224 5.2036 -5.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8041 3.9626 -3.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4418 3.0463 -1.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6376 5.8970 -2.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2568 6.8008 -4.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3764 2.7260 -1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6221 3.6325 -1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9029 5.7942 -0.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9410 7.0733 0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5731 5.9019 0.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2135 10.4115 1.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6828 9.7935 -0.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0162 12.0165 -0.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9969 11.7060 0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1168 12.7732 2.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7529 12.8156 0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2945 14.0221 1.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0875 16.2965 -1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7476 17.5845 -0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7462 16.1673 -1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0102 14.6670 -1.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0350 13.3389 -2.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3986 13.2959 -0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 46 1 0 0 0 0 13 14 2 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 34 1 0 0 0 0 27 28 2 0 0 0 0 27 32 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 36 37 3 0 0 0 0 M END > ZINC03986648 $$$$ ZINC03987274 -OEChem-08230709453D 65 68 0 1 0 0 0 0 0999 V2000 0.8978 2.3995 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1958 1.0797 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0941 0.6283 -1.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7346 -0.5850 -1.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0974 -1.3494 -0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8182 -0.9074 0.9277 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1677 0.3139 1.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1343 0.7940 2.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6781 1.8695 2.6378 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1932 0.0395 3.5459 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0907 0.4910 4.8292 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6692 1.6148 5.2298 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8524 1.8700 6.4513 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4821 1.0390 7.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2268 -0.2747 6.4165 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6124 1.1624 8.9016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6150 1.8362 9.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5079 2.1822 8.7140 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 2.0544 10.7845 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8619 2.6808 11.3026 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9024 3.0238 12.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6584 3.0820 13.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5735 3.2225 12.6985 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7355 3.2820 13.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6859 3.1915 14.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4616 3.0456 15.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7079 2.9910 14.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4170 2.9573 16.8272 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8721 2.8093 17.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8347 3.2459 15.5468 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0586 3.3460 14.8159 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9884 2.7494 13.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3146 4.8089 14.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1941 2.8356 15.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1855 3.0483 17.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2249 2.5763 17.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2773 1.8995 17.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2885 1.6913 15.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2470 2.1596 15.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9665 2.2274 0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7334 3.0284 -0.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5013 2.8972 1.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1826 1.2220 -2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9562 -0.9354 -2.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6005 -2.2940 -0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1024 -1.5046 1.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6272 -0.8186 3.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7129 0.1698 9.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4938 1.7569 9.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0069 1.7777 11.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8474 3.2667 13.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6154 3.2886 11.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6867 3.3950 12.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6577 2.8785 15.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7653 2.7510 18.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4932 3.6671 17.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3412 1.8970 17.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3848 5.4055 15.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2481 4.8852 13.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4933 5.1781 13.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3650 3.5803 17.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2160 2.7386 18.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0907 1.5330 17.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1108 1.1626 15.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2557 1.9970 14.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 5 6 2 0 0 0 0 5 45 1 0 0 0 0 6 7 1 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 47 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 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 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 20 21 2 3 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 25 30 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 37 38 2 0 0 0 0 37 63 1 0 0 0 0 38 39 1 0 0 0 0 38 64 1 0 0 0 0 39 65 1 0 0 0 0 M END > ZINC03987274 $$$$ ZINC03987279 -OEChem-08230709453D 65 68 0 1 0 0 0 0 0999 V2000 1.5599 -2.1336 1.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8590 -3.4554 1.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6282 -4.2700 0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0114 -5.4857 0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4323 -5.8888 1.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2125 -5.0817 2.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4366 -3.8558 2.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6750 -2.9855 3.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1756 -1.8880 3.5344 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3375 -3.4088 4.9191 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5616 -2.5905 6.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0870 -1.3749 6.0863 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2195 -0.7665 7.1831 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8458 -1.2979 8.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2167 -2.8722 7.7541 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9205 -0.7375 9.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3477 0.0162 10.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2261 0.0910 9.2011 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5062 0.6072 11.2354 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6852 1.3079 11.5212 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7808 1.9979 12.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5688 2.3264 13.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6815 2.3231 12.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8132 2.6357 13.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7153 2.9431 14.8375 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4726 2.9428 15.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6670 2.6360 14.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3807 3.2446 16.7902 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9249 3.2255 17.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8347 3.2459 15.5468 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0586 3.3460 14.8159 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8597 3.7661 13.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6761 1.9546 14.6623 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0160 4.2412 15.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1002 4.1701 16.9375 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9816 4.9882 17.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7719 5.8841 16.9238 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6843 5.9586 15.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8060 5.1375 14.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6186 -2.2491 1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4488 -1.8013 0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1194 -1.3945 1.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9505 -3.9594 -0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1865 -6.1211 -0.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 -6.8373 1.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5422 -5.3971 3.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0620 -4.2845 5.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0402 -1.5533 10.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7722 -0.0615 9.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1962 0.5475 11.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7482 2.3315 12.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7610 2.0798 11.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7785 2.6372 13.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6310 2.6361 15.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3540 2.2289 17.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8564 3.4837 18.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5601 3.9494 16.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6096 2.0310 14.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8751 1.5346 15.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9836 1.3071 14.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4798 3.4730 17.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0503 4.9298 18.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4581 6.5257 17.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3017 6.6586 15.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7373 5.1959 13.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 5 6 2 0 0 0 0 5 45 1 0 0 0 0 6 7 1 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 47 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 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 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 20 21 2 3 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 25 30 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 37 38 2 0 0 0 0 37 63 1 0 0 0 0 38 39 1 0 0 0 0 38 64 1 0 0 0 0 39 65 1 0 0 0 0 M END > ZINC03987279 $$$$ ZINC03987405 -OEChem-08230709453D 62 65 0 1 0 0 0 0 0999 V2000 -1.0853 -10.9304 -2.8346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4915 -10.5305 -2.3835 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5766 -9.4438 -2.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5077 -11.1108 -3.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9574 -12.4061 -3.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8929 -12.9369 -4.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3717 -12.1756 -5.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9181 -10.8822 -5.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9859 -10.3499 -4.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7297 -11.0312 -1.0665 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4383 -10.2026 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8094 -8.9893 -0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5159 -8.1427 0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8418 -8.5112 2.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4751 -9.7332 2.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7714 -10.5740 1.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3878 -11.7642 1.5021 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6998 -12.0809 2.8602 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5238 -7.6102 3.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1833 -6.3794 2.9782 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5366 -5.7715 1.7664 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0693 -4.5432 1.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3428 -3.9641 2.2474 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4493 -3.8892 0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8002 -2.5321 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3714 -2.1841 -0.4192 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7724 -0.9883 -0.4182 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0371 -0.0045 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3976 -0.9332 0.6159 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3055 1.3561 0.1705 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4705 1.8452 -0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2864 1.0962 -0.7996 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7560 3.2923 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8188 4.1560 0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0940 5.5048 0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2910 6.0036 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2218 5.1538 -0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9617 3.8022 -0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3503 -10.5107 -2.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0002 -12.0171 -2.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9036 -10.5485 -3.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5805 -13.0021 -2.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2475 -13.9473 -3.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1005 -12.5913 -5.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2922 -10.2874 -6.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6315 -9.3393 -4.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5530 -8.7053 -1.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0303 -7.1968 0.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7323 -10.0203 3.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3682 -11.3215 3.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1876 -13.0547 2.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7818 -12.1080 3.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5741 -7.9742 4.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1175 -6.2345 1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5325 -3.7778 0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1103 -4.5092 -0.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3472 1.9543 0.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1178 3.7685 0.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3717 6.1734 0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4998 7.0609 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1544 5.5496 -0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6889 3.1400 -1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 8 2 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 47 1 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 20 2 3 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 29 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 58 1 0 0 0 0 35 36 1 0 0 0 0 35 59 1 0 0 0 0 36 37 2 0 0 0 0 36 60 1 0 0 0 0 37 38 1 0 0 0 0 37 61 1 0 0 0 0 38 62 1 0 0 0 0 M END > ZINC03987405 $$$$ ZINC03987410 -OEChem-08230709453D 62 65 0 1 0 0 0 0 0999 V2000 -3.7277 -9.7731 -2.8725 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4915 -10.5305 -2.3835 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6354 -9.8561 -2.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2064 -11.6808 -3.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9234 -12.8570 -3.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6648 -13.9107 -4.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6827 -13.7914 -5.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9624 -12.6169 -5.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2239 -11.5617 -4.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7297 -11.0312 -1.0665 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5202 -10.1736 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0210 -8.9027 -0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8111 -8.0270 0.7656 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0909 -8.4229 2.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5936 -9.7029 2.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8068 -10.5732 1.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2960 -11.8198 1.5075 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5670 -12.1626 2.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8619 -7.4902 3.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6517 -6.2317 2.9574 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0765 -5.6662 1.7481 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7525 -4.3926 1.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0930 -3.7358 2.2272 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2094 -3.7843 0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7186 -2.3623 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5959 -1.8833 -0.4392 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3330 -0.6498 -0.4379 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1729 0.2438 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4910 -0.8420 0.6048 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0599 1.6260 0.1565 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0402 2.2445 -0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9337 1.5933 -0.8218 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1604 3.7144 -0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8663 4.4658 0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7452 5.8369 0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3855 6.4687 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4043 5.7305 -0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2985 4.3582 -0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5460 -9.3911 -3.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5838 -10.4475 -2.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9339 -8.9411 -2.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6879 -12.9516 -2.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2278 -14.8282 -3.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4784 -14.6158 -5.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1951 -12.5237 -5.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6609 -10.6442 -4.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8002 -8.5971 -1.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4267 -7.0366 0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8148 -10.0118 3.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6482 -12.0930 3.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3081 -11.4749 3.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9515 -13.1814 2.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8692 -7.8543 4.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6037 -6.1913 1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2985 -3.7963 0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8058 -4.3610 -0.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7746 2.1460 0.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7515 3.9743 0.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5368 6.4190 0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4735 7.5428 0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2845 6.2298 -0.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0943 3.7832 -1.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 8 2 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 47 1 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 20 2 3 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 29 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 58 1 0 0 0 0 35 36 1 0 0 0 0 35 59 1 0 0 0 0 36 37 2 0 0 0 0 36 60 1 0 0 0 0 37 38 1 0 0 0 0 37 61 1 0 0 0 0 38 62 1 0 0 0 0 M END > ZINC03987410 $$$$ ZINC03989354 -OEChem-08230709453D 63 65 0 0 0 0 0 0 0999 V2000 1.5851 1.7531 0.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1570 1.2102 1.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1827 -0.2504 0.9029 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4138 -1.0708 2.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9122 -1.2956 2.8238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0495 -0.9741 -0.5684 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5229 -2.2877 -0.3046 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7750 -0.0487 -1.3662 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5353 -1.1511 -1.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0325 -0.1447 -2.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2779 -0.2735 -2.7157 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0284 -1.4123 -2.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5306 -2.4335 -1.6961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2752 -2.2947 -1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3288 -3.6564 -1.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8924 -4.5445 -0.7619 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5403 -3.7872 -2.0445 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2969 -4.9464 -1.8288 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4172 -5.1175 -2.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9586 -4.0227 -3.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8549 -3.1216 -2.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3113 -2.0821 -1.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1330 -1.2585 -1.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4993 -1.4682 -1.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0435 -2.5042 -1.7858 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2213 -3.3310 -2.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1595 -6.3823 -2.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3073 -6.6140 -3.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9972 -7.7997 -2.9394 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5572 -8.7623 -2.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4228 -8.5453 -1.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7211 -7.3573 -1.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6097 -7.1406 -0.6613 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2357 -8.0487 -3.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5660 2.8398 1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1794 1.3378 1.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0272 1.4684 -0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4373 1.6255 0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2851 1.4949 1.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8329 -2.0323 1.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1113 -0.5595 2.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7403 -1.9060 3.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3313 -0.3341 3.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6097 -1.8069 2.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4473 0.7470 -2.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6617 0.5173 -3.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9986 -1.5135 -2.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8842 -3.0813 -0.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8884 -3.0787 -2.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5293 -4.4637 -4.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1311 -3.4415 -3.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2442 -1.9157 -1.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7079 -0.4489 -0.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1417 -0.8225 -0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1110 -2.6678 -1.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6464 -4.1404 -3.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6540 -5.8656 -3.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1034 -9.6882 -1.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0856 -9.3011 -0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7902 -7.4421 -1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1098 -7.6866 -3.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3401 -9.1178 -3.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1530 -7.5218 -4.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 40 1 0 0 0 0 4 41 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 6 7 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 11 46 1 0 0 0 0 12 13 2 0 0 0 0 12 47 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 48 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 24 25 2 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 34 1 0 0 0 0 30 31 2 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 33 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 M END > ZINC03989354 $$$$ ZINC03991072 -OEChem-08230709453D 66 69 0 0 0 0 0 0 0999 V2000 -6.0150 5.4932 -1.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2260 5.2683 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5822 4.7652 0.1988 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6815 5.7045 0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8031 5.9817 1.9341 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8267 3.3923 0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7804 2.5021 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0145 1.1451 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3061 0.6586 0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3604 1.5569 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1137 2.9180 0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6188 1.0917 0.6182 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5601 -0.7920 0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6035 -1.6198 0.4750 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4083 -1.1417 1.0281 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3746 -1.9830 1.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4791 -3.1543 0.9300 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0890 -1.4687 1.8234 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9035 -2.8290 1.9657 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5349 -1.9699 2.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6577 -0.6873 2.9062 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6460 0.0324 3.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7753 1.4007 3.7008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2717 2.0885 4.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4659 1.4482 4.5518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6229 0.1108 4.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5708 -0.6159 3.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6821 -2.0539 3.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7045 -2.6669 3.7267 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3934 -2.6725 2.9396 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3372 -4.0433 2.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7168 -4.9689 3.6198 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6644 -6.3194 3.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2252 -6.7508 2.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1584 -5.8320 1.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1036 -4.4796 1.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5215 -3.4788 0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7398 6.2215 -1.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0059 5.8675 -1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1488 4.5509 -2.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0921 6.2106 0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5011 4.5400 0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4814 6.6375 -0.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6130 5.2729 0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6211 6.6805 2.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0032 5.0487 2.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8717 6.4133 2.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7819 2.8767 -0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2005 0.4571 -0.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9227 3.6123 0.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8023 0.8551 1.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5421 -1.1674 -0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3248 -0.2052 1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2865 -1.0539 2.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6757 -0.6924 1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6965 1.9125 3.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1693 3.1455 4.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2797 2.0130 4.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5548 -0.3791 4.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0559 -4.6327 4.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9630 -7.0395 4.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1816 -7.8077 1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5015 -6.1720 0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5866 -3.2703 0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3238 -3.8858 -0.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0436 -2.5563 0.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 8 49 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 50 1 0 0 0 0 12 51 1 0 0 0 0 13 14 2 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 53 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 20 1 0 0 0 0 20 30 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 25 26 2 0 0 0 0 25 58 1 0 0 0 0 26 27 1 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 60 1 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 34 35 2 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 36 37 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 M END > ZINC03991072 $$$$ ZINC03991931 -OEChem-08230709453D 63 67 0 0 0 0 0 0 0999 V2000 -10.4921 1.1430 -3.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3933 0.1285 -3.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5085 0.6795 -2.1989 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4685 -0.0998 -1.7984 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3055 -1.3635 -2.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2355 -2.1614 -1.9206 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3386 -1.6799 -0.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5047 -0.4162 -0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5672 0.3758 -0.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7296 1.6186 -0.3223 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0569 -3.5101 -2.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1462 -4.3007 -2.0083 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2102 -3.8133 -1.0869 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0553 -3.1711 -1.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3466 -2.8190 -0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1468 -3.2809 0.8692 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3338 -3.9127 0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2478 -4.4293 1.0792 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0872 -4.3726 2.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0601 -4.9217 3.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8883 -4.8605 4.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7587 -4.2588 5.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7969 -3.7167 4.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9389 -3.7610 2.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9984 -3.2310 2.1776 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1013 -2.1425 -0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0626 -2.7783 -0.2242 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0673 -0.7961 -0.1765 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1591 -0.1254 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2782 -0.6784 0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4877 -0.0139 0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5858 1.2008 -0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4737 1.7541 -0.9223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2609 1.0945 -0.8782 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 3.0780 -1.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9076 1.9227 -0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6480 -2.9112 -2.7049 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.1670 0.7227 -4.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0510 1.3743 -2.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0410 2.0549 -3.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8344 -0.1028 -4.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8444 -0.7834 -2.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0033 -1.7332 -3.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5132 -2.2959 -0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8087 -0.0436 0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2774 1.6401 0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6839 -3.8404 -3.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9412 -5.3906 2.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6381 -5.2839 5.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6457 -4.2222 6.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9271 -3.2534 4.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8935 -0.2922 -0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2022 -1.6268 0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3581 -0.4432 0.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6063 1.5250 -1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3779 3.8860 -0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5931 3.1926 -2.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8649 3.1130 -2.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4598 1.6077 -1.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7330 2.9977 -0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4861 1.6849 0.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8097 -2.4499 -2.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1983 -3.1888 -3.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 10 46 1 0 0 0 0 11 12 2 0 0 0 0 11 47 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 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 26 1 0 0 0 0 16 25 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 22 23 2 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 33 2 0 0 0 0 32 36 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 34 55 1 0 0 0 0 35 56 1 0 0 0 0 35 57 1 0 0 0 0 35 58 1 0 0 0 0 36 59 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 M END > ZINC03991931 $$$$ ZINC03992767 -OEChem-08230709453D 59 62 0 0 0 0 0 0 0999 V2000 8.8376 8.0010 1.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2713 7.7269 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5288 7.2132 -0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9276 6.9618 -1.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 7.2232 -2.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8089 7.7317 -2.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4076 7.9907 -1.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1317 8.5116 -0.8152 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9499 9.8519 -0.7744 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8772 10.6202 -0.9525 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5926 10.3459 -0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3034 11.7085 -0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0218 12.1145 -0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0078 11.1853 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2632 9.8441 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5631 9.3972 -0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8594 8.0784 -0.3794 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0794 7.6617 -0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3766 5.9261 -0.6786 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7060 5.3089 -0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7170 3.8019 -0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7525 3.2040 -0.5680 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5763 3.1185 -0.1440 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5864 1.7176 -0.1517 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4709 1.0600 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2008 1.7102 -0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1962 2.7908 -1.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 3.3983 -1.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1885 2.9348 -1.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1972 1.8668 -0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0091 1.2481 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 0.1980 0.9647 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5012 1.3741 0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7339 2.0155 1.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8435 2.6734 1.8953 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3570 7.1133 1.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7088 8.2551 2.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1335 8.8330 1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2010 7.0075 0.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9112 6.5602 -1.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3834 7.0251 -3.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1375 7.9314 -3.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0857 12.4379 -0.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7956 13.1695 -0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0028 11.5279 0.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4650 9.1329 0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0288 5.6716 -1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3694 5.6644 0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7483 3.5967 0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4734 0.0364 0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1246 3.1528 -1.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 4.2364 -2.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1175 3.4134 -1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1358 0.4446 1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3165 1.6369 -0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4608 0.2911 0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9860 1.9328 2.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5915 2.7561 1.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0103 3.1331 2.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 40 1 0 0 0 0 5 6 2 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 8 18 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 14 15 2 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 24 25 2 3 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 34 35 2 0 0 0 0 34 57 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 M END > ZINC03992767 $$$$ ZINC03992798 -OEChem-08230709453D 63 67 0 0 0 0 0 0 0999 V2000 6.9514 1.1794 -7.5532 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5354 1.3132 -6.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2424 1.9170 -6.0119 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7220 2.1092 -4.7702 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4397 1.7255 -3.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9021 1.9249 -2.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6392 2.5066 -2.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9314 2.8916 -3.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4655 2.6934 -4.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7611 3.0696 -5.7243 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6628 1.5172 -1.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0784 1.4752 -0.0256 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6911 1.6482 0.0657 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0801 2.7464 0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6971 2.6077 0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4337 1.2998 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7546 0.7294 -0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8408 -0.4553 -0.9342 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7259 -1.1271 -1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8088 -2.3945 -1.8543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6709 -3.0702 -2.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5839 -2.5257 -1.9017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7044 -1.3032 -1.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4499 -0.5737 -0.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 0.6300 -0.4005 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7309 3.5422 0.9873 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3110 4.3984 0.2298 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2774 3.4829 2.2551 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5941 4.4669 2.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6801 5.6937 2.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5419 6.6629 2.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3193 6.4131 3.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2362 5.1931 4.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3796 4.2176 3.8505 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2937 2.8861 4.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6358 7.9941 1.8606 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7363 3.8345 1.1098 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9843 2.1670 -8.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9376 0.7188 -7.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2285 0.5569 -8.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2582 1.9356 -5.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5025 0.3255 -5.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4139 1.2729 -3.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2191 2.6579 -1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9569 3.3445 -3.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1819 2.3795 -6.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7063 1.2535 -1.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7737 -2.8301 -2.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7409 -4.0424 -2.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4724 -3.0817 -2.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6832 -0.8934 -1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5555 2.7577 2.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0738 5.8890 1.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9926 7.1729 4.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8446 5.0012 5.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5279 2.9316 5.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2564 2.6519 5.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0347 2.1117 3.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4049 7.9457 1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8944 8.7675 2.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6761 8.2318 1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7060 3.8582 1.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2307 4.5806 1.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 10 46 1 0 0 0 0 11 12 2 0 0 0 0 11 47 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 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 26 1 0 0 0 0 16 25 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 22 23 2 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 36 1 0 0 0 0 32 33 2 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 34 35 1 0 0 0 0 35 56 1 0 0 0 0 35 57 1 0 0 0 0 35 58 1 0 0 0 0 36 59 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 M END > ZINC03992798 $$$$ ZINC03992850 -OEChem-08230709453D 59 62 0 0 0 0 0 0 0999 V2000 11.5674 6.1005 -1.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2283 6.7321 -1.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6130 7.5041 -2.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3859 8.0847 -2.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7701 7.8925 -1.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3931 7.1214 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6175 6.5388 -0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5255 8.4800 -0.8265 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4681 9.7160 -0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4816 10.3329 -0.0060 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1385 10.2860 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9745 11.5520 0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7133 12.0353 0.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5968 11.2794 0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7286 10.0359 -0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0045 9.5138 -0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1810 8.2890 -0.9141 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3776 7.7997 -1.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5145 6.1939 -1.8392 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7617 5.7801 -2.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6299 4.4078 -2.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6235 3.7719 -2.9123 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4083 3.8869 -2.8585 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2858 2.6110 -3.4243 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1164 2.1608 -3.7627 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0081 3.1003 -4.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2757 4.4195 -4.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7658 5.2951 -4.6068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0766 4.8694 -4.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3545 3.5669 -4.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3202 2.6754 -3.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5923 1.3951 -3.5088 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7847 3.1155 -3.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2020 3.2332 -2.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2650 3.9289 -2.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3616 6.7843 -1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6562 5.1715 -1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6530 5.8887 -2.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0927 7.6536 -3.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9060 8.6879 -3.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9188 6.9741 0.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1004 5.9350 0.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8370 12.1464 0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5841 13.0159 1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6101 11.6803 0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8516 9.4595 -0.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2806 6.5127 -2.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2827 5.7910 -1.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6139 4.3953 -2.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9555 1.0976 -3.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2967 4.7543 -4.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5582 6.3160 -4.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8865 5.5604 -4.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6709 1.2646 -2.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4290 3.7421 -4.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8730 2.0774 -4.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6248 2.7441 -1.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5641 4.0132 -1.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8423 4.4180 -2.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 40 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 41 1 0 0 0 0 7 42 1 0 0 0 0 8 18 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 14 15 2 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 24 25 2 3 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 34 35 2 0 0 0 0 34 57 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 M END > ZINC03992850 $$$$ ZINC03992884 -OEChem-08230709453D 60 63 0 0 0 0 0 0 0999 V2000 11.9945 5.3725 -0.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4023 6.1650 -2.0215 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1995 6.7362 -1.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5689 7.5182 -2.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3473 8.0986 -2.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7501 7.8994 -1.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3843 7.1214 -0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6034 6.5372 -0.5103 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5095 8.4885 -0.9055 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4620 9.7214 -0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4799 10.3354 -0.0867 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1363 10.2906 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9811 11.5532 0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7236 12.0362 0.7329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6019 11.2834 0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7249 10.0432 -0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9971 9.5213 -0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1636 8.3048 -0.9602 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3556 7.8134 -1.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4774 6.2116 -1.9170 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7210 5.8038 -2.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5765 4.4355 -2.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5639 3.7985 -2.9915 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3501 3.9195 -2.9049 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2157 2.6474 -3.4764 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0402 2.2025 -3.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0687 3.1467 -4.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1972 4.4672 -4.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8448 5.3471 -4.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1548 4.9243 -4.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4311 3.6204 -4.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3962 2.7247 -3.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6667 1.4430 -3.5120 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8603 3.1723 -3.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2564 3.2825 -2.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3126 3.9792 -2.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1579 5.9893 -0.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3287 4.5469 -0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9485 4.9768 -1.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0338 7.6733 -3.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8567 8.7076 -3.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9223 6.9698 0.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0949 5.9286 0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8478 12.1452 0.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6012 13.0139 1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6180 11.6843 0.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8439 9.4688 -0.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2327 6.5416 -2.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2562 5.8102 -1.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5605 4.4288 -2.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8748 1.1404 -3.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2175 4.7998 -4.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6384 6.3691 -4.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9652 5.6187 -4.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7319 1.3070 -2.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5116 3.8044 -4.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9563 2.1363 -4.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6695 2.7871 -1.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5965 4.0582 -1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8995 4.4746 -2.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 41 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 43 1 0 0 0 0 9 19 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 45 1 0 0 0 0 15 16 2 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 25 26 2 3 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 31 2 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 33 55 1 0 0 0 0 34 35 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 35 36 2 0 0 0 0 35 58 1 0 0 0 0 36 59 1 0 0 0 0 36 60 1 0 0 0 0 M END > ZINC03992884 $$$$ ZINC03997750 -OEChem-08230709453D 62 64 0 0 0 0 0 0 0999 V2000 16.0899 1.1334 4.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7476 0.7067 3.9436 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4427 -0.6380 3.8381 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2133 -1.0326 3.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2826 -0.0769 2.9605 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5942 1.2730 3.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8234 1.6607 3.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0385 -0.4724 2.4638 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1023 0.5306 1.9502 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8938 -0.1597 1.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7774 -1.3631 1.4715 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9425 0.5600 0.7449 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8709 -0.0903 0.1190 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0165 0.5924 -0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2807 2.0093 -0.8875 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5928 2.4860 -0.9293 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8334 3.8117 -1.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7789 4.6753 -1.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4758 4.2173 -1.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2163 2.8873 -1.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9360 2.4360 -1.0910 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3577 2.3510 0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9466 2.7554 1.1064 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0104 1.7672 0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3741 1.2085 -0.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1135 0.6573 -0.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5272 0.6682 0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1022 1.2289 1.6232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3649 1.7768 1.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5265 1.2379 2.8291 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1270 1.9278 3.8963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7687 0.1303 0.6399 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8778 1.0236 0.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5041 0.1088 -1.8019 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2520 0.0326 -3.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7979 1.2239 3.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9914 2.0960 4.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4512 0.3890 5.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1669 -1.3805 4.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9757 -2.0829 3.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8745 2.0185 2.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0647 2.7100 3.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7928 -1.4108 2.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7916 1.1873 2.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5906 1.1193 1.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9996 1.5281 0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1119 0.1220 -0.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4180 1.8165 -0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8485 4.1787 -1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9759 5.7130 -1.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6585 4.8971 -1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8686 1.2041 -1.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8526 2.2116 2.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1022 1.4760 4.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2568 2.9758 3.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4794 1.8581 4.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 1.7360 1.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8121 1.5613 -0.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8072 0.4551 0.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3247 -0.5004 -3.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4727 1.0395 -3.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1849 -0.4992 -2.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 40 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 41 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 46 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 18 19 2 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 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 52 1 0 0 0 0 26 27 1 0 0 0 0 26 34 1 0 0 0 0 27 28 2 0 0 0 0 27 32 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 M END > ZINC03997750 $$$$ ZINC04000710 -OEChem-08230709453D 59 63 0 0 0 0 0 0 0999 V2000 0.3724 -2.2223 -3.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6632 -3.0596 -4.0911 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5174 -3.5033 -5.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5998 -3.1448 -6.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7489 -3.6011 -7.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2343 -4.4138 -7.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3465 -4.7735 -7.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4923 -4.3171 -5.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5901 -4.6676 -5.2142 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3013 -5.5691 -7.7956 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0397 -6.0851 -9.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9384 -3.2210 -8.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0272 -2.8592 -7.5892 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 -3.2066 -6.2471 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2965 -2.7250 -5.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0309 -1.9146 -6.1111 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5742 -3.1820 -4.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7477 -2.7887 -3.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0005 -3.2184 -2.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0942 -4.0375 -1.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9318 -4.4353 -2.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6641 -4.0085 -3.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3774 -4.5035 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8216 -3.5415 0.7399 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5365 -3.5962 1.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4293 -4.4157 1.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2686 -4.1279 1.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1558 -3.0596 2.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2587 -2.2026 2.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4050 -2.5114 2.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5902 -1.7614 2.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5985 -0.6466 2.9781 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4609 -0.3237 3.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3087 -1.0626 3.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4901 -2.4686 1.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6337 -2.1502 0.9719 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3219 -2.7566 -3.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4440 -1.3173 -4.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1412 -1.9543 -2.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3562 -2.5132 -5.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1241 -4.7641 -8.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3316 -4.0532 -5.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8427 -5.2595 -9.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1708 -6.7422 -9.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9060 -6.6470 -9.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9039 -3.2434 -9.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6009 -3.7937 -5.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4557 -2.1491 -4.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9077 -2.9146 -1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2307 -5.0784 -1.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7543 -4.3161 -4.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4547 -4.5804 -0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9185 -5.4794 -0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4619 -5.2759 0.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4179 -4.7831 1.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2381 -2.8773 3.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4822 -0.0295 3.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4901 0.5509 4.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4521 -0.7741 4.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 42 1 0 0 0 0 10 11 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 13 2 3 0 0 0 12 46 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 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 48 1 0 0 0 0 19 20 1 0 0 0 0 19 49 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 35 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 29 2 0 0 0 0 28 56 1 0 0 0 0 29 34 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 35 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 33 34 2 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 35 36 2 0 0 0 0 M END > ZINC04000710 $$$$ ZINC04003689 -OEChem-08230709453D 66 70 0 1 0 0 0 0 0999 V2000 5.1361 18.1415 2.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3090 16.9589 1.6466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9943 17.4067 1.3104 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1256 16.4725 0.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5306 15.1592 0.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6332 14.2001 0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3320 14.5799 -0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0643 15.8913 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8266 16.8413 0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4311 18.1340 0.6250 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0571 12.8021 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1361 11.8049 0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3001 10.3691 -0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3823 9.9095 -0.4615 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2230 9.5813 -0.0323 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9768 10.1518 0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0923 9.4825 0.4697 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2187 8.1731 0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1422 7.4147 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1885 8.1082 -0.2528 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5310 7.9169 -1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1753 7.4703 0.6908 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1089 7.7395 2.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0097 7.1521 2.9144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9854 6.3025 2.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0573 6.0349 1.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1488 6.6216 0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0158 5.1992 0.5909 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9170 4.6314 1.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2670 6.0268 -0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3795 5.5762 -1.3925 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2622 5.1955 0.7952 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2051 3.8122 0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5735 3.0023 1.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5184 1.6364 1.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0912 1.0750 0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7162 1.8792 -0.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7794 3.2452 -0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5618 7.5183 0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6026 11.8835 0.5199 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1992 18.9020 1.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6594 18.5651 3.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1389 17.8000 2.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2459 16.1985 2.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7857 16.5354 0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5367 14.8727 0.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3617 13.8441 -0.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 16.1825 -0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5848 18.6756 -0.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1011 12.5667 -0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3496 8.4066 2.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9532 7.3607 3.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6912 5.8468 3.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2030 6.4152 -0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6293 3.9858 1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4540 5.4294 2.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3550 4.0457 2.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2983 5.5568 1.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1262 3.4401 2.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0271 1.0061 2.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0465 0.0067 0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1587 1.4380 -1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2713 3.8722 -1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6237 7.1103 1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3504 8.2573 0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6829 6.7138 -0.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 46 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 10 49 1 0 0 0 0 11 12 2 0 0 0 0 11 50 1 0 0 0 0 12 40 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 20 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 40 1 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 30 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 36 37 2 0 0 0 0 36 61 1 0 0 0 0 37 38 1 0 0 0 0 37 62 1 0 0 0 0 38 63 1 0 0 0 0 39 64 1 0 0 0 0 39 65 1 0 0 0 0 39 66 1 0 0 0 0 M END > ZINC04003689 $$$$ ZINC04018592 -OEChem-08230709453D 62 65 0 0 0 0 0 0 0999 V2000 7.8594 -5.0235 -4.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2505 -3.6889 -4.7922 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3965 -3.8697 -6.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5808 -3.2133 -4.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2115 -2.6933 -4.5175 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9009 -2.3617 -3.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9582 -1.4583 -2.9649 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6597 -1.1390 -1.7098 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3080 -1.7192 -0.7042 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2461 -2.6259 -0.9537 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5448 -2.9454 -2.2082 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9177 -3.2341 0.0946 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 -2.9241 1.3128 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3513 -3.4164 2.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5390 -4.0806 2.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3793 -4.7854 3.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4343 -5.2859 2.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2738 -4.9075 0.9822 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1424 -4.1953 0.8469 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1686 -5.2293 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5469 -4.9816 0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4025 -5.2985 -0.9429 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9212 -5.8552 -2.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5672 -6.1014 -2.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6843 -5.7942 -1.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9872 -6.1020 -1.4622 Cl 0 0 0 0 0 0 0 0 0 0 0 0 14.8620 -6.1881 -3.2131 N 0 3 0 0 0 0 0 0 0 0 0 0 14.4108 -6.7161 -4.3321 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1501 -5.9562 -3.0669 O 0 5 0 0 0 0 0 0 0 0 0 0 4.6809 -0.2011 -1.4504 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 0.1508 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2599 1.1892 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9344 0.7981 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9327 1.7506 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2565 3.0944 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5820 3.4855 -0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5838 2.5330 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9117 -5.3623 -4.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6324 -5.7642 -4.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7554 -4.8947 -3.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6751 -2.9189 -6.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1695 -4.6105 -6.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4488 -4.2085 -6.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4768 -3.0844 -3.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3538 -3.9540 -4.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8594 -2.2625 -4.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7419 -2.2671 -5.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6058 -3.8931 -0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0134 -3.2987 3.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1934 -4.8873 4.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2498 -5.8643 2.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9274 -4.5449 0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4603 -5.1113 -0.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2026 -6.5342 -3.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2109 0.2250 -2.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2377 0.5510 0.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0115 -0.7387 0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6814 -0.2518 -0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1030 1.4450 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4738 3.8385 -0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8350 4.5353 -0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6194 2.8386 -0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 5 6 1 0 0 0 0 5 47 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 30 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 48 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 49 1 0 0 0 0 15 19 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 17 18 2 0 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 35 36 2 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 36 61 1 0 0 0 0 37 62 1 0 0 0 0 M CHG 2 27 1 29 -1 M END > ZINC04018592 $$$$ ZINC04044580 -OEChem-08230709453D 70 74 0 0 0 0 0 0 0999 V2000 1.8633 4.3608 0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9126 4.4551 1.7703 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5316 3.8717 2.9186 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8148 3.8738 4.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4530 4.4242 4.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1865 4.4246 5.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6351 3.8686 6.4464 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6303 3.3213 6.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3560 3.3161 5.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6009 2.7703 5.2014 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0948 2.2158 6.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4783 1.6616 6.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6410 0.3448 5.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9098 -0.1621 5.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0163 0.6447 5.7894 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8538 1.9599 6.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5848 2.4684 6.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5394 5.0099 5.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2554 4.9275 6.4023 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5716 5.4076 6.4082 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3000 5.4113 7.5813 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8021 4.8417 8.6750 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5012 4.8497 9.8053 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7028 5.4179 9.8399 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2030 5.9825 8.7454 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5016 5.9795 7.6160 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4503 6.5723 8.7815 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.4718 5.6171 9.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8257 6.3269 9.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1407 6.8917 8.0416 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1670 7.8270 7.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8064 7.1324 7.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9817 4.2625 10.9430 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7737 3.5611 10.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4488 2.8382 9.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2530 2.1500 9.6757 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3840 2.1723 10.7512 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7069 2.8867 11.8903 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8989 3.5810 11.9571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0903 3.3140 0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7857 4.8955 0.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3911 4.8057 -0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6856 5.5019 1.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0099 3.9204 1.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8753 4.8533 3.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1998 3.8671 7.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0554 2.8915 7.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1337 2.9936 7.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4319 1.4160 6.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7767 -0.2868 5.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0367 -1.1895 5.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0078 0.2477 5.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7183 2.5903 6.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4578 3.4960 6.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9346 5.5071 4.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9712 5.7375 5.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5366 4.7905 8.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2010 5.2343 10.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7763 7.1194 10.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5969 5.6097 9.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0985 8.6632 8.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4611 8.1949 6.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0500 7.8557 7.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8607 6.3300 6.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4549 4.3369 11.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1289 2.8170 8.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9980 1.5907 8.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4512 1.6302 10.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0260 2.9021 12.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1507 4.1385 12.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 45 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 50 1 0 0 0 0 14 15 1 0 0 0 0 14 51 1 0 0 0 0 15 16 2 0 0 0 0 15 52 1 0 0 0 0 16 17 1 0 0 0 0 16 53 1 0 0 0 0 17 54 1 0 0 0 0 18 19 2 0 0 0 0 18 55 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 56 1 0 0 0 0 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 33 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 27 32 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 34 1 0 0 0 0 33 65 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 66 1 0 0 0 0 36 37 1 0 0 0 0 36 67 1 0 0 0 0 37 38 2 0 0 0 0 37 68 1 0 0 0 0 38 39 1 0 0 0 0 38 69 1 0 0 0 0 39 70 1 0 0 0 0 M END > ZINC04044580 $$$$ ZINC04045764 -OEChem-08230709453D 65 68 0 0 0 0 0 0 0999 V2000 -8.9895 -5.8117 3.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7381 -5.7865 1.8564 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6844 -4.3976 1.3934 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.9089 -3.7244 0.9531 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1024 -3.9483 -0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4678 -3.7162 1.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3060 -4.3581 1.7908 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1011 -3.6916 1.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0431 -2.3663 1.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2155 -1.7189 0.9149 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4198 -2.3991 0.9329 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1677 -0.4298 0.4905 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7565 -1.6503 1.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7050 -0.4188 0.9012 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4684 0.2287 0.7816 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4206 1.5352 0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4512 2.1750 0.3514 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1259 2.1867 0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3186 2.4821 1.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7981 2.2875 2.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1479 2.4912 2.9524 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5952 2.3032 4.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7094 1.9224 5.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3610 1.7225 4.9422 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0947 1.9036 3.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2890 1.3572 6.0861 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7439 0.9383 6.9974 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9002 1.6821 6.5706 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7258 2.5024 -1.0810 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5091 2.1693 -2.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6050 1.6797 -1.9324 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0359 2.3992 -3.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2195 2.9664 -3.7329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6577 3.1725 -5.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1490 2.8294 -6.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3969 2.2725 -5.8784 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8447 2.0553 -4.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0294 -6.8451 3.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1814 -5.2891 3.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9368 -5.3190 3.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5462 -6.3091 1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7907 -6.2792 1.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7625 -4.1324 1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8284 -2.6561 1.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1828 -5.0167 -0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0134 -3.4475 -0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2487 -3.5403 -1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3496 -5.3819 2.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2014 -4.1926 2.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3238 -1.9047 0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0131 -0.3339 -0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8556 -2.1491 1.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6465 -0.2634 0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6790 2.8564 1.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8395 2.7915 2.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6380 2.4567 4.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1380 1.7488 3.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 -0.1331 6.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4786 1.1978 8.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1154 2.9611 -1.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8483 3.2388 -2.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6306 3.6072 -5.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1968 2.9974 -7.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0216 2.0069 -6.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8190 1.6206 -4.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 8 49 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 50 1 0 0 0 0 12 51 1 0 0 0 0 13 14 2 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 53 1 0 0 0 0 16 17 2 0 0 0 0 16 18 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 54 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 22 56 1 0 0 0 0 23 28 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 57 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 61 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 35 36 2 0 0 0 0 35 63 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 M END > ZINC04045764 $$$$ ZINC04063895 -OEChem-08230709453D 63 65 0 1 0 0 0 0 0999 V2000 15.7665 -2.3417 -2.8394 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6456 -1.1739 -1.8583 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1867 0.0194 -2.5736 N 0 0 0 0 0 0 0 0 0 0 0 0 16.1617 0.9382 -3.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5399 2.0105 -2.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8217 0.2806 -2.6903 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3879 1.4141 -3.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0406 1.6754 -3.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1089 0.7998 -2.9223 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5487 -0.3354 -2.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8975 -0.5927 -2.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6664 1.0762 -3.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8025 0.2621 -2.5200 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4314 0.5248 -2.6368 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5344 -0.3206 -2.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9144 -1.3089 -1.4995 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0595 -0.0380 -2.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3006 -1.0963 -1.5461 N 0 0 3 0 0 0 0 0 0 0 0 0 3.9962 -2.2769 -2.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8869 -3.3429 -2.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5802 -4.5107 -2.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3931 -4.6157 -3.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 -3.5547 -3.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8050 -2.3857 -2.9335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8562 -1.2503 -2.9651 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7558 -1.3900 -3.4682 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1757 -0.1761 -2.4880 O 0 5 0 0 0 0 0 0 0 0 0 0 3.8037 -0.8928 0.0204 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7526 -0.0351 0.6393 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5056 -2.1880 0.5234 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2807 -0.0081 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0838 -0.6958 -0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1110 -0.0017 -0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1090 1.3802 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0878 2.0679 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2827 1.3738 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1079 -3.2296 -2.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7940 -2.5398 -3.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4837 -2.0877 -3.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6180 -0.9759 -1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9283 -1.4279 -1.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0535 0.3833 -3.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7258 1.4129 -4.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2653 2.6941 -2.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6481 2.5653 -1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9758 1.5358 -1.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1084 2.0903 -3.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7045 2.5558 -4.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8318 -1.0117 -1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2380 -1.4716 -1.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3281 1.9561 -3.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1276 1.3151 -3.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7842 -0.0061 -3.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8326 0.9219 -1.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8160 -3.2599 -1.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2702 -5.3412 -2.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1578 -5.5284 -4.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5811 -3.6398 -4.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0823 -1.7754 -0.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0460 -0.5390 -0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0423 1.9226 -0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0894 3.1475 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2177 1.9111 0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 5 44 1 0 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 8 48 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 49 1 0 0 0 0 11 50 1 0 0 0 0 12 13 2 0 0 0 0 12 51 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 52 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 19 1 0 0 0 0 18 28 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 22 23 2 0 0 0 0 22 57 1 0 0 0 0 23 24 1 0 0 0 0 23 58 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 28 29 2 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 35 2 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC04063895 $$$$ ZINC04081297 -OEChem-08230709453D 70 73 0 1 0 0 0 0 0999 V2000 -1.7868 0.2731 2.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2278 0.3146 1.2326 N 0 0 3 0 0 0 0 0 0 0 0 0 0.1580 0.7420 1.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1981 2.2565 0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6454 2.7029 0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6838 4.1531 0.3913 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8618 4.7729 0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8933 4.1279 0.1579 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9003 6.2267 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0397 7.2976 0.9822 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0220 8.4163 0.3024 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8947 8.2396 -0.8835 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8080 6.9441 -1.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6485 6.3900 -2.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5841 5.4784 -3.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4298 4.9623 -4.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3434 5.3506 -5.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4150 6.2555 -4.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5587 6.7698 -3.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5626 7.7294 -2.8388 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.3179 8.1541 -3.5654 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6233 8.0943 -1.6784 O 0 5 0 0 0 0 0 0 0 0 0 0 2.1937 4.8421 -6.3827 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0584 5.2826 -7.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3377 4.0756 -4.8376 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4259 3.7228 -3.9811 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1742 7.1395 2.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4957 6.1139 3.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6274 5.9659 4.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4260 6.8437 5.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0982 7.8700 4.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9750 8.0196 3.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5497 6.6986 6.5378 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8309 5.6219 7.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0162 -0.0534 0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4896 -0.0092 -1.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2704 -0.3783 -2.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5783 -0.7815 -2.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1073 -0.8217 -0.7478 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3304 -0.4589 0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2405 1.2358 2.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5439 -0.5089 2.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9917 0.0616 3.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5652 0.2406 0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7532 0.4823 1.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3971 2.5162 -0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2092 2.7579 1.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2406 2.4432 1.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0527 2.2016 -0.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8615 4.6673 0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4251 5.1784 -2.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5753 6.5538 -5.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1044 6.3642 -7.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0586 4.8016 -8.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1462 5.0182 -6.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9958 4.6174 -3.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0379 3.2714 -3.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0739 3.0103 -4.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8712 5.4334 2.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1059 5.1688 4.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7182 8.5513 5.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4979 8.8179 2.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0166 5.6194 8.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7641 5.7484 6.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1640 4.6766 6.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4696 0.3098 -1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8603 -0.3481 -3.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1881 -1.0654 -2.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1291 -1.1374 -0.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7443 -0.4902 1.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 5 6 1 0 0 0 0 5 48 1 0 0 0 0 5 49 1 0 0 0 0 6 7 1 0 0 0 0 6 50 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 13 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 17 18 2 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 23 24 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 33 34 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 66 1 0 0 0 0 37 38 1 0 0 0 0 37 67 1 0 0 0 0 38 39 2 0 0 0 0 38 68 1 0 0 0 0 39 40 1 0 0 0 0 39 69 1 0 0 0 0 40 70 1 0 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC04081297 $$$$ ZINC04146263 -OEChem-08230709453D 70 73 0 1 0 0 0 0 0999 V2000 -1.8592 -2.4764 -5.9741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5525 -3.1995 -5.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0496 -2.6042 -4.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3562 -3.3273 -4.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8735 -2.8377 -2.7496 N 0 0 2 0 0 0 0 0 0 0 0 0 3.3031 -3.1438 -2.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1006 -2.2640 -3.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5172 -1.0131 -3.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2247 -0.5655 -4.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1981 -1.5697 -5.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5208 -2.5981 -4.7654 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1429 -3.3594 -1.6864 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0836 -4.7332 -1.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3555 -5.2517 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3204 -4.4045 0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2665 -3.0337 0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4688 -2.4994 -0.8068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5307 -1.0397 -1.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1714 -0.5782 -1.9295 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1229 -0.2169 -0.1609 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0615 1.2336 -0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8828 1.9308 0.7288 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8186 3.4456 0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0567 -4.9410 1.4972 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0771 -6.2190 1.2361 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3126 -7.2217 0.5808 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7527 -6.4566 2.4634 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2984 -5.6836 0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3822 -6.2650 -1.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3457 -5.8597 -2.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2229 -4.8618 -1.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1629 -4.2337 -0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1871 -4.6506 0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1269 -4.0217 1.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0037 -3.0239 1.9781 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9630 -2.6138 1.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0511 -3.1994 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2881 -2.9004 -6.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5616 -2.5974 -5.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6586 -1.4161 -6.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1499 -3.0785 -6.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7531 -4.2598 -5.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6528 -2.7252 -3.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2501 -1.5439 -4.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0884 -3.1338 -4.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1711 -4.3994 -3.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6125 -2.9613 -1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4776 -4.1899 -2.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3439 -0.4571 -2.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6957 0.3979 -4.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6493 -1.5537 -6.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6055 -5.3971 -2.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3099 -6.3208 -0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7912 -2.3781 0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6340 -0.5850 0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9753 1.5647 -0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4674 1.4848 -1.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9196 1.5997 0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4769 1.6796 1.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2182 3.7767 0.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2245 3.6969 -0.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4037 3.9424 1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9692 -4.5642 2.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6950 -7.0558 -1.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3940 -6.3408 -3.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9614 -4.5548 -2.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3884 -4.3285 2.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9552 -2.5424 2.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6469 -1.8194 1.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7993 -2.8709 -0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 4 5 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 47 1 0 0 0 0 6 48 1 0 0 0 0 7 11 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 49 1 0 0 0 0 9 10 2 0 0 0 0 9 50 1 0 0 0 0 10 11 1 0 0 0 0 10 51 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 14 53 1 0 0 0 0 15 16 2 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 54 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 23 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 25 1 0 0 0 0 24 63 1 0 0 0 0 25 26 2 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 64 1 0 0 0 0 30 31 1 0 0 0 0 30 65 1 0 0 0 0 31 32 2 0 0 0 0 31 66 1 0 0 0 0 32 37 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 67 1 0 0 0 0 35 36 1 0 0 0 0 35 68 1 0 0 0 0 36 37 2 0 0 0 0 36 69 1 0 0 0 0 37 70 1 0 0 0 0 M END > ZINC04146263 $$$$ ZINC04146270 -OEChem-08230709453D 67 69 0 1 0 0 0 0 0999 V2000 -2.1026 -1.8597 -5.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7752 -2.6137 -5.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0765 -1.9988 -4.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4039 -2.7528 -4.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1765 -2.2327 -3.0865 N 0 0 2 0 0 0 0 0 0 0 0 0 3.5975 -2.5832 -3.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2244 -1.7566 -4.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 -0.5619 -4.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2639 -0.1496 -5.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9114 -1.1171 -6.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2872 -2.0906 -5.6042 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6552 -2.6873 -1.8791 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5975 -4.0497 -1.6141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0757 -4.5016 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6084 -3.5984 0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6634 -2.2382 0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1905 -1.7711 -0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2521 -0.3231 -1.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7113 0.0799 -2.2461 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7994 0.5539 -0.2769 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8606 1.9927 -0.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2877 2.7595 0.6478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3517 4.2621 0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0806 -4.0676 1.7390 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0162 -5.3083 1.7376 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4716 -6.3309 0.9149 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3772 -5.5329 3.0935 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4639 -4.7230 0.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4164 -4.0128 1.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5500 -3.5497 0.9866 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7358 -3.8052 -0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7856 -4.5195 -1.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6499 -4.9788 -0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9739 -3.3045 -1.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7094 -2.2978 -6.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6356 -1.9326 -4.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9086 -0.8117 -5.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2423 -2.5409 -6.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9692 -3.6618 -5.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4565 -2.0716 -3.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2705 -0.9507 -4.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9721 -2.6140 -5.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2081 -3.8146 -4.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1056 -2.3833 -2.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6905 -3.6411 -3.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9388 -0.0211 -3.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7850 0.7665 -5.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1025 -1.1139 -7.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9578 -4.7568 -2.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0298 -5.5622 -0.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3002 -1.5390 1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4331 0.2324 0.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8976 2.2889 -0.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2774 2.2207 -1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7492 2.4633 0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8710 2.5315 1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3886 4.5584 0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2316 4.4901 -0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0565 4.8084 1.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3574 -3.6659 2.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2732 -3.8167 2.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2922 -2.9914 1.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9307 -4.7191 -2.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9077 -5.5372 -0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7577 -4.0592 -0.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3140 -2.3857 -0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7456 -3.1064 -2.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 6 45 1 0 0 0 0 7 11 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 10 2 0 0 0 0 9 47 1 0 0 0 0 10 11 1 0 0 0 0 10 48 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 49 1 0 0 0 0 14 15 1 0 0 0 0 14 50 1 0 0 0 0 15 16 2 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 25 1 0 0 0 0 24 60 1 0 0 0 0 25 26 2 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 61 1 0 0 0 0 30 31 1 0 0 0 0 30 62 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 63 1 0 0 0 0 33 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 M END > ZINC04146270 $$$$ ZINC04146315 -OEChem-08230709453D 64 66 0 1 0 0 0 0 0999 V2000 -2.1023 -1.8590 -5.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7749 -2.6131 -5.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0768 -1.9983 -4.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 -2.7523 -4.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1767 -2.2323 -3.0869 N 0 0 2 0 0 0 0 0 0 0 0 0 3.5978 -2.5829 -3.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2247 -1.7564 -4.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8215 -0.5617 -4.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2644 -0.1494 -5.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9118 -1.1168 -6.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2875 -2.0903 -5.6045 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6554 -2.6870 -1.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5976 -4.0493 -1.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0757 -4.5013 -0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6085 -3.5980 0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6636 -2.2379 0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1907 -1.7707 -0.9244 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2524 -0.3227 -1.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7117 0.0803 -2.2464 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7998 0.5543 -0.2772 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8611 1.9931 -0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2882 2.7599 0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 4.2625 0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0806 -4.0672 1.7385 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0163 -5.3079 1.7370 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4717 -6.3305 0.9143 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3773 -5.5324 3.0929 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4639 -4.7224 0.9208 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4161 -4.0122 1.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5496 -3.5483 0.9877 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7364 -3.8043 -0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7846 -4.5202 -1.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6494 -4.9785 -0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8464 -3.3553 -0.9860 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6353 -1.9319 -4.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9082 -0.8110 -5.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7091 -2.2971 -6.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2419 -2.5402 -6.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9690 -3.6611 -5.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4562 -2.0711 -3.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2709 -0.9502 -4.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9724 -2.6135 -5.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2083 -3.8141 -4.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1058 -2.3830 -2.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6907 -3.6408 -3.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9392 -0.0209 -3.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7855 0.7667 -5.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1029 -1.1136 -7.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9579 -4.7565 -2.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0298 -5.5618 -0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3004 -1.5386 1.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4334 0.2328 0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8981 2.2892 -0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2779 2.2211 -1.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7488 2.4637 0.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8714 2.5318 1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3892 4.5587 0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2310 4.4906 -0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0559 4.8088 1.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3574 -3.6656 2.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2721 -3.8162 2.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2914 -2.9900 1.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9291 -4.7201 -2.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9066 -5.5367 -0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 6 45 1 0 0 0 0 7 11 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 10 2 0 0 0 0 9 47 1 0 0 0 0 10 11 1 0 0 0 0 10 48 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 49 1 0 0 0 0 14 15 1 0 0 0 0 14 50 1 0 0 0 0 15 16 2 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 25 1 0 0 0 0 24 60 1 0 0 0 0 25 26 2 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 61 1 0 0 0 0 30 31 1 0 0 0 0 30 62 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 63 1 0 0 0 0 33 64 1 0 0 0 0 M END > ZINC04146315 $$$$ ZINC04146347 -OEChem-08230709453D 68 71 0 1 0 0 0 0 0999 V2000 -0.3610 0.2834 -4.9135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0767 -0.3328 -3.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6850 0.6745 -2.6785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9694 0.0583 -1.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7912 0.9835 -0.5156 N 0 0 2 0 0 0 0 0 0 0 0 0 2.4654 0.2798 0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5664 -0.5850 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8486 -0.2150 -0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5278 -1.3281 -0.6887 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -2.3118 -0.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4350 -1.8579 -0.3817 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0274 2.0429 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0568 1.7985 0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8180 2.8475 1.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5007 4.1577 0.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5759 4.4176 0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3496 3.3607 -0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4989 3.6296 -1.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6394 2.9919 -2.3011 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3937 4.5821 -0.9461 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 5.2809 0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6577 5.1648 1.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7612 5.6885 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8132 4.8373 -1.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4749 4.9458 -1.8722 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2767 5.2158 1.4134 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7775 5.5053 0.7762 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4598 4.2589 0.7616 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2909 6.6470 1.4486 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5475 5.9732 -0.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2742 7.2899 -1.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0885 7.6560 -2.5471 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1869 6.7074 -3.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4657 5.3918 -3.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6458 5.0246 -1.9076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9037 -0.4342 -5.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9626 1.1838 -4.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5806 0.5395 -5.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5249 -1.2333 -3.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0183 -0.5890 -3.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0834 1.5750 -2.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6267 0.9307 -3.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5035 -0.8832 -1.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0281 -0.1256 -0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8901 1.0079 1.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7447 -0.3448 1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2769 0.7479 0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5746 -1.3787 -0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8126 -3.3005 -1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3070 0.7846 1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6623 2.6512 1.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8181 5.4350 -0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0650 6.3310 0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5255 4.8218 0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8539 4.1211 1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6368 5.7568 1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7208 5.6327 0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5514 6.7247 -0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9984 3.7967 -0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6146 5.1962 -1.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4708 4.2655 -2.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3305 5.9691 -2.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9351 5.7792 2.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2018 8.0318 -0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8703 8.6838 -2.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0455 6.9941 -4.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5426 4.6507 -4.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8637 3.9967 -1.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 6 46 1 0 0 0 0 7 11 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 47 1 0 0 0 0 9 10 2 0 0 0 0 9 48 1 0 0 0 0 10 11 1 0 0 0 0 10 49 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 50 1 0 0 0 0 14 15 1 0 0 0 0 14 51 1 0 0 0 0 15 16 2 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 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 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 25 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 27 1 0 0 0 0 26 63 1 0 0 0 0 27 28 2 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 64 1 0 0 0 0 32 33 1 0 0 0 0 32 65 1 0 0 0 0 33 34 2 0 0 0 0 33 66 1 0 0 0 0 34 35 1 0 0 0 0 34 67 1 0 0 0 0 35 68 1 0 0 0 0 M END > ZINC04146347 $$$$ ZINC04191043 -OEChem-08230709453D 70 73 0 0 0 0 0 0 0999 V2000 8.1223 8.2133 -1.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9946 9.0809 -1.4598 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9589 9.8027 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7161 10.6946 -0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5141 9.8571 -0.1878 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2942 10.4294 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1912 11.6409 -0.1402 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0844 9.5865 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1973 8.1968 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0577 7.4122 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1994 8.0029 -0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 9.3740 -0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8139 10.1759 -0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6907 11.5582 -0.3251 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0092 11.9468 -1.5563 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0017 13.4712 -1.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6873 14.0916 -0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0313 13.6324 0.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0196 12.1034 0.8618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6259 15.6171 -0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4369 16.0764 -1.7566 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8378 16.2079 -2.9954 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5828 16.6249 -4.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9246 16.9196 -3.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5225 16.7927 -2.6891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7786 16.3715 -1.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1697 6.0185 0.0281 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2283 5.3067 0.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6668 5.8794 1.2694 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2839 3.8296 0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3104 3.1687 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3562 1.7902 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3874 1.0623 0.6645 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6356 1.7107 1.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6897 3.0894 1.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6713 0.9240 2.0395 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.6222 -0.2930 2.0321 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5726 1.4935 2.6283 O 0 5 0 0 0 0 0 0 0 0 0 0 8.0761 7.7023 -2.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0399 8.7989 -1.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1111 7.4770 -0.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8523 10.4213 -0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9235 9.0994 0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7066 11.3372 -1.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7346 11.3104 0.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5962 8.8907 -0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1719 7.7359 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0847 7.3843 -0.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2998 9.8254 -0.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4934 11.5025 -2.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0394 11.5932 -1.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5313 13.7600 -2.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0313 13.8248 -1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7281 13.7694 -0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4806 14.0365 1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0615 13.9881 0.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0108 11.7490 0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5430 11.7728 1.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0316 16.0573 0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4102 15.9316 -0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2114 15.9815 -3.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1157 16.7237 -5.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5058 17.2487 -4.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5709 17.0229 -2.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2457 16.2727 -0.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9249 5.5659 -0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0670 3.7357 -0.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1497 1.2777 -0.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4277 -0.0170 0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4866 3.5945 1.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 5 46 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 47 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 11 12 2 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 12 49 1 0 0 0 0 13 14 1 0 0 0 0 14 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 17 54 1 0 0 0 0 18 19 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 21 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 61 1 0 0 0 0 23 24 1 0 0 0 0 23 62 1 0 0 0 0 24 25 2 0 0 0 0 24 63 1 0 0 0 0 25 26 1 0 0 0 0 25 64 1 0 0 0 0 26 65 1 0 0 0 0 27 28 1 0 0 0 0 27 66 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 67 1 0 0 0 0 32 33 1 0 0 0 0 32 68 1 0 0 0 0 33 34 2 0 0 0 0 33 69 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 35 70 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 M CHG 2 36 1 38 -1 M END > ZINC04191043 $$$$ ZINC04355508 -OEChem-08230709453D 71 74 0 0 0 0 0 0 0999 V2000 -13.9217 -0.0605 -0.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0714 1.3313 -1.0157 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.9355 2.0723 -1.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7018 1.4696 -0.8791 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5460 2.2161 -0.9527 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6145 3.5848 -1.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8560 4.1917 -1.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0107 3.4366 -1.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2207 4.0242 -1.5613 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.2231 5.4258 -1.8396 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3776 4.3870 -1.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4384 5.5771 -1.5393 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1809 3.8001 -1.0983 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9533 4.5963 -1.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7630 3.7092 -0.9127 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9242 2.5278 -0.6886 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5193 4.2282 -0.9299 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4215 3.4281 -0.5869 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2324 3.9489 -0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0658 3.0892 -0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2869 3.6430 -0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5169 5.0016 -0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7940 5.4781 -0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8747 4.6319 -0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6865 3.3058 -0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 2.7798 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1503 1.4158 0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1140 0.9172 0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2247 1.7259 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4696 1.1839 -0.0143 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9687 0.7620 -1.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3542 0.9666 -2.2211 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2604 0.0521 -1.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9663 -0.1883 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1760 -0.8462 -0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6912 -1.2824 -1.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9895 -1.0515 -2.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7792 -0.3871 -2.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4971 -1.4801 -3.6769 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7252 -1.2090 -4.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8810 -1.9358 -1.3428 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5467 -2.1387 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3137 -0.5279 -1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4339 -0.1816 0.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9033 -0.5337 -0.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6476 0.4123 -0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5873 1.7439 -0.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9128 5.2487 -1.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6508 5.6170 -2.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2491 5.7669 -1.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7714 5.9626 -1.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1324 2.8507 -0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9874 5.3867 -0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8668 5.0399 -2.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3842 5.1556 -1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1015 5.0133 -0.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3127 5.6681 -0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9702 6.5262 -0.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8772 5.0334 -0.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5342 2.6616 0.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9858 0.7564 0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2620 -0.1348 0.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5657 0.1459 0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7227 -1.0271 0.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2346 -0.2075 -3.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5957 -0.1322 -4.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7488 -1.6851 -4.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2422 -1.6029 -5.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9092 -2.7264 0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7561 -1.1735 0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4827 -2.6709 -0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 46 1 0 0 0 0 5 6 1 0 0 0 0 5 47 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 55 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 56 1 0 0 0 0 20 29 2 0 0 0 0 20 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 57 1 0 0 0 0 23 24 1 0 0 0 0 23 58 1 0 0 0 0 24 25 2 0 0 0 0 24 59 1 0 0 0 0 25 26 1 0 0 0 0 25 60 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 61 1 0 0 0 0 28 29 1 0 0 0 0 28 62 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 63 1 0 0 0 0 35 36 1 0 0 0 0 35 64 1 0 0 0 0 36 37 2 0 0 0 0 36 41 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 38 65 1 0 0 0 0 39 40 1 0 0 0 0 40 66 1 0 0 0 0 40 67 1 0 0 0 0 40 68 1 0 0 0 0 41 42 1 0 0 0 0 42 69 1 0 0 0 0 42 70 1 0 0 0 0 42 71 1 0 0 0 0 M END > ZINC04355508 $$$$ ZINC04439387 -OEChem-08230709453D 64 68 0 0 0 0 0 0 0999 V2000 -5.3011 -4.4040 -5.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1840 -4.5083 -4.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2226 -5.4890 -3.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2011 -5.5872 -2.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1330 -4.6996 -2.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1002 -3.7122 -3.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1224 -3.6235 -4.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8272 -4.8212 -1.0559 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2026 -3.4379 -1.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1561 -2.3065 -0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9590 -1.2243 -0.8875 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8220 -1.2620 -1.9864 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8630 -2.3970 -2.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0614 -3.4786 -2.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1086 -4.6837 -3.3706 N 0 3 0 0 0 0 0 0 0 0 0 0 1.8598 -4.7199 -4.3286 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3962 -5.6390 -3.1187 O 0 5 0 0 0 0 0 0 0 0 0 0 2.6840 -0.1028 -2.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9964 0.3204 -3.4998 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7943 1.3839 -3.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9953 1.6537 -2.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2794 0.7007 -1.3646 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1845 0.5752 0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2797 -0.3322 0.5903 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5338 0.1823 0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5399 -0.6510 1.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2890 -1.9970 1.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0346 -2.5113 1.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0299 -1.6789 0.7772 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8118 2.7423 -1.6965 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0029 2.9982 -0.5208 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3794 3.4973 -2.6598 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9589 4.2704 -2.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1780 3.2263 -3.9608 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7065 3.9287 -4.8010 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4058 2.1973 -4.3573 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2117 1.9365 -5.7857 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2976 0.9795 -6.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1434 -0.2887 -5.6413 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1133 -1.2610 -6.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0739 -3.7375 -4.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9104 -4.0069 -6.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7271 -5.3922 -5.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0530 -6.1785 -3.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2319 -6.3532 -1.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2739 -3.0178 -3.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0952 -2.8594 -4.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5109 -2.2780 0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9219 -0.3467 -0.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5256 -2.4273 -3.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2149 0.1545 0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2916 1.5589 0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7289 1.2344 0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5210 -0.2499 1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0741 -2.6474 1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8396 -3.5635 1.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 -2.0807 0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2314 1.4865 -5.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2739 2.8741 -6.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2071 0.8551 -7.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2793 1.3894 -6.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9280 -2.1953 -5.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0397 -1.4319 -7.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1118 -0.8976 -5.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 44 1 0 0 0 0 4 5 1 0 0 0 0 4 45 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 46 1 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 11 49 1 0 0 0 0 12 13 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 50 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 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 36 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 30 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 28 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 58 1 0 0 0 0 37 59 1 0 0 0 0 38 39 1 0 0 0 0 38 60 1 0 0 0 0 38 61 1 0 0 0 0 39 40 1 0 0 0 0 40 62 1 0 0 0 0 40 63 1 0 0 0 0 40 64 1 0 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC04439387 $$$$ ZINC04459640 -OEChem-08230709453D 71 76 0 0 0 0 0 0 0999 V2000 -4.9709 -1.7289 3.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7509 -2.3562 3.8988 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5928 -1.7554 3.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6302 -0.5879 2.7698 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4520 0.0214 2.3801 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2349 -0.5313 2.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1905 -1.6987 3.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3677 -2.3119 3.8697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3259 -3.4576 4.6012 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0377 -3.9143 5.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0464 0.1371 2.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5433 -0.4973 1.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3142 -1.5438 0.9720 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5747 -1.8449 -0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3309 -2.8398 -0.9517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4027 -2.8840 -2.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7315 -1.9488 -3.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9796 -0.9585 -2.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8946 -0.8980 -1.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2484 -0.0614 -0.2225 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4063 1.0868 -0.5671 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9970 0.6144 -0.8473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2446 -0.5731 -0.8676 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9759 1.5109 -1.0809 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2984 1.0779 -1.2425 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2242 1.9273 -1.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8639 3.3112 -1.9161 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4458 4.3902 -1.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0970 5.7088 -1.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1762 5.9372 -2.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6069 4.8799 -3.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9359 3.5698 -2.9295 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6283 5.1449 -4.3291 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.3304 6.2913 -4.6130 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1211 4.2165 -4.9328 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.7972 6.5293 -0.7433 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5736 5.8248 0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4121 4.5092 -0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1174 3.4094 0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7023 3.9984 1.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4808 5.2740 1.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5022 6.3781 1.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0134 -0.7208 3.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0136 -1.6786 2.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8162 -2.3089 3.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5797 -0.1541 2.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4825 0.9314 1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7616 -2.1307 3.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6051 -4.0347 4.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4040 -3.1849 5.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1396 -4.8715 5.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7966 0.0182 3.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8636 1.1981 2.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8572 -3.5726 -0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9881 -3.6545 -2.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7986 -1.9971 -4.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4588 -0.2334 -3.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8077 1.5789 -1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3933 1.7907 0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7646 2.4560 -1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2583 1.6166 -1.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9049 6.9497 -2.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9205 3.0035 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4078 2.6194 0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3730 3.2727 2.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8934 4.2362 2.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1712 5.0738 0.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0419 5.5973 2.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9224 6.6980 2.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0561 7.2244 0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3610 2.5398 -3.6037 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 46 1 0 0 0 0 5 6 1 0 0 0 0 5 47 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 12 20 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 54 1 0 0 0 0 16 17 1 0 0 0 0 16 55 1 0 0 0 0 17 18 2 0 0 0 0 17 56 1 0 0 0 0 18 19 1 0 0 0 0 18 57 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 60 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 61 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 38 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 36 1 0 0 0 0 30 31 2 0 0 0 0 30 62 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 71 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 36 37 1 0 0 0 0 37 42 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 63 1 0 0 0 0 39 64 1 0 0 0 0 40 41 1 0 0 0 0 40 65 1 0 0 0 0 40 66 1 0 0 0 0 41 42 1 0 0 0 0 41 67 1 0 0 0 0 41 68 1 0 0 0 0 42 69 1 0 0 0 0 42 70 1 0 0 0 0 M CHG 3 33 1 35 -1 71 -1 M END > ZINC04459640 $$$$ ZINC04459647 -OEChem-08230709453D 64 68 0 0 0 0 0 0 0999 V2000 -3.8039 -2.8444 0.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7508 -3.3438 1.5062 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8261 -2.4451 1.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9302 -1.1122 1.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9891 -0.2000 2.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0570 -0.6142 2.8173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1697 -1.9435 3.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7729 -2.8621 2.7465 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6663 -4.1692 3.1065 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3782 -4.5071 4.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0801 0.3844 3.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2801 0.3477 2.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2815 -0.4745 2.5020 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1902 -0.2319 1.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4227 -0.7999 1.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1228 -0.3259 0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6232 0.7177 -0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4095 1.2933 -0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6837 0.8245 0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4724 1.1668 1.3139 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5653 2.2211 0.8536 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6751 1.6781 -0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8540 0.5567 -0.6614 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3164 2.4403 -0.7369 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2071 1.9020 -1.6748 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1431 2.6452 -2.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1502 4.0960 -1.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9387 4.7699 -1.6891 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9193 6.1060 -1.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1199 6.8408 -1.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1197 8.2247 -1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2964 8.9099 -1.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5057 8.2593 -1.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5446 6.9193 -1.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3503 6.1793 -1.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3550 4.7932 -1.9332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3686 6.7930 -1.2034 N 0 3 0 0 0 0 0 0 0 0 0 0 0.5611 7.9082 -1.6537 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 6.2429 -0.5479 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.4700 -3.6626 0.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3653 -2.0857 1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3796 -2.4040 -0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7465 -0.7860 0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0715 0.8386 1.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9901 -2.2652 3.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3362 -4.1832 3.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2013 -4.0094 4.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3939 -5.5865 4.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3870 0.1338 4.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6453 1.3838 3.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8208 -1.6126 1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0750 -0.7676 -0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1890 1.0814 -1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 2.1049 -0.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1471 3.0564 0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9525 2.5629 1.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4132 3.3616 -0.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9165 2.1996 -2.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0114 4.2163 -1.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1902 8.7429 -1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2921 9.9737 -1.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4251 8.8259 -1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4889 6.4276 -1.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5223 4.1433 -2.1698 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 12 20 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 16 52 1 0 0 0 0 17 18 2 0 0 0 0 17 53 1 0 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 58 1 0 0 0 0 27 36 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 29 37 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 33 34 2 0 0 0 0 33 62 1 0 0 0 0 34 35 1 0 0 0 0 34 63 1 0 0 0 0 35 36 1 0 0 0 0 36 64 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 M CHG 3 37 1 39 -1 64 -1 M END > ZINC04459647 $$$$ ZINC04468582 -OEChem-08230709453D 64 68 0 0 0 0 0 0 0999 V2000 -7.1695 9.0856 4.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8873 9.5170 3.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8964 8.5884 3.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7207 8.9839 2.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5360 10.3079 2.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5247 11.2374 2.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7023 10.8411 3.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2542 10.7391 1.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3967 10.6274 0.0162 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0056 9.5525 -0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2815 9.7757 -2.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8940 11.1137 -2.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9453 11.5950 -0.7985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4853 12.8530 -0.5518 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9687 13.6105 -1.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9232 13.1314 -2.8976 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3924 11.8882 -3.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0146 8.8623 -3.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8594 7.5914 -2.9412 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1474 7.0584 -1.6780 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8779 5.7643 -1.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3859 5.0608 -2.2726 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1877 5.1909 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7943 3.7366 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6501 3.1760 0.3148 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4806 1.9265 0.2881 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4466 1.0974 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7455 2.2775 -0.4386 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4484 -0.2892 -0.1753 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3400 -0.9872 0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6614 -0.4038 0.5088 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3420 -2.4619 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4920 -3.1354 -0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4855 -4.5116 -0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3460 -5.2252 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7957 -4.5643 0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8044 -3.1879 0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3482 -6.7289 -0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0639 9.1677 5.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9855 9.7259 3.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3866 8.0512 3.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0410 7.5539 3.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9465 8.2584 2.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3787 12.2726 2.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4766 11.5665 3.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4379 10.0992 1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0374 11.7738 1.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5460 8.6588 -0.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5259 13.2354 0.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3867 14.5869 -1.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3054 13.7362 -3.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3582 11.5178 -4.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9478 9.2486 -4.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5408 7.6208 -0.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2556 5.2831 0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6286 5.7360 0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2475 -0.7547 -0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3836 -2.5799 -0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3731 -5.0336 -0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6818 -5.1272 0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6963 -2.6732 0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6680 -7.1555 0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0349 -7.0398 -1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6569 -7.0788 -0.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 9 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 11 18 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 14 15 1 0 0 0 0 14 49 1 0 0 0 0 15 16 2 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 18 19 2 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 54 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 28 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 35 36 2 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 36 60 1 0 0 0 0 37 61 1 0 0 0 0 38 62 1 0 0 0 0 38 63 1 0 0 0 0 38 64 1 0 0 0 0 M END > ZINC04468582 $$$$ ZINC04468592 -OEChem-08230709453D 66 69 0 0 0 0 0 0 0999 V2000 6.7211 0.2271 -7.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7637 0.2794 -5.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5510 1.5130 -5.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4454 -0.9817 -5.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3586 0.3580 -5.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4571 -0.6545 -5.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1693 -0.5885 -4.8224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7765 0.5028 -4.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6894 1.5236 -3.7751 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9758 1.4425 -4.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3984 0.5801 -3.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5294 -0.4024 -3.4563 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5706 0.0149 -2.9396 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4735 1.2907 -2.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7831 1.6963 -2.9945 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3307 2.9809 -2.8573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6758 3.7127 -3.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2093 4.9791 -3.8499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4108 5.5157 -2.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0719 4.7822 -1.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5329 3.5180 -1.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9409 6.7604 -2.4535 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2665 7.4589 -3.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7300 2.2928 -1.9158 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0545 1.0697 -1.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2677 1.7201 -1.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2395 2.8952 -0.8429 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3839 0.9962 -0.9271 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5117 1.6008 -0.3568 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5481 0.8821 -0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4537 -0.5886 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2212 -1.2145 0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1406 -2.5911 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2749 -3.3560 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4994 -2.7486 -0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5993 -1.3669 -0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8022 -0.7692 -0.4740 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2354 1.1255 -7.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7373 0.1702 -7.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1602 -0.6518 -7.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5813 1.5503 -4.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5672 1.4562 -5.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0653 2.4114 -5.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8845 -1.8605 -5.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4616 -1.0385 -5.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4757 -0.9444 -3.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7624 -1.4985 -5.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4664 -1.3793 -5.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3905 2.3729 -3.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6844 2.2294 -4.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5231 3.2933 -4.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4740 5.5501 -4.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2292 5.2002 -0.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2691 2.9471 -0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3661 7.5867 -4.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6798 8.4366 -3.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0020 6.8861 -4.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3103 0.6803 -2.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7190 0.2520 -1.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4064 0.0565 -1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4796 1.3619 0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3333 -0.6213 0.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1880 -3.0746 0.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2023 -4.4336 -0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3797 -3.3520 -0.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9657 -0.5118 -1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 47 1 0 0 0 0 7 8 1 0 0 0 0 7 48 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 49 1 0 0 0 0 10 50 1 0 0 0 0 11 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 24 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 18 52 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 62 1 0 0 0 0 33 34 1 0 0 0 0 33 63 1 0 0 0 0 34 35 2 0 0 0 0 34 64 1 0 0 0 0 35 36 1 0 0 0 0 35 65 1 0 0 0 0 36 37 1 0 0 0 0 37 66 1 0 0 0 0 M END > ZINC04468592 $$$$ ZINC04468663 -OEChem-08230709453D 66 69 0 0 0 0 0 0 0999 V2000 -3.7250 -10.3808 -8.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9886 -10.6459 -7.5880 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6048 -9.5712 -6.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9300 -8.2939 -7.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5340 -7.1920 -6.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8063 -7.3865 -5.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4905 -8.6640 -4.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8842 -9.7578 -5.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5658 -11.0148 -5.2625 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8781 -5.8274 -6.9412 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1783 -4.8163 -6.5259 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9308 -5.0276 -5.9242 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2707 -3.9961 -5.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7567 -2.8846 -5.3760 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0711 -4.2234 -4.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6962 -2.6577 -4.0555 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2287 -3.2013 -3.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6980 -4.4285 -3.3953 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8417 -4.4739 -2.8115 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1785 -3.2773 -2.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1525 -2.4242 -2.7319 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0739 -1.0477 -2.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1105 -0.5541 -1.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0359 0.8027 -1.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9196 1.6691 -1.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8802 1.1804 -2.8452 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9597 -0.1753 -3.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4215 -2.9148 -1.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5224 -3.7723 -1.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6863 -3.4287 -1.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7568 -2.2342 -0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6594 -1.3801 -0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4946 -1.7170 -0.9629 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7313 -0.2133 0.3986 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5672 0.6155 0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9008 -1.9009 0.3210 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0211 -2.3365 1.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7607 -4.2617 -1.0816 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6187 -5.4714 -1.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6456 -9.8533 -8.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1232 -9.7650 -9.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9679 -11.3219 -9.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4891 -8.1479 -8.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4947 -6.5366 -4.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9315 -8.8133 -4.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7180 -11.3349 -5.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7124 -5.6691 -7.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5423 -5.9163 -5.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7707 -4.6112 -5.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9656 -4.9429 -3.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4199 -1.2303 -1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2838 1.1877 -0.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8591 2.7297 -1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5690 1.8596 -3.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7105 -0.5565 -3.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4669 -4.7016 -2.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6427 -1.0539 -0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3244 0.8990 -0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7306 0.0676 0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7588 1.5121 0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9774 -2.0051 2.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2097 -1.9122 2.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9679 -3.4246 1.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5458 -6.0422 -1.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8036 -6.0627 -1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3983 -5.2321 -2.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 9 46 1 0 0 0 0 10 11 2 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 48 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 28 1 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 38 1 0 0 0 0 31 32 2 0 0 0 0 31 36 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 37 61 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 38 39 1 0 0 0 0 39 64 1 0 0 0 0 39 65 1 0 0 0 0 39 66 1 0 0 0 0 M END > ZINC04468663 $$$$ ZINC04468693 -OEChem-08230709453D 63 66 0 0 0 0 0 0 0999 V2000 4.1500 9.0024 -0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7477 7.5491 -0.5653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0239 7.0475 0.5601 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5903 5.7608 0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8814 5.2104 1.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4409 3.9036 1.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7079 3.1403 0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4223 3.6896 -0.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8574 4.9983 -0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2609 1.8121 0.2810 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0356 0.6744 0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2141 -0.3483 0.1697 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0029 0.0639 0.1831 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0352 1.3764 0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4788 2.3861 0.2864 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7582 1.1083 0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1182 1.7573 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2131 2.9648 0.2865 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2290 0.9957 0.1749 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4933 1.5991 0.1921 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6378 0.8264 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5432 -0.5028 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2112 -1.1737 0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9574 1.4820 -0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0589 2.8716 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2883 3.4790 -0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4263 2.7085 -0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3297 1.3247 -0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1026 0.7110 -0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6370 3.3100 -0.5636 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 0.6159 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2571 1.7374 0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6352 1.6744 0.6104 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2796 0.5064 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5476 -0.6072 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1689 -0.5593 -0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2550 9.6051 -0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7794 9.0523 0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7020 9.3851 -1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6426 6.9464 -0.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1182 7.4992 -1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6737 5.8044 2.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8890 3.4753 2.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 3.0947 -1.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4097 5.4270 -1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6420 0.5343 -0.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6612 0.4434 1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1531 0.0299 0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5730 2.5540 0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4212 -1.0982 -0.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3520 -2.2534 0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5440 -0.9315 -0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7743 -0.8214 1.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1748 3.4712 0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3670 4.5551 -0.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2168 0.7283 -0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0281 -0.3653 -0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1083 3.4369 0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7554 2.6511 0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2124 2.5401 0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3587 0.4637 0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0567 -1.5158 -0.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5987 -1.4293 -0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 45 1 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 35 2 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 M END > ZINC04468693 $$$$ ZINC04520836 -OEChem-08230709453D 65 67 0 0 0 0 0 0 0999 V2000 8.9722 1.9361 -3.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9906 2.5576 -2.8251 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4284 3.8481 -3.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3671 4.4171 -2.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8666 3.6983 -1.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4292 2.4092 -0.9046 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4863 1.8347 -1.7475 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0421 0.5309 -1.5154 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9894 0.2234 -0.2747 S 0 0 0 0 0 0 0 0 0 0 0 0 9.4525 0.9665 0.8445 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8115 -1.1858 -0.2327 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4332 0.9141 -0.7286 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4765 0.1204 -1.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2556 0.6585 -1.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9891 1.9984 -1.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9544 2.7943 -0.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1711 2.2485 -0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7539 2.5465 -1.8003 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6597 1.7617 -1.8583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7268 0.5978 -1.5106 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3844 2.3124 -2.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2658 1.5101 -2.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0413 2.0974 -2.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3078 3.4325 -2.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5274 3.9761 -2.6546 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5077 3.2051 -3.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2512 1.8786 -3.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0337 1.3253 -3.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7191 3.7490 -3.5495 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9163 5.1160 -3.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3307 5.5498 -3.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3513 4.7591 -2.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5006 7.0447 -3.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3055 3.6824 -2.7514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2428 4.7692 -3.0760 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9738 1.6269 0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9704 2.2231 -3.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1424 2.2851 -4.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0671 0.8508 -3.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0403 4.4122 -3.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7111 5.4249 -2.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5999 4.1455 -0.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 -0.1943 -2.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6841 -0.9215 -1.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5087 0.0380 -2.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7521 3.8377 -0.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9205 2.8657 -0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6846 3.4914 -2.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 0.4474 -2.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5490 4.0308 -1.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7323 5.0055 -2.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0164 1.2850 -4.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8359 0.2952 -3.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7866 5.2257 -2.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1888 5.7400 -3.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4902 5.3570 -4.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1918 4.9518 -1.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3590 5.0681 -3.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2303 3.6941 -2.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7735 7.6079 -3.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5083 7.3537 -3.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3411 7.2374 -2.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9253 1.1740 -0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1239 2.2959 1.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2660 0.8450 0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 5 6 2 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 43 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 45 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 48 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 21 34 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 34 35 3 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 M END > ZINC04520836 $$$$ ZINC04522056 -OEChem-08230709453D 65 67 0 0 0 0 0 0 0999 V2000 -3.1997 4.4637 7.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2908 4.4750 6.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7642 3.4121 5.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8553 3.4234 4.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2975 2.4307 3.1702 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5944 2.3092 2.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5006 3.1264 1.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2152 3.0013 0.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1513 2.0606 -0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2345 1.2394 -0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9749 1.3572 1.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1317 0.4919 1.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0231 -0.8694 1.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1951 -1.6917 1.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1249 -2.3440 1.1552 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7034 -1.4776 0.8759 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6970 -0.8007 0.9714 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6090 -2.7847 0.5613 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3642 -3.3411 0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2676 -4.3372 -0.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9642 -4.8803 -1.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0990 -4.4417 -0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0056 -3.4544 0.6004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7777 -2.9029 0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6677 -5.1419 -0.7553 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5976 -5.5624 -2.1109 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6491 -4.2245 -0.2921 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8336 -6.5134 0.1577 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0276 -7.6249 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -7.9221 0.7427 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1652 -9.0191 0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4314 -9.8274 -0.6067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4935 -9.5375 -1.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2921 -8.4390 -1.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4490 -8.1235 -2.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6760 -7.0454 1.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8624 5.2210 8.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2241 4.6801 7.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1600 3.4820 8.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2663 4.2586 6.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3304 5.4568 5.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7887 3.6285 5.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7245 2.4304 5.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8309 3.2070 4.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8950 4.4052 3.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2072 3.8622 2.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 3.6407 0.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4162 1.9721 -1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5163 0.5087 -0.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0703 0.9202 1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4046 -3.3396 0.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1542 -4.6834 -1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0406 -5.6512 -1.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8938 -3.1141 1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7054 -2.1314 1.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4905 -6.5449 0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3350 -9.2484 1.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8086 -10.6872 -0.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6989 -10.1710 -2.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3083 -8.7337 -1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1682 -8.3401 -3.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7074 -7.0686 -2.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9220 -6.3049 1.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3076 -7.6589 2.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5908 -6.5382 2.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 47 1 0 0 0 0 9 10 2 0 0 0 0 9 48 1 0 0 0 0 10 11 1 0 0 0 0 10 49 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 50 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 3 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 25 26 2 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 36 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 M END > ZINC04522056 $$$$ ZINC04522058 -OEChem-08230709453D 62 64 0 0 0 0 0 0 0999 V2000 11.8713 5.7501 -0.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0791 4.2345 -0.8655 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7264 3.5323 -0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9342 2.0167 -0.7516 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6708 1.3609 -0.6260 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6782 0.0040 -0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8751 -0.6858 -0.7399 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8809 -2.0670 -0.7463 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6947 -2.7745 -0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4955 -2.1071 -0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4742 -0.7080 -0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1992 0.0113 -0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0433 -0.6778 -0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7747 0.0379 -0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7606 1.2552 -0.1383 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6208 -0.6499 -0.0357 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3995 0.0306 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2451 1.1940 -0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 1.8641 -0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0174 1.3776 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1329 0.2196 0.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3380 -0.4550 0.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5543 2.2393 0.0110 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2086 1.8777 1.2195 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2667 3.5897 -0.3251 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4721 1.6291 -1.2250 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8908 0.3103 -1.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3140 -0.5292 -0.3428 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6944 -1.7946 -0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7007 -2.2404 -1.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2785 -1.3370 -2.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8551 -0.0838 -2.0088 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3762 -1.7769 -2.9351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0377 -2.7413 0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2274 6.0399 -1.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4035 6.0399 0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8350 6.2503 -0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7230 3.9447 -0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5469 3.9446 -1.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0825 3.8221 -1.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2586 3.8221 0.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5781 1.7269 0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4020 1.7269 -1.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8043 -0.1424 -0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8162 -2.5991 -0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7104 -3.8544 -0.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5736 -2.6627 -0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1867 1.0912 -0.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0557 -1.7577 -0.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6377 -1.6171 0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0684 1.5741 -1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9168 2.7687 -1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6928 -0.1575 1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4546 -1.3595 1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7162 2.1959 -1.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0271 -3.2696 -1.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9392 -2.1245 -3.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9417 -2.5873 -2.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0418 -0.9371 -3.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1774 -3.2116 0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7088 -2.1886 1.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7520 -3.5085 0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 10 2 0 0 0 0 9 46 1 0 0 0 0 10 11 1 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 48 1 0 0 0 0 13 14 1 0 0 0 0 13 49 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 2 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 34 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 M END > ZINC04522058 $$$$ ZINC04522071 -OEChem-08230709453D 63 65 0 0 0 0 0 0 0999 V2000 5.6105 12.6374 -0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1177 12.3210 0.9576 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8264 11.6332 0.8819 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5827 12.4075 0.8859 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1064 12.6001 2.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7810 10.2415 0.8062 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 9.5082 0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9270 8.1338 0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6983 7.4714 0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 8.2118 0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5552 9.5918 0.7341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3097 7.5755 0.5759 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6549 6.0017 0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5120 5.3885 0.5058 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4707 3.9902 0.4289 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2847 3.3539 0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2504 3.9935 0.3622 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2412 1.8788 0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4268 1.1415 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3791 -0.2348 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1596 -0.8850 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0190 -0.1605 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0145 1.2167 0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5663 -0.9984 0.0369 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3448 -2.3149 0.5238 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5340 -0.1281 0.6072 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9489 -1.1453 -1.5675 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1012 -1.8533 -2.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4288 -2.9775 -1.9706 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4041 -3.6778 -2.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5771 -3.2550 -4.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0859 -2.1322 -4.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9260 -1.4277 -3.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5780 -0.3227 -4.1936 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3503 0.0548 -5.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5713 13.1491 -0.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7252 11.7099 -1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8862 13.2786 -0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0030 13.2485 1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8420 11.6798 1.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7593 13.3810 0.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8201 11.8729 0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1811 13.1762 2.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9298 11.6266 2.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8691 13.1346 2.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9141 10.0188 0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8469 7.5678 0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6397 10.1647 0.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9320 7.3433 1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5735 5.4336 0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2957 3.4800 0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 1.6478 0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2954 -0.8063 0.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1278 -1.9628 0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9061 1.7814 0.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7606 -0.7407 -1.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5589 -3.3076 -0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9242 -4.5551 -2.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2320 -3.8028 -4.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0518 -1.8044 -5.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9288 0.9495 -5.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2900 0.2596 -5.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6587 -0.7569 -6.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 4 42 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 5 45 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 47 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 13 14 2 0 0 0 0 13 50 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 21 22 2 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 55 1 0 0 0 0 24 25 2 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 31 32 2 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 M END > ZINC04522071 $$$$ ZINC04522074 -OEChem-08230709453D 66 68 0 0 0 0 0 0 0999 V2000 1.2135 8.0518 -2.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3176 7.6767 -3.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5138 7.2610 -2.2741 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5250 8.2527 -1.8997 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5647 8.3676 -3.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6893 5.9265 -1.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8281 5.5337 -1.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0055 4.2235 -0.8907 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0385 3.2716 -1.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8961 3.6716 -1.9577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7261 4.9850 -2.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2238 1.8657 -0.8872 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1993 1.1682 -0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2599 -0.2598 -0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3080 -1.3927 -0.1249 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0443 1.8907 0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0497 3.1066 0.3107 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9798 1.2058 0.7335 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0698 1.8849 1.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1836 3.0451 2.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8562 3.7168 2.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1467 3.2288 2.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4015 2.0706 1.8884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3672 1.3975 1.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4694 4.0851 3.3882 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0973 5.4559 3.4313 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6681 3.6403 2.7681 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5256 3.5603 4.9578 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4889 3.8784 5.8381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5554 2.9126 6.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5288 3.2318 7.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4356 4.5083 7.5827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3662 5.4707 7.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3923 5.1597 6.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4057 6.2093 5.9886 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6598 1.5195 5.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3234 8.3611 -2.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9754 7.1893 -1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5549 8.8723 -1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5556 8.5391 -3.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9761 6.8562 -3.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0463 9.2202 -1.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0153 7.9413 -0.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0433 7.4001 -3.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0744 8.6789 -3.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3170 9.1054 -2.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5717 6.2672 -0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8888 3.9201 -0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1508 2.9422 -2.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8455 5.2945 -2.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1631 1.3744 -1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9399 0.2423 0.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1919 3.4243 2.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6606 4.6219 3.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4106 1.6921 1.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5670 0.4933 0.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2785 3.0320 5.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1997 2.4825 7.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3657 4.7540 8.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2907 6.4666 7.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1747 6.2653 6.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9108 7.1763 5.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8645 5.9455 5.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0259 1.4372 4.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3343 0.7980 6.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6945 1.3157 5.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 5 44 1 0 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 8 48 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 49 1 0 0 0 0 11 50 1 0 0 0 0 12 13 2 0 0 0 0 12 51 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 3 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 52 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 25 26 2 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 36 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 M END > ZINC04522074 $$$$ ZINC04522089 -OEChem-08230709453D 59 61 0 0 0 0 0 0 0999 V2000 0.9660 6.7131 -6.9056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1410 5.4843 -6.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4864 5.4312 -5.5324 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8106 4.3944 -4.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1040 4.2845 -4.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4366 3.2427 -3.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4709 2.2828 -3.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1701 2.3962 -3.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8482 3.4454 -4.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8210 1.1632 -2.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0160 0.8511 -1.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1803 -0.3992 -0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3106 -1.3910 0.1024 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9879 1.8023 -0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9309 2.9137 -1.1565 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1090 1.4426 0.2914 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2036 2.3805 0.7974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5543 3.7229 0.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3444 4.6474 1.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 4.2362 1.7991 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9381 2.8996 1.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0464 1.9708 1.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7287 5.4179 2.4367 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4391 6.6508 1.7922 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0133 4.8129 2.3819 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3720 5.6270 4.0403 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1739 6.2392 4.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1268 5.4736 4.9122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0583 6.0816 5.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1994 7.4521 5.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1571 8.2178 4.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0288 7.6157 4.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1639 8.4509 3.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2818 3.9808 5.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1834 7.6141 -6.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6502 6.6470 -7.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0602 6.7536 -7.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9236 4.5833 -6.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4568 5.5504 -5.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8469 5.0242 -4.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4412 3.1583 -3.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4233 1.6577 -3.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8457 3.5363 -4.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7102 0.5821 -2.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1018 0.5321 0.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5271 4.0441 0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0742 5.6921 1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9101 2.5817 2.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3208 0.9272 1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9952 5.3244 4.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8743 5.4864 5.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1256 7.9255 5.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2705 9.2880 4.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7256 8.8750 4.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7640 9.2562 3.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8232 7.8257 3.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1233 3.4915 4.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2576 3.6381 5.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3385 3.7329 5.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 40 1 0 0 0 0 6 7 1 0 0 0 0 6 41 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 10 11 2 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 3 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 45 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 46 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 2 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 34 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 31 2 0 0 0 0 30 52 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 M END > ZINC04522089 $$$$ ZINC04522100 -OEChem-08230709453D 55 57 0 0 0 0 0 0 0999 V2000 0.2730 -3.1493 -7.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3989 -3.4136 -5.7597 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4134 -2.5699 -5.2110 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6532 -2.6803 -3.8779 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6246 -1.8914 -3.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8661 -2.0051 -1.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1406 -2.9043 -1.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1759 -3.6957 -1.7595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9266 -3.5817 -3.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4511 -3.0470 0.5646 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7317 -2.4762 0.7957 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1374 -4.3854 0.9244 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3544 -2.0788 1.3406 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3573 -0.7064 1.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1601 -0.0408 0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1596 1.3171 0.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3632 2.0284 0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5637 1.3570 0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5574 -0.0011 1.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3663 3.4836 0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3211 4.0665 0.2118 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5272 4.1679 0.4530 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5302 5.5504 0.2264 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6520 6.2116 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6551 7.6538 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8179 8.3392 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8075 9.8090 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7930 10.4828 -0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7728 11.8598 -0.8367 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7877 12.5754 -0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8122 11.9160 0.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8152 10.5392 0.6234 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1634 8.4857 -0.2982 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5008 -3.7928 -7.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0055 -2.1054 -7.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2247 -3.3613 -7.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6665 -4.4574 -5.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5528 -3.2015 -5.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1918 -1.1892 -3.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6220 -1.3910 -1.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6138 -4.4006 -1.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1699 -4.1969 -3.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7100 -2.4689 1.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7692 -0.5907 0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7689 1.8321 0.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4949 1.9037 0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4844 -0.5203 1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3607 3.7031 0.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5800 5.6941 0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7559 7.8089 0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5652 9.9260 -1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5304 12.3815 -1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7800 13.6540 -0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0464 12.4814 1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0531 10.0260 1.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 37 1 0 0 0 0 2 38 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 39 1 0 0 0 0 6 7 1 0 0 0 0 6 40 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 9 42 1 0 0 0 0 10 11 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 43 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 25 26 2 0 0 0 0 25 33 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 30 31 2 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 M END > ZINC04522100 $$$$ ZINC04522102 -OEChem-08230709453D 58 61 0 0 0 0 0 0 0999 V2000 -5.8062 14.0767 -8.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4307 14.0545 -6.8531 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3776 12.7262 -6.3287 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8948 12.5320 -5.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8763 11.2675 -4.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4023 11.0728 -3.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9468 12.1369 -2.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9715 13.3970 -3.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4417 13.5980 -4.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6169 11.8852 -0.9491 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.8584 10.4905 -0.8231 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6423 12.8543 -0.7799 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4273 12.2598 0.1404 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2392 11.5370 0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0199 12.2057 0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8424 11.4935 0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8716 10.0968 0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0977 9.4285 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2717 10.1464 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6117 9.3304 0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5455 9.9134 0.2294 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6415 7.9841 0.1177 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4446 7.2560 0.1254 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4733 5.9575 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2178 5.1937 0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2317 3.7333 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4324 3.0163 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4018 1.6548 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1917 0.9654 -0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9942 1.6315 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0007 3.0357 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2054 3.7577 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2002 5.1158 0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0130 5.8466 0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0552 7.2025 0.2012 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8466 15.0898 -8.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7676 13.7514 -8.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3593 13.4047 -8.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4692 14.3797 -6.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8775 14.7265 -6.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4515 10.4360 -5.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3879 10.0887 -2.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4017 14.2256 -2.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4572 14.5834 -4.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5592 12.9833 0.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9980 13.2846 0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8969 12.0128 0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1235 8.3499 0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2192 9.6307 0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4917 7.5193 0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4199 5.4399 0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3774 3.5392 -0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3285 1.1030 -0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1938 -0.1137 -0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9249 1.0836 -0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1459 3.2268 0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1414 5.6431 0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0398 7.5598 1.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 43 1 0 0 0 0 9 44 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 25 34 2 0 0 0 0 25 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 29 30 2 0 0 0 0 29 54 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 35 58 1 0 0 0 0 M END > ZINC04522102 $$$$ ZINC04522155 -OEChem-08230709453D 59 61 0 1 0 0 0 0 0999 V2000 7.9462 1.7135 3.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7308 3.0206 2.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3915 2.7075 0.8885 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5340 2.0356 0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5930 2.0387 0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0594 3.9866 0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0296 4.9543 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7241 6.1305 -0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4483 6.3402 -1.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4753 5.3746 -0.9941 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7791 4.1917 -0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7955 3.2113 -0.1620 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4923 3.5552 -0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1741 4.7242 -0.2270 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4307 2.4872 -0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1182 3.1076 -0.1370 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0521 2.2854 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2146 1.0830 -0.0332 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3145 2.8457 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5048 4.2276 -0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7837 4.7438 -0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8765 3.8961 -0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6951 2.5259 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4217 1.9960 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5065 4.5644 -0.1968 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.3932 5.8885 -0.6999 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3354 3.5855 -0.8082 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0110 4.6968 1.3749 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3652 5.5795 2.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5177 5.0904 3.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8769 5.9662 4.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0864 7.3280 3.9653 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9335 7.8178 2.9882 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5733 6.9480 2.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0365 1.1144 3.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7675 1.1582 2.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1879 1.9366 4.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6405 3.6197 2.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9095 3.5759 2.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3512 1.8156 -0.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4505 2.7106 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8332 1.1135 0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0267 4.7936 0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4833 6.8872 -0.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2128 7.2601 -1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4793 5.5389 -1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0514 2.2841 -0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5443 1.9114 0.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5346 1.8246 -0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6527 4.8906 -0.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9324 5.8123 -0.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5524 1.8699 -0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2815 0.9264 -0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7550 4.1614 1.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3571 4.0267 3.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2147 5.5869 4.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5870 8.0104 4.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0946 8.8819 2.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2350 7.3312 1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 10 2 0 0 0 0 9 45 1 0 0 0 0 10 11 1 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 47 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 48 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 32 33 2 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 M END > ZINC04522155 $$$$ ZINC04522207 -OEChem-08230709453D 61 64 0 0 0 0 0 0 0999 V2000 8.9743 -4.3832 11.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2342 -5.1359 9.7373 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0786 -4.9196 8.7945 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0541 -5.8391 8.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9839 -5.6522 7.8739 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9317 -4.5411 7.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9579 -3.6004 7.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0449 -3.7912 7.9817 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8983 -2.7208 7.8177 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7303 -2.5959 8.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4049 -1.8629 6.8804 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2226 -2.3365 6.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3713 -1.7065 5.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2609 -2.2759 5.0188 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4505 -1.6762 4.0460 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2986 -2.2669 3.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9625 -3.3209 4.1773 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4454 -1.6356 2.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2502 -2.2471 2.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4562 -1.6552 1.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8417 -0.4487 0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0340 0.1599 1.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8300 -0.4242 2.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0368 0.1471 -0.2415 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3588 0.9184 0.2055 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9200 1.4627 -0.9812 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0715 0.0166 1.0411 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8976 2.2851 1.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9026 2.1573 2.5941 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 3.2256 3.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1734 4.4310 2.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1747 4.5584 1.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5367 3.4854 0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1828 5.4850 3.5864 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1610 5.2817 5.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5888 6.5693 5.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8700 -3.3184 10.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0576 -4.7552 11.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8102 -4.5396 11.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3385 -6.2006 9.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1509 -4.7638 9.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0846 -6.7139 9.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1878 -6.3812 7.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0973 -4.3981 6.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8806 -0.9460 6.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6696 -0.7709 4.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7184 -0.8359 3.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9502 -3.1827 2.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4673 -2.1270 0.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3327 1.0934 0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7525 0.0508 2.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2928 0.1108 -1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1891 1.2201 3.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5358 3.1240 4.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1068 5.4958 0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5375 3.5839 -0.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8480 5.0132 5.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8487 4.4776 5.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0989 7.3734 5.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5722 6.4142 6.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5978 6.8377 5.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 5 43 1 0 0 0 0 6 7 2 0 0 0 0 6 44 1 0 0 0 0 7 12 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 57 1 0 0 0 0 35 58 1 0 0 0 0 36 59 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 M END > ZINC04522207 $$$$ ZINC04593964 -OEChem-08230709453D 65 68 0 0 0 0 0 0 0999 V2000 7.2897 3.9375 -0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 3.8203 -0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0406 4.3337 0.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6636 4.2278 0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0293 3.6049 -0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7822 3.0857 -1.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1586 3.1990 -1.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6323 3.4954 -0.5322 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7651 4.5476 -0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4948 4.0747 -0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3937 2.6147 -0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9402 2.3253 -0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5421 0.9472 -0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5091 1.6518 -0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2656 0.3789 -0.4046 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3257 -0.5363 -0.3705 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0729 -1.8577 -0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9245 -2.2555 -0.2457 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1913 -2.8232 -0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5110 -2.3695 -0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5500 -3.2762 -0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2869 -4.6323 -0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9817 -5.0883 -0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9330 -4.1923 -0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6579 -6.8170 -0.0303 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8444 -7.4787 -0.4470 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4029 -7.0346 -0.6603 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4520 -7.1792 1.5725 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5109 -7.0052 2.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4951 -5.9439 3.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5433 -5.7697 4.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6058 -6.6612 4.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6198 -7.7246 3.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5752 -7.8971 2.4711 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6346 -6.4924 5.1216 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5548 -5.3761 6.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1553 6.0012 -0.6858 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7155 3.0641 0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6640 3.9955 -1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5763 4.8379 0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5346 4.8184 1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0809 4.6287 1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2919 2.5967 -2.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7446 2.7989 -2.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4030 4.6569 -0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7095 0.5520 -1.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4918 1.0024 0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8604 0.2905 0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5289 2.0048 -0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2417 -0.2190 -0.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7178 -1.3112 -0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5712 -2.9269 -0.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1042 -5.3379 -0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9145 -4.5496 -0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5975 -7.5119 1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6653 -5.2526 3.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5333 -4.9418 4.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4477 -8.4181 3.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5863 -8.7251 1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6597 -5.4651 6.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5075 -4.4537 5.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4363 -5.3582 6.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2309 6.4110 0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1181 6.0928 -1.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3991 6.5512 -1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 0 0 0 0 8 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 45 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 15 2 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 22 23 2 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 54 1 0 0 0 0 25 26 2 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 M END > ZINC04593964 $$$$ ZINC04594750 -OEChem-08230709453D 67 70 0 1 0 0 0 0 0999 V2000 -3.4082 0.2463 -3.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8610 1.3349 -2.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3430 2.6258 -2.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8407 3.6243 -1.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8563 3.3321 -1.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3745 2.0416 -0.9564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8732 1.0439 -1.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1195 1.6694 0.2231 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1665 0.2840 0.0883 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8791 2.6706 0.0833 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7848 1.8712 1.7261 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8864 1.1158 2.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0068 -0.2032 1.6845 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1021 -0.9518 2.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0898 -0.3973 2.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9886 0.9082 3.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8821 1.6788 2.9191 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7640 3.0736 3.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8026 3.7412 3.0504 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7222 3.6096 4.1587 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5401 4.9894 4.5724 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9800 5.5272 3.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7790 5.0278 5.8725 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9813 4.0428 6.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2799 4.0756 8.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3833 5.0986 8.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1846 6.0862 7.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8828 6.0510 6.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8867 5.6397 4.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8988 4.9801 4.6518 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9663 6.9543 5.0458 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2074 7.5345 5.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1807 6.8023 5.9985 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4055 7.3753 6.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6662 8.6778 5.8979 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6979 9.4137 5.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4656 8.8437 4.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9554 10.6943 4.8550 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2439 11.2192 5.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3084 4.4209 -0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8184 0.1923 -4.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3562 -0.7087 -3.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4459 0.4681 -3.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1117 2.8541 -3.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2170 4.6328 -2.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4935 0.0364 -1.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4049 2.5172 2.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2418 -0.6428 1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1906 -1.9768 1.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9431 -0.9924 3.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7609 1.3349 3.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6848 3.2459 6.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4349 3.3039 8.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8378 5.1261 9.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4841 6.8854 7.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7278 6.8228 5.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1631 7.4982 5.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9794 5.7845 6.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1608 6.8048 6.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6245 9.1234 6.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7092 9.4164 4.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0144 10.6138 4.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3821 11.1968 6.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3179 12.2472 4.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5081 4.9457 -0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1041 5.1241 0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9166 3.9804 0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 44 1 0 0 0 0 4 5 1 0 0 0 0 4 45 1 0 0 0 0 5 6 2 0 0 0 0 5 40 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 46 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 47 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 48 1 0 0 0 0 14 15 1 0 0 0 0 14 49 1 0 0 0 0 15 16 2 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 29 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 27 2 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 35 36 2 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 37 61 1 0 0 0 0 38 39 1 0 0 0 0 39 62 1 0 0 0 0 39 63 1 0 0 0 0 39 64 1 0 0 0 0 40 65 1 0 0 0 0 40 66 1 0 0 0 0 40 67 1 0 0 0 0 M END > ZINC04594750 $$$$ ZINC04618425 -OEChem-08230709453D 58 61 0 0 0 0 0 0 0999 V2000 1.8334 17.2091 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4425 17.5366 0.0904 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4362 16.4986 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0320 15.1970 0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8713 14.1312 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2454 14.3838 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7073 15.6876 0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8052 16.7469 0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2626 18.0280 0.1180 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0447 15.9342 0.1239 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9136 14.7998 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3756 12.7429 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2159 11.7538 0.0759 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7449 10.4344 0.0647 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6175 9.4072 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8108 9.6252 0.0795 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1108 7.9880 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5150 6.8460 0.0623 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6576 5.3067 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 5.1707 0.0332 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0333 3.8505 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1802 3.1580 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1817 1.7811 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2192 1.7448 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2397 3.1312 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2522 4.0766 0.0455 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6923 3.8075 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2002 3.7236 -1.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6582 4.8610 -1.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1196 4.7849 -3.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1327 3.5697 -3.9563 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6796 2.4315 -3.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2133 2.5084 -2.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0607 16.6303 -0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4226 18.1262 0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0778 16.6212 0.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0947 15.0049 0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9461 13.5620 0.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4031 18.4027 -0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7349 14.2036 -0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7185 14.1942 1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9504 15.1362 0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6867 12.5489 0.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2093 10.2601 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4965 7.8140 0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5129 7.8233 -0.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1138 3.7009 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1199 1.2463 -0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1457 1.1899 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8809 2.8628 0.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2077 4.6125 0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6521 5.8096 -1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4740 5.6742 -3.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4974 3.5095 -4.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6902 1.4820 -3.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8596 1.6191 -1.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 38 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 39 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 40 1 0 0 0 0 10 11 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 13 2 0 0 0 0 12 44 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 45 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 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 48 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 32 33 2 0 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 M END > ZINC04618425 $$$$ ZINC04621398 -OEChem-08230709453D 71 75 0 1 0 0 0 0 0999 V2000 10.2664 13.2963 4.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2106 12.7917 2.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5067 11.4338 2.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4508 10.9293 1.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7575 9.5918 1.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4437 9.3886 1.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2399 8.0321 1.0899 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4399 7.4520 1.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3480 8.3899 1.3420 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6962 5.9695 1.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1038 5.4407 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2387 3.9178 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6462 3.3890 -1.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9308 7.3911 0.9452 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5708 7.0652 1.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9499 8.4064 0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0041 9.7098 1.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3471 10.4077 0.8938 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4820 11.2200 1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3758 10.9258 -0.4377 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0508 6.1839 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7201 5.4820 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8083 5.8514 -1.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5884 5.2119 -1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2756 4.1917 -0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1964 3.8274 0.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4153 4.4704 0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9668 3.5014 -0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2115 4.2400 -0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4283 3.5932 -0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4865 2.2097 -0.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3294 1.4612 -0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9080 2.0977 -0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1514 1.3004 -0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3984 1.7702 -0.1932 N 0 5 0 0 0 0 0 0 0 0 0 0 4.1924 0.7554 -0.1489 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5003 -0.3283 -0.2010 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2480 -0.0307 -0.2740 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8180 12.5835 4.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7679 14.2637 4.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2531 13.4011 4.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2239 12.6869 2.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6589 13.5045 2.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4934 11.5386 3.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0583 10.7210 3.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4641 10.8244 0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8992 11.6421 0.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4981 5.7807 2.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7893 5.4628 1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3430 5.7104 -0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0587 5.8793 -0.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9994 3.6481 0.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2838 3.4792 0.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8855 3.6586 -2.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6012 3.8276 -1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7424 2.3040 -1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2215 8.6067 -0.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9393 7.9999 0.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1893 10.3631 0.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9057 9.4878 2.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6811 11.5724 -0.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7998 5.4956 0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3497 6.5199 -0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0516 6.6420 -1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8772 5.5014 -1.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9578 3.0406 1.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1311 4.1860 1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1736 5.3193 -0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3402 4.1696 -0.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4435 1.7137 -0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3822 0.3826 -0.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 18 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 12 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 12 13 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 13 56 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 21 1 0 0 0 0 16 17 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 17 18 1 0 0 0 0 17 59 1 0 0 0 0 17 60 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 61 1 0 0 0 0 21 22 1 0 0 0 0 21 62 1 0 0 0 0 21 63 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 64 1 0 0 0 0 24 25 1 0 0 0 0 24 65 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 66 1 0 0 0 0 27 67 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 68 1 0 0 0 0 30 31 1 0 0 0 0 30 69 1 0 0 0 0 31 32 2 0 0 0 0 31 70 1 0 0 0 0 32 33 1 0 0 0 0 32 71 1 0 0 0 0 33 34 1 0 0 0 0 34 38 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 M CHG 1 35 -1 M END > ZINC04621398 $$$$ ZINC04622827 -OEChem-08230709453D 62 65 0 0 0 0 0 0 0999 V2000 -5.3000 6.0715 -7.7545 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8440 5.6142 -7.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3902 5.6987 -6.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9341 5.2415 -6.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4996 5.3224 -4.6821 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5976 4.3193 -3.7316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0850 3.0214 -3.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0388 2.2535 -2.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5070 2.7710 -1.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0236 4.0596 -1.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0584 4.8486 -2.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6646 6.1201 -2.8203 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9227 6.4014 -4.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5767 7.9408 -4.8583 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1589 8.8418 -3.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5445 10.2276 -3.9208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3418 10.5724 -5.0665 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1638 11.1581 -2.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4784 10.9053 -1.5622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0350 12.0332 -1.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0900 12.9604 -2.0927 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5777 12.4524 -3.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4715 13.1709 -4.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6112 14.2554 -1.9579 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9559 14.4933 -2.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4666 15.7698 -2.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6403 16.8114 -1.6919 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3001 16.5797 -1.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7808 15.3048 -1.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4701 15.0790 -1.3441 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5205 12.2429 0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4563 1.7742 0.0186 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4724 0.7917 -0.1276 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4135 2.6674 1.1230 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 -5.9297 5.4278 -7.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3844 7.1011 -7.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6233 6.0113 -8.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2143 6.2579 -8.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7596 4.5846 -7.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0198 5.0550 -5.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4746 6.7283 -5.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3045 5.8852 -6.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8498 4.2119 -6.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4997 2.6124 -4.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4188 1.2427 -2.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6149 4.4578 -0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5045 8.9056 -2.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0462 8.3125 -3.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2977 9.9936 -1.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5167 13.6938 -4.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2854 13.8905 -4.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5358 12.4479 -5.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6024 13.6810 -2.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5130 15.9547 -2.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0429 17.8082 -1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6573 17.3952 -1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5673 11.9476 0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4209 13.2953 0.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9246 11.6376 1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8223 1.4622 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 13 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 10 2 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 22 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 20 31 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 28 2 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 33 2 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 M END > ZINC04622827 $$$$ ZINC04628151 -OEChem-08230709453D 63 66 0 0 0 0 0 0 0999 V2000 -2.9850 20.0250 -1.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4783 18.6074 -1.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2655 17.9904 -2.0956 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2626 18.0280 0.1171 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8053 16.7472 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4360 16.4986 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0320 15.1969 0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8714 14.1313 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2453 14.3838 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7076 15.6875 0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0447 15.9339 0.1230 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9135 14.7994 0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3757 12.7428 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2159 11.7538 0.0759 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7449 10.4344 0.0647 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6175 9.4072 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8108 9.6252 0.0795 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1108 7.9880 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5150 6.8460 0.0623 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6576 5.3067 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 5.1707 0.0332 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0333 3.8505 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1802 3.1580 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1817 1.7811 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2192 1.7448 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2397 3.1312 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2522 4.0766 0.0455 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6923 3.8075 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2002 3.7236 -1.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6582 4.8610 -1.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1196 4.7849 -3.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1327 3.5697 -3.9563 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6796 2.4315 -3.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2133 2.5084 -2.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4426 17.5363 0.0909 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8335 17.2087 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1394 20.7124 -1.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5834 20.1542 -2.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5987 20.2338 -0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0946 15.0047 0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9460 13.5619 0.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9503 15.1357 0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7345 14.2030 -0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7185 14.1941 1.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6867 12.5488 0.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2093 10.2601 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4965 7.8140 0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5129 7.8233 -0.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1138 3.7009 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1199 1.2463 -0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1457 1.1899 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8809 2.8628 0.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2077 4.6125 0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6521 5.8096 -1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4740 5.6742 -3.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4974 3.5095 -4.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6902 1.4820 -3.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8596 1.6191 -1.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4228 18.1257 0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0775 16.6206 0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0611 16.6299 -0.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 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 41 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 42 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 14 2 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 20 28 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 25 26 2 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 33 34 2 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 37 61 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 M END > ZINC04628151 $$$$ ZINC04632872 -OEChem-08230709453D 63 66 0 0 0 0 0 0 0999 V2000 0.9571 -4.7658 -0.9344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0571 -4.1342 -0.0217 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0390 -2.7751 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8130 -2.0993 0.8495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8349 -0.7210 0.8610 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 0.8539 -0.6886 -0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8722 -2.0670 -0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0179 1.4714 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0758 2.3142 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 3.5816 0.0146 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6950 3.5744 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1362 2.2855 0.0191 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0898 1.9844 0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7234 5.0050 0.0430 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4595 6.3007 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1257 7.6524 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3362 7.7319 0.0623 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3768 8.7728 0.0504 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9961 10.0294 0.0623 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2749 11.1084 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9266 12.4307 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3207 12.5244 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9282 13.7622 0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1586 14.9164 0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7681 14.8307 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1518 13.5935 0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 15.9645 0.0841 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4027 15.8022 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7627 16.1341 0.1102 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4978 1.9001 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8999 0.7549 0.6771 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2236 0.3692 0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1577 1.1251 -0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7622 2.2687 -0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4393 2.6574 -0.7082 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4624 0.7449 -0.0536 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8002 -0.4417 0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7078 -4.4703 -1.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9786 -4.4606 -0.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8715 -5.8482 -0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4599 -2.6543 1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4982 -0.1962 1.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4994 -0.1387 -1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5330 -2.5969 -1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1698 6.1974 0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1541 6.2065 -0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5911 8.7092 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8028 11.0376 0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9222 11.6275 0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0058 13.8332 0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9260 13.5257 0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7131 15.2458 0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6974 15.2550 -0.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8804 16.7819 0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9456 16.4912 -0.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1745 0.1687 1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5348 -0.5198 1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4916 2.8545 -1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1324 3.5471 -1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2446 -1.2858 0.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8695 -0.6313 0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5440 -0.3131 1.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 5 43 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 44 1 0 0 0 0 8 45 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 31 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 16 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 25 26 2 0 0 0 0 25 30 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 35 2 0 0 0 0 34 37 1 0 0 0 0 35 36 1 0 0 0 0 35 59 1 0 0 0 0 36 60 1 0 0 0 0 37 38 1 0 0 0 0 38 61 1 0 0 0 0 38 62 1 0 0 0 0 38 63 1 0 0 0 0 M END > ZINC04632872 $$$$ ZINC04633329 -OEChem-08230709453D 63 66 0 0 0 0 0 0 0999 V2000 -11.8696 -0.4601 -0.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6306 0.9179 -0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5686 1.5961 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2621 1.4395 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0269 2.6699 0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7477 3.1527 0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6833 2.4219 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9130 1.2011 -0.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1882 0.7078 -0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3850 2.9165 0.0526 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3498 2.0663 0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5550 0.8789 0.3376 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9371 2.5912 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7815 1.2152 0.4138 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2526 2.0900 0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0426 1.3861 0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1716 2.1053 0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1131 3.4879 0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1268 4.1066 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2529 3.4033 0.2157 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1926 5.5763 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9799 6.3294 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9126 7.6966 -0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3155 8.3214 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4825 7.5799 -0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4275 6.2115 -0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4722 1.4101 0.6004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6814 0.5162 1.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8931 -0.1308 1.7751 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9060 0.1049 0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7028 0.9962 -0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4884 1.6437 -0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6969 1.2249 -1.0939 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4192 2.1510 -2.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0983 -0.5351 0.9828 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2382 -1.4356 2.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0420 -0.0352 0.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0415 -1.1628 0.8215 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.0041 -0.8432 -1.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2839 -1.1022 -0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5715 -0.3969 -1.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8519 3.2373 0.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5653 4.1012 0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0848 0.6398 -1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3650 -0.2415 -1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2261 3.8728 0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8115 3.3035 1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7368 3.0871 -0.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0207 4.0721 0.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9391 5.8432 0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8204 8.2805 -0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3635 9.3921 -0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4385 8.0731 -0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3392 5.6337 -0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8943 0.3304 2.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0537 -0.8226 2.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3279 2.3315 -1.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5718 1.7931 -2.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1806 3.1251 -1.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2934 2.2411 -2.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0973 -0.8921 3.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4894 -2.2239 2.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2343 -1.8777 2.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 45 1 0 0 0 0 10 11 1 0 0 0 0 10 46 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 27 1 0 0 0 0 18 19 2 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 25 2 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 30 31 2 0 0 0 0 30 35 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 37 38 3 0 0 0 0 M END > ZINC04633329 $$$$ ZINC04633338 -OEChem-08230709453D 63 67 0 0 0 0 0 0 0999 V2000 0.2462 -1.9026 14.9856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2276 -1.0515 13.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1495 -1.5570 12.9371 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5853 -0.7799 11.8822 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0973 0.5110 11.7243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1681 1.0138 12.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2605 0.2328 13.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3688 2.4115 12.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5363 1.3005 10.6567 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4777 0.9331 9.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0416 -0.1207 8.9395 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0291 2.0299 8.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1549 2.0751 7.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9351 3.0317 6.6194 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9680 3.1559 5.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7618 4.1294 4.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7924 4.2492 3.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0339 3.4015 2.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2470 2.4276 3.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2073 2.3060 4.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0759 3.5578 0.7181 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3107 4.1825 0.3955 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7005 2.2937 0.1886 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8813 4.6228 0.2927 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5667 4.3904 0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0619 3.1075 0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2481 2.8643 1.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0697 3.8838 1.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5961 5.2067 1.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2626 5.4668 1.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2086 6.7888 1.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6193 7.8027 1.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9310 7.5481 1.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4220 6.2789 1.8546 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4257 3.0753 9.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9814 4.2592 9.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0993 2.5697 10.7931 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2417 3.0307 11.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1263 -2.4686 14.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5009 -1.2627 15.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5458 -2.5921 15.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5285 -2.5608 13.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3047 -1.1755 11.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9808 0.6244 14.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2651 3.1131 12.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3844 2.4612 12.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3754 2.6712 11.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6371 1.3538 6.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4668 3.6255 7.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3547 4.7916 5.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4090 5.0060 2.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6595 1.7641 2.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5894 1.5479 4.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0969 5.4084 -0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6916 2.2815 0.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6207 1.8507 1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0849 3.6758 1.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2229 7.0009 0.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2541 8.8190 1.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5675 8.3700 2.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4409 6.0965 2.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2704 4.5009 8.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1417 4.9748 10.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 44 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 9 37 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 35 1 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 14 15 1 0 0 0 0 14 49 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 28 29 2 0 0 0 0 28 57 1 0 0 0 0 29 34 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 33 34 2 0 0 0 0 33 60 1 0 0 0 0 34 61 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 37 38 1 0 0 0 0 M END > ZINC04633338 $$$$ ZINC04638704 -OEChem-08230709453D 65 69 0 0 0 0 0 0 0999 V2000 6.9530 -1.9178 -1.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1069 -0.4002 -0.9982 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4952 -0.0636 -0.9613 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8077 1.2541 -0.8576 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1384 1.6495 -0.8166 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4589 2.9861 -0.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4451 3.9417 -0.6457 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1096 3.5409 -0.6814 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7958 2.2032 -0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7861 5.3794 -0.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7457 6.3188 -0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0523 7.6684 -0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4687 8.0345 -0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8762 9.3686 -0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2065 9.6660 -0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1652 8.6577 -0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8031 7.3498 -0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4394 7.0042 -0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0545 5.7307 -0.4950 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9907 8.6946 -0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2828 9.8746 -0.3203 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6991 8.3225 -0.1917 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6930 9.2951 -0.1241 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4526 8.9375 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3878 9.9809 0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0860 7.5113 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6639 6.6772 -1.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3184 5.3448 -1.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3959 4.8290 -0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8146 5.6569 0.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1592 6.9891 0.8651 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0483 3.4778 -0.2042 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7984 2.7999 0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9678 3.3378 2.0121 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3225 1.4145 0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0326 0.6172 1.9423 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6149 -0.6183 1.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6675 -0.5225 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0943 0.7038 -0.2518 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8940 -2.1745 -1.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4348 -2.2620 -2.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4205 -2.3982 -0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6251 -0.0560 -0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6394 0.0802 -1.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9230 0.9091 -0.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4939 3.2930 -0.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3223 4.2781 -0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7620 1.8926 -0.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7159 5.9946 -0.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1415 10.1583 -0.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5209 10.6960 -0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2129 8.9181 -0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5591 6.5804 -0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4661 7.3812 -0.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2670 10.1568 1.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6817 10.9091 -0.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4444 9.6315 -0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3806 7.0769 -1.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7642 4.6999 -1.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0953 5.2537 1.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7106 7.6304 1.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9866 3.0269 -1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1060 0.8868 2.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3093 -1.4832 1.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4075 -1.3056 -0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 45 1 0 0 0 0 6 7 1 0 0 0 0 6 46 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 47 1 0 0 0 0 9 48 1 0 0 0 0 10 19 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 49 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 50 1 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 16 17 2 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 17 53 1 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 29 30 2 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 39 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 36 63 1 0 0 0 0 37 38 2 0 0 0 0 37 64 1 0 0 0 0 38 39 1 0 0 0 0 38 65 1 0 0 0 0 M END > ZINC04638704 $$$$