ZINC00585266 -OEChem-08230709463D 56 59 0 1 0 0 0 0 0999 V2000 -1.5970 5.3666 -5.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5375 4.2961 -4.9306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1510 4.7857 -3.6498 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2413 5.5716 -3.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9817 6.0474 -4.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7943 7.1805 -4.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4908 7.6257 -5.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3944 6.9582 -6.9932 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5943 5.8369 -7.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8874 5.3790 -6.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8567 3.9538 -6.1361 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.7298 5.9856 -2.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9441 6.8080 -1.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4045 7.1914 -0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6447 6.7614 0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4285 5.9446 -0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9803 5.5602 -1.8148 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7758 5.4810 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3872 4.6567 -1.0720 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0909 7.1396 1.4489 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5252 4.3911 -2.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2406 3.7540 -1.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5700 3.2480 -0.2086 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5086 3.4945 -0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2134 3.9021 1.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5652 3.3457 2.2887 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0237 3.8065 3.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7812 1.8281 2.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3029 1.2376 1.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5589 0.2858 1.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7315 1.8043 -0.1202 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1647 3.6293 2.2774 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7480 3.0137 -4.6605 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8093 5.5712 -4.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1518 5.0112 -6.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1597 6.2800 -5.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8768 7.7071 -3.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1171 8.5019 -5.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9458 7.3153 -7.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5205 5.3185 -8.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9776 7.1436 -1.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7975 7.8276 0.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5938 4.9273 -2.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6505 4.9088 0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4093 6.3465 0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2596 4.3218 -0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4839 4.6150 -2.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2999 3.6012 -1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2812 3.6833 1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0634 4.9808 0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2115 1.4013 3.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8411 1.6121 2.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6905 3.3007 3.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4318 2.2256 -4.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2331 2.7055 -5.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0165 3.1963 -3.8733 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 11 1 0 0 0 0 2 3 1 0 0 0 0 2 33 1 0 0 0 0 3 4 2 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 38 1 0 0 0 0 8 9 2 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 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 20 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 21 22 2 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 31 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 32 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 2 0 0 0 0 29 31 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 M END > ZINC00585266 $$$$ ZINC00588468 -OEChem-08230709463D 47 50 0 0 0 0 0 0 0999 V2000 -1.5664 2.6157 1.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2179 2.4308 0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0147 1.5318 0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0431 0.1293 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1035 -0.8776 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2775 -0.5620 0.1182 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7317 -2.1732 -0.0872 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3504 0.4316 0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5818 -2.5025 -0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5378 -1.6208 -0.1456 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2876 -0.3081 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0674 0.8060 0.0325 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2304 1.9214 0.1637 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 0.8326 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1058 1.6019 -0.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4855 1.6303 -1.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2311 0.8854 -0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5986 0.1136 0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2181 0.0848 0.8684 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4242 -0.8849 2.0698 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2947 2.4096 -1.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9499 -3.9572 -0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4488 -4.1036 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1922 -4.0479 -1.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5668 -4.1762 -1.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2002 -4.3720 -0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4513 -4.4332 1.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0775 -4.2992 0.9578 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5517 -4.5041 -0.1026 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4365 3.2661 1.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7901 1.6461 2.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7207 3.0670 2.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9940 3.4005 -0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0636 1.9796 -0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9828 2.2318 -1.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3097 0.9064 -0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1836 -0.4671 1.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1512 3.4171 -1.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8219 2.4608 -2.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3244 1.9352 -2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4983 -4.5257 0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5838 -4.3349 -1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6982 -3.8999 -2.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1475 -4.1279 -2.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9421 -4.5859 1.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4942 -4.3467 1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8612 -5.4164 -0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 13 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 9 22 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 M END > ZINC00588468 $$$$ ZINC00589395 -OEChem-08230709463D 47 50 0 0 0 0 0 0 0999 V2000 -3.9823 10.5478 0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0319 9.3529 0.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5737 8.2516 0.0834 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8476 7.1032 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3170 5.9952 -0.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5824 4.8283 -0.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3672 4.7619 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9012 5.8746 0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6381 7.0401 0.7482 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5751 3.5085 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8298 3.4245 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1604 2.0637 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3880 1.3813 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3930 0.0190 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1734 -0.6775 -0.0128 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 -0.0164 1.3613 0.0095 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0695 2.2844 0.0189 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1708 -2.4135 -0.0227 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7786 4.5598 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6257 4.7680 1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5114 5.8257 1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5536 6.6853 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7127 6.4875 -1.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8262 5.4305 -1.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6834 8.0374 0.0011 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7390 7.6868 0.8854 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9105 8.3734 -1.3608 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9034 9.3290 0.6835 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1030 10.8307 -0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9520 10.2762 1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5691 11.3879 1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9112 9.0700 1.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0622 9.6245 0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2583 6.0474 -1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9483 3.9666 -1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0377 5.8248 1.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2756 7.9037 1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3178 1.9306 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3280 -0.5214 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9290 -0.5513 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5909 4.1001 1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1704 5.9855 1.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7503 7.1622 -1.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1701 5.2774 -1.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4091 10.0002 1.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9409 9.4142 0.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 36 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 10 18 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 20 1 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 27 2 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 M END > ZINC00589395 $$$$ ZINC00592399 -OEChem-08230709463D 47 49 0 0 0 0 0 0 0999 V2000 -1.1185 3.2954 -1.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0436 1.7723 -1.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4274 1.1861 -2.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1765 1.4013 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8462 1.8725 1.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4836 3.0834 1.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0971 3.5220 2.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0759 2.7377 3.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4335 1.5164 2.9165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8172 1.0899 1.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7346 3.2012 4.7301 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1213 3.3297 4.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7290 3.7566 5.9451 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9635 4.0669 7.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5867 3.9463 7.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9686 3.5151 5.8506 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 3.3625 5.7915 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0636 2.0622 5.2902 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2750 4.5408 5.1659 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3329 3.3942 7.3542 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0187 2.3765 8.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3474 2.4556 9.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0266 1.4166 10.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7427 0.3607 9.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0462 0.3685 8.5811 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 1.3309 7.8026 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2371 -0.9687 10.8655 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7363 3.5597 -2.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5576 3.7130 -0.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1151 3.6985 -1.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0471 1.3692 -1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3740 0.1011 -2.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0451 1.4504 -3.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5761 1.5893 -2.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0500 0.3193 -0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7991 1.8782 -0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2781 3.6886 1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8159 4.4694 3.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1918 0.9047 3.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0934 0.1432 1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7195 3.0921 3.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8039 3.8526 5.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4429 4.4050 7.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9938 4.1902 7.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8986 4.1224 7.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9052 3.3003 9.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2303 1.4270 11.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 38 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 14 15 2 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 46 1 0 0 0 0 23 24 1 0 0 0 0 23 47 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 M END > ZINC00592399 $$$$ ZINC00596548 -OEChem-08230709463D 48 51 0 0 0 0 0 0 0999 V2000 -10.0145 6.7863 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5431 7.5139 1.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3996 8.3661 2.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9685 9.0342 3.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6776 8.8517 3.8475 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8174 7.9970 3.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2469 7.3284 2.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3784 6.4664 1.3701 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0331 6.4107 1.7293 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4404 7.2069 2.6174 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1551 6.8845 2.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1597 7.3807 3.4640 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9416 6.8850 3.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6627 5.8213 2.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6800 5.3021 1.7607 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9272 5.8444 1.8646 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1508 5.5633 1.2433 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4401 4.2532 0.9005 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0951 3.6813 0.7999 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1014 2.5390 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2822 1.9507 -0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4650 0.5954 -0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7409 0.0633 -0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7900 0.9182 -0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5307 2.2624 -0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3036 2.7339 -0.6078 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 7.4688 4.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1409 9.6923 5.2684 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -10.4490 5.8288 0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7660 7.3875 -0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1693 6.6163 -0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4074 8.5103 1.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6404 9.6996 3.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8114 7.8518 3.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7121 5.9068 0.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6654 5.4107 2.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1617 3.8933 0.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7893 3.2985 1.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3957 4.4522 0.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4072 2.9218 -1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8008 1.7681 0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3757 -0.0410 0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9138 -0.9919 -0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7970 0.5380 -0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3423 2.9348 -0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8071 6.9435 5.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1112 7.3592 3.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0437 8.5261 4.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 33 1 0 0 0 0 5 6 2 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 17 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 27 1 0 0 0 0 14 15 2 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > ZINC00596548 $$$$ ZINC00645597 -OEChem-08230709463D 43 45 0 0 0 0 0 0 0999 V2000 0.2050 7.7857 7.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8694 6.5741 6.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0335 5.3225 6.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9642 6.7980 5.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1996 6.8081 4.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2864 7.0125 3.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1378 7.2064 2.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0972 7.2015 3.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1844 6.9928 4.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2485 7.4669 0.7464 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5514 7.9747 0.4939 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 8.1655 0.3646 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1718 5.9794 0.0226 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0441 5.1742 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2068 5.7445 0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3399 4.9545 0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2383 3.5847 0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9736 2.9707 0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1803 3.7730 0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4399 3.1583 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5362 1.8032 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4014 1.0137 0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8360 1.5748 0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3544 2.8274 0.7273 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0401 5.7740 0.5821 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7954 7.9192 6.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1365 7.6238 8.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8005 8.6774 7.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8698 6.4407 7.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9668 5.4560 6.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5069 4.4594 6.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0350 5.1606 8.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0969 6.6559 5.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2516 7.0204 2.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9943 7.3574 2.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1496 6.9845 4.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9100 5.6673 -0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 6.8174 0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3278 3.7575 0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5062 1.3331 0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5047 -0.0592 0.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7072 0.9504 0.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7694 2.5440 -0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 17 18 2 0 0 0 0 17 24 1 0 0 0 0 18 23 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > ZINC00645597 $$$$ ZINC00658959 -OEChem-08230709463D 56 58 0 0 0 0 0 0 0999 V2000 5.5758 4.7820 4.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2045 3.6367 3.8069 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4413 3.7464 2.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0263 2.6907 1.7551 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3657 1.5332 2.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1240 1.4240 3.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5412 2.4739 4.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2395 2.3323 6.1772 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0970 4.9180 1.7645 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5381 4.8398 0.2077 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5030 4.1063 -0.5339 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1440 6.1577 -0.1489 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0712 3.8639 0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8428 4.4689 0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6911 3.7070 0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7675 2.3316 0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0033 1.7264 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1507 2.4948 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6031 1.5572 0.2777 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5420 2.0514 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5847 3.1995 -0.6304 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7461 1.1975 -0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6990 -0.1229 0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8277 -0.9130 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0016 -0.4027 -0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0538 0.9039 -0.9075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9338 1.7063 -0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2289 -1.2736 -0.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6690 -1.4029 -1.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9072 -2.6604 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3564 -0.6416 0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4914 4.6725 4.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9302 4.7786 5.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8511 5.7232 4.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2153 2.7747 0.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8202 0.7121 1.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3901 0.5177 4.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1854 5.7774 2.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7841 5.5384 0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7320 4.1802 0.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0666 0.6566 -0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1115 2.0254 -0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6187 0.6659 0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7820 -0.5239 0.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7937 -1.9336 0.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9733 1.2962 -1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9758 2.7260 -1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8657 -1.8531 -2.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5567 -2.0328 -2.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8982 -0.4149 -2.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5937 -2.5682 1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7949 -3.2903 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1039 -3.1106 -0.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5856 0.3464 -0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2441 -1.2715 0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0429 -0.5494 1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 5 6 2 0 0 0 0 5 36 1 0 0 0 0 6 7 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 38 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 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 20 21 2 0 0 0 0 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 44 1 0 0 0 0 24 25 1 0 0 0 0 24 45 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 46 1 0 0 0 0 27 47 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 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 M END > ZINC00658959 $$$$ ZINC00659843 -OEChem-08230709463D 50 52 0 0 0 0 0 0 0999 V2000 -1.1887 6.2116 -0.9249 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2938 5.6494 0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0596 6.3915 1.1535 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7520 5.8267 2.2325 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3379 6.7972 3.4396 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8524 5.9321 4.4426 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1338 7.7922 2.8104 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0405 7.6315 4.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4423 8.8555 3.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5265 9.5080 4.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2031 8.9410 5.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7974 7.7186 5.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7164 7.0644 5.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6825 9.8363 6.0377 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.1803 4.2561 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 3.9296 0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9161 2.6266 0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.6372 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2169 1.9589 -0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6655 3.2588 -0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5216 0.3160 -0.1962 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6729 -0.7021 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4944 -0.4747 0.2863 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1743 -2.1231 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6869 -2.4798 -1.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2643 -3.9571 -1.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1272 -4.0070 -0.9024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0209 -3.0941 0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2308 6.0323 -0.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0166 7.2840 -1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9660 5.7252 -1.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8882 4.8671 2.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0885 9.3001 2.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8431 10.4622 3.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3256 7.2754 6.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3998 6.1098 5.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1331 4.6977 0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9181 2.3735 0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8685 1.1883 -0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6682 3.5072 -0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4445 0.1323 -0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9729 -2.2487 0.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2139 -1.8454 -2.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7717 -2.3840 -1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9624 -4.6280 -1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1862 -4.1996 -2.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3664 -5.0257 -0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8932 -3.6192 -1.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2601 -3.6916 1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9016 -2.5376 0.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 2 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 32 1 0 0 0 0 5 6 2 0 0 0 0 5 7 2 0 0 0 0 5 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 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 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 38 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 39 1 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 28 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > ZINC00659843 $$$$ ZINC00666704 -OEChem-08230709463D 47 50 0 0 0 0 0 0 0999 V2000 -5.9753 -2.1347 -0.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9209 -0.8063 -1.1349 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7449 -0.1398 -1.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6655 -0.7545 -0.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4686 -0.0844 -0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3423 1.2205 -0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4285 1.8392 -1.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6240 1.1599 -1.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6832 1.7591 -2.1009 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4886 3.0920 -2.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0628 1.9416 -0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9529 3.0754 -1.0188 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 1.3436 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2207 1.9876 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3943 1.2442 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6179 1.8728 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6842 3.2614 0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5019 4.0095 0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2767 3.3686 0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5587 5.3589 0.3887 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9938 3.9380 0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1548 3.3350 0.1401 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1375 4.2688 0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5329 4.2045 0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2720 5.3623 0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6382 6.5901 0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2609 6.6676 0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5015 5.5133 0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1720 5.2667 0.3432 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0060 5.2850 0.2795 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.9680 -2.5517 -0.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2308 -2.7536 -1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7688 -2.1119 0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7629 -1.7617 -0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6292 -0.5665 0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3334 2.8460 -1.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4087 3.4507 -3.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2232 3.7415 -1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6855 3.1004 -3.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1237 0.4671 0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3446 0.1708 -0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5263 1.2929 -0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3639 3.9422 0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5649 5.8393 -0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0301 3.2514 0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2275 7.4912 0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7752 7.6266 0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 34 1 0 0 0 0 5 6 1 0 0 0 0 5 35 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 29 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 30 1 0 0 0 0 26 27 2 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 M END > ZINC00666704 $$$$ ZINC00673762 -OEChem-08230709463D 50 52 0 0 0 0 0 0 0999 V2000 -8.1491 -0.3981 4.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8387 -1.6252 3.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5638 -1.8912 2.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2816 -3.0146 1.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2681 -3.8777 1.9019 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5452 -3.6102 3.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8291 -2.4822 3.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4489 -4.5469 3.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9804 -5.0149 1.1438 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1607 -4.8702 -0.2878 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.7520 -3.7831 -0.9863 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0768 -6.1761 -0.8416 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5133 -4.3818 0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5213 -5.3373 0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2291 -4.9579 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9265 -3.6149 0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9263 -2.6582 0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2153 -3.0438 0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6190 -3.2273 1.0255 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4252 -3.8922 0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2327 -4.8789 -0.1908 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 -3.4218 0.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0290 -2.2892 1.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3185 -1.8558 1.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3889 -2.5407 1.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1741 -3.6634 0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8885 -4.1083 0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5655 -5.8142 -0.9837 I 0 0 0 0 0 0 0 0 0 0 0 0 -9.0721 -3.3035 0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9010 -0.6424 4.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2415 -0.0518 4.7165 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5295 0.3873 3.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3515 -1.2196 1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2647 -2.2715 4.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4908 -4.1842 3.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4221 -4.5913 4.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6407 -5.5427 3.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2607 -5.8895 1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7572 -6.3814 0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4547 -5.7046 0.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6953 -1.6136 0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9923 -2.3000 0.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4637 -2.4799 1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1949 -1.7539 1.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4935 -0.9801 2.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3966 -2.1967 1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0139 -4.1933 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0020 -3.8059 0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2981 -2.3678 -0.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4878 -3.9457 -0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 38 1 0 0 0 0 10 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 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 20 21 2 0 0 0 0 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 44 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 25 26 2 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 M END > ZINC00673762 $$$$ ZINC00678357 -OEChem-08230709463D 49 52 0 0 0 0 0 0 0999 V2000 -0.4887 -6.6439 -7.8666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3243 -5.4619 -7.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0084 -4.6917 -8.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7561 -3.6064 -7.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8216 -3.2880 -6.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1356 -4.0595 -5.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3905 -5.1527 -6.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1996 -3.7401 -4.2782 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3580 -3.1898 -3.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -2.7597 -2.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4713 -2.2313 -1.8868 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5724 -2.1097 -2.6434 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7497 -1.5543 -2.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8530 -1.4354 -2.9075 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8316 -1.8586 -4.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7066 -2.4020 -4.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5504 -2.5395 -3.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4306 -3.0711 -4.5037 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2435 -2.8906 -1.6164 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2636 -2.3891 -0.0383 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4317 -2.9450 0.5496 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0377 -2.6279 0.4803 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4883 -0.6416 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3893 0.1962 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5649 1.5671 -0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8410 2.1009 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9405 1.2620 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7636 -0.1087 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0624 3.8227 -0.0785 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4998 -2.7701 -8.9179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1382 -7.5355 -7.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3276 -6.7952 -7.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8649 -6.4558 -8.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9589 -4.9385 -9.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4051 -2.4399 -6.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1404 -5.7573 -5.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4342 -3.9031 -3.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7803 -1.2219 -1.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7567 -1.0074 -2.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7189 -1.7544 -4.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7037 -2.7254 -5.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4367 -3.2758 -1.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6068 -0.2207 -0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2936 2.2214 -0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9369 1.6781 -0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6218 -0.7637 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5021 -3.1750 -9.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9657 -2.7867 -9.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5696 -1.7435 -8.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 9 18 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 15 16 2 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 20 21 2 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 M END > ZINC00678357 $$$$ ZINC00708281 -OEChem-08230709463D 48 51 0 0 0 0 0 0 0999 V2000 5.6878 -8.2154 1.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7866 -7.2151 1.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3044 -6.0155 0.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4811 -5.0966 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1317 -5.3785 -0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6138 -6.5823 0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4436 -7.4992 0.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2953 -4.4500 -0.7949 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9575 -4.3856 -0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4320 -5.3005 0.3533 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8553 -5.2387 0.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6170 -4.2618 0.1979 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0916 -3.3466 -0.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1946 -3.4120 -0.9424 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1012 -2.0515 -1.2500 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9521 -1.2757 -2.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3372 -1.5197 -2.5320 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0208 -0.8601 -3.3617 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 0.1104 -4.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1897 0.0677 -3.4971 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1449 1.0017 -5.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4011 -6.1896 1.5204 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7282 -6.0688 1.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1600 -4.8982 2.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4726 -4.7804 2.9679 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3537 -5.8303 2.7847 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9257 -6.9989 2.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6158 -7.1213 1.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7835 -5.7005 3.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7007 -8.0248 2.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3164 -9.2232 1.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6983 -8.1215 1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3538 -5.7969 0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8862 -4.1598 -0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5641 -6.8027 0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0423 -8.4371 1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6542 -3.8512 -1.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 1.8936 -4.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9581 0.4643 -5.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4032 1.2919 -5.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8639 -6.9410 1.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4712 -4.0796 2.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8101 -3.8689 3.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6164 -7.8169 2.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2822 -8.0342 1.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8684 -6.0482 4.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0900 -4.6560 3.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4265 -6.3034 2.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 9 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 22 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 20 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > ZINC00708281 $$$$ ZINC00755097 -OEChem-08230709463D 48 51 0 0 0 0 0 0 0999 V2000 7.9594 -0.4381 1.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8147 -1.6669 0.6254 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0450 -1.3147 -0.5544 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8252 -2.2924 -1.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2650 -3.4089 -1.2614 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0541 -2.0086 -2.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5384 -1.5790 -3.8733 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5297 -1.4332 -4.7383 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3482 -1.7513 -4.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5931 -2.1297 -2.8536 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5439 -2.5180 -2.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2573 -2.5335 -2.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9709 -2.1609 -3.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0217 -1.7623 -4.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7281 -1.3885 -5.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4377 -1.4090 -6.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4032 -1.7964 -5.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6533 -2.1655 -4.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2230 -2.9226 -1.6062 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2863 -2.5340 0.0023 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5358 -3.0075 0.4858 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0473 -2.9402 0.5673 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3374 -0.7761 0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1612 -0.0544 0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2007 1.3244 0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4177 1.9825 0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5945 1.2597 0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5538 -0.1192 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4681 3.7144 0.3924 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.9894 -1.3086 -4.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4727 0.3536 0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9714 -0.0900 1.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5371 -0.7025 2.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3013 -2.4585 1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8027 -2.0149 0.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7569 -2.8075 -0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5216 -1.0864 -6.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2142 -1.1213 -7.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6120 -1.8046 -5.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1592 -2.4644 -3.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4675 -3.4206 -1.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7888 -0.5682 0.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7184 1.8884 0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5449 1.7728 0.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4724 -0.6836 0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -0.9767 -5.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3622 -0.5323 -3.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5673 -2.2213 -4.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 34 1 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 10 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 30 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 36 1 0 0 0 0 12 13 2 0 0 0 0 12 19 1 0 0 0 0 13 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 17 18 2 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 20 21 2 0 0 0 0 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 42 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 M END > ZINC00755097 $$$$ ZINC00766064 -OEChem-08230709463D 50 53 0 0 0 0 0 0 0999 V2000 7.8218 0.4035 1.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4639 0.2141 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7608 0.3321 -1.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4060 0.6417 -1.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7643 0.8312 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4753 0.7172 1.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2956 1.1670 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5106 -0.0566 -0.1582 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1176 0.0030 -0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4080 -1.0939 -0.3247 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0852 -1.0007 -0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1450 0.7020 -0.0832 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5035 1.1564 -0.0037 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8610 -1.9976 -0.4742 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2244 -1.4491 -0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2107 -2.5203 -0.8559 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9111 -3.8236 -0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -4.0591 0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6731 -3.0571 0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5047 0.7939 -2.7356 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6608 0.3115 -3.9747 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2811 1.2748 -4.7616 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1900 0.8935 -5.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4757 -0.4462 -5.9214 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8565 -1.4076 -5.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9502 -1.0332 -4.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2764 -2.0817 -3.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7360 -3.3772 -3.7149 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3744 0.3109 2.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5167 -0.0261 -0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2627 0.1838 -2.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9781 0.8688 2.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0644 1.8689 -0.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0485 1.6182 0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9599 -0.9082 -0.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4430 -1.1801 0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3079 -0.5681 -1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1172 -2.6485 -1.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2269 -2.2087 -0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6636 -4.5982 -0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6479 -5.0241 0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2779 -3.5583 0.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6626 -2.6155 1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0554 2.3206 -4.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6751 1.6417 -6.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1837 -0.7419 -6.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0817 -2.4527 -5.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5179 -1.9115 -2.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1969 -2.0221 -3.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3430 -4.1025 -3.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 2 3 2 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 31 1 0 0 0 0 4 5 2 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 35 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 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 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 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 2 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 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 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > ZINC00766064 $$$$ ZINC00766095 -OEChem-08230709463D 52 55 0 0 0 0 0 0 0999 V2000 -0.0072 1.0769 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3741 1.7874 -1.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4011 3.1682 -1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0482 3.8424 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3252 3.1271 1.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3446 1.7463 1.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0685 5.2007 0.0302 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2732 5.8229 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4429 5.0764 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6665 5.7118 -0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7259 7.0896 -0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5616 7.8354 -0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3357 7.2054 -0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0620 7.7796 -0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4600 7.9107 -1.8131 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7588 8.5815 -1.9098 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3315 8.8150 -3.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5008 9.4130 -3.2509 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0137 9.6239 -4.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7943 8.9358 -5.4800 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.7091 8.4341 -4.2549 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.2077 10.2285 -4.8030 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.3419 9.5743 -4.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6251 10.3558 -4.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8555 10.4049 -5.9417 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6390 11.0467 -6.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3843 10.2452 -6.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0216 11.1818 -6.2223 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0090 -0.0027 -0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6438 1.2623 -2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6921 3.7226 -2.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6007 3.6495 2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 1.1890 1.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3968 3.9999 0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5774 5.1315 -0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6108 8.9114 -0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4266 7.7884 -0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8137 7.1937 0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9931 8.7711 0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7082 8.4966 -2.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5289 6.9192 -2.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2203 8.8632 -1.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4442 8.5558 -4.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1673 9.5497 -3.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5288 11.3704 -4.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4692 9.8613 -3.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9913 9.3930 -6.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5271 12.0722 -6.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7785 11.0457 -7.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5143 10.7078 -6.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4913 9.2235 -6.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8316 10.8325 -5.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 2 3 2 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 31 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 35 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 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 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 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 22 27 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 26 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 M END > ZINC00766095 $$$$ ZINC00766138 -OEChem-08230709463D 51 54 0 0 0 0 0 0 0999 V2000 1.6069 6.2573 0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4934 5.6069 0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4320 4.2261 0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4843 3.4957 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6003 4.1459 -0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6592 5.5269 -0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4176 1.9904 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1102 1.5481 -0.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0984 0.0890 -0.7921 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9981 -0.5503 -1.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0110 -1.8609 -1.4933 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0723 -2.4365 -2.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0695 -1.0625 -2.3991 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0248 0.1529 -1.7977 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3174 -3.7776 -2.2724 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2419 -4.3794 -3.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4710 -5.8884 -3.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8280 -6.1460 -3.8437 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9255 -5.4680 -3.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6252 -3.9712 -2.9116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0727 -7.5528 -3.8993 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4714 1.4630 1.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4184 1.6947 2.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4655 1.2064 3.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5703 0.4957 3.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6257 0.2689 3.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5762 0.7524 1.8405 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6545 7.3361 0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3288 6.1776 0.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4380 3.7180 0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4243 3.5751 -0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5290 6.0350 -0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2618 1.5981 -0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0302 2.0022 -1.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7325 1.8645 -0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8536 -0.4323 -0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2386 -3.9376 -4.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2828 -4.1925 -2.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4606 -6.3328 -2.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6811 -6.3324 -3.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8260 -5.7363 -4.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9538 -5.9058 -2.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8892 -5.6117 -3.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3972 -3.4879 -2.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6107 -3.5315 -3.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4146 -8.0466 -4.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4428 2.2537 1.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3593 1.3833 4.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6087 0.1175 5.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4888 -0.2862 3.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4008 0.5752 1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 3 30 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 10 14 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 15 20 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 25 26 2 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 M END > ZINC00766138 $$$$ ZINC00773650 -OEChem-08230709463D 57 59 0 0 0 0 0 0 0999 V2000 1.4227 1.6154 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7527 1.5927 -1.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 1.5718 1.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8540 2.9300 1.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5026 3.3820 2.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0136 2.4650 3.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8681 1.0954 3.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2217 0.6578 2.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7043 2.9409 4.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9287 4.2681 5.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6505 4.1245 6.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7495 2.8344 6.5931 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2493 2.1871 5.7073 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1552 5.2104 7.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4369 6.3985 7.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9123 7.4077 8.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0968 7.2376 8.9045 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8116 6.0563 8.7875 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3462 5.0437 7.9745 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5559 8.2264 9.7025 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5434 5.4988 4.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3014 5.9989 3.6004 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3504 6.0735 4.6606 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9663 7.3003 3.9581 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4235 7.7402 4.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3983 8.0021 5.9299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4375 6.6368 4.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8247 9.0215 3.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1228 9.4323 4.1229 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4079 2.7053 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9499 1.2543 0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9329 1.2639 -0.8996 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 -0.2425 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 -0.4548 3.6378 0.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6113 4.4423 2.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2604 0.3809 4.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1088 -0.4008 1.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5116 6.5303 6.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3584 8.3300 8.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7343 5.9280 9.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9035 4.1230 7.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7460 5.6747 5.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9483 7.1137 2.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6886 8.0864 4.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1126 7.0893 6.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3885 8.3155 6.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3240 8.7882 6.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4554 6.4503 3.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4276 6.9502 4.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1517 5.7240 4.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8426 8.8349 2.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1023 9.8075 3.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4420 10.2403 3.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 39 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 40 1 0 0 0 0 9 41 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 22 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 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 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 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 29 56 1 0 0 0 0 30 57 1 0 0 0 0 M END > ZINC00773650 $$$$ ZINC00773669 -OEChem-08230709463D 54 57 0 0 0 0 0 0 0999 V2000 6.9385 7.1406 -3.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8402 7.9115 -2.6254 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5023 7.6942 -3.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7407 7.4079 -1.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4161 5.9793 -1.1874 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2777 5.3171 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4224 5.9057 1.0333 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9522 3.8847 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8708 2.7291 -0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0982 1.6724 -0.0360 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9253 1.9514 -0.0183 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6938 3.2733 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3835 3.9431 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2956 5.3304 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0584 5.9591 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1059 5.2535 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0929 3.8486 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1469 3.1638 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1641 1.7641 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2335 1.7461 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2866 3.1065 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3535 2.7590 -0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0258 3.7604 -0.7517 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4050 3.7866 -0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1221 2.8141 -0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4579 1.8140 0.6115 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0789 1.7826 0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4728 2.8408 -0.0943 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1792 9.4035 -2.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2721 9.8739 -3.9682 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6970 6.0777 -3.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0094 7.4994 -4.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8917 7.2955 -2.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7198 8.2434 -2.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5731 8.0530 -4.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2607 6.6313 -3.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9583 7.9571 -0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6939 7.5628 -0.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 5.5101 -2.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1977 5.9241 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0181 7.0383 0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0493 5.7791 0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 1.2325 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1521 1.1780 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2406 3.6127 0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4677 4.5163 -1.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9266 4.5640 -1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0208 1.0579 1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5621 1.0024 1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3968 9.9527 -2.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1324 9.5584 -2.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4850 10.8143 -4.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 30 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 5 6 1 0 0 0 0 5 40 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 12 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 16 43 1 0 0 0 0 17 22 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 21 22 2 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 M END > ZINC00773669 $$$$ ZINC00774605 -OEChem-08230709463D 51 53 0 1 0 0 0 0 0999 V2000 -1.2424 3.3786 -0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4745 2.5121 0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0589 2.7100 1.5580 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0527 3.7710 1.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4964 2.1870 1.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 1.9415 2.5764 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2205 0.8805 2.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2232 2.4645 2.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2207 3.8775 2.7585 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7738 2.1310 3.9170 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5718 1.1991 4.8694 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1501 0.2460 4.6445 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2237 1.3341 6.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7121 1.9838 7.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6605 1.8399 8.2933 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6184 1.2478 7.8624 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4851 0.8853 6.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4698 0.1580 5.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1820 -0.1452 4.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1052 -0.8294 3.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3185 -1.2056 4.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6123 -0.9044 5.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6965 -0.2253 6.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5972 2.6566 7.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7698 2.0293 7.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9851 2.6600 7.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0420 3.9133 7.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8827 4.5415 8.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6594 3.9219 8.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7963 4.7144 8.6835 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8261 3.2376 -1.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2931 3.0886 -0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1550 4.4270 -0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5619 1.4637 -0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5762 2.8021 0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0980 2.7344 0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5025 1.1260 1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9127 2.3280 2.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8034 1.9795 3.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6689 2.2444 1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1009 4.2779 2.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2897 2.9272 4.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2372 0.1517 3.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8824 -1.0681 2.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0395 -1.7372 3.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5611 -1.2014 5.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9271 0.0091 7.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7272 1.0510 6.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8940 2.1745 7.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9958 4.4028 8.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9332 5.5197 8.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 34 1 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 8 9 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 41 1 0 0 0 0 10 11 1 0 0 0 0 10 42 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 17 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 21 22 2 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 27 28 2 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 M END > ZINC00774605 $$$$ ZINC00774673 -OEChem-08230709463D 51 54 0 1 0 0 0 0 0999 V2000 6.6873 10.0041 -3.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3603 9.4854 -2.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9340 8.0185 -2.3516 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7096 7.4437 -2.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7274 7.4643 -0.9406 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4360 6.0306 -1.0168 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2169 5.3265 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2610 5.8816 1.1931 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9247 3.8890 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8682 2.7535 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1212 1.6821 -0.0463 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9435 1.9363 -0.0946 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6824 3.2523 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3590 3.8944 -0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2395 5.2784 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9899 5.8808 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1563 5.1520 -0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1110 3.7489 -0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1423 3.0904 -0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 1.6926 -0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0328 0.9808 -0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2011 1.6254 -0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2858 2.9830 -0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3477 2.8140 0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9621 3.6247 1.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3389 3.6771 1.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1104 2.9267 0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5077 2.1206 -0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1297 2.0554 -0.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3737 1.0367 -1.9330 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7121 7.9196 -3.0859 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4991 9.4141 -4.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8049 9.9186 -4.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9910 11.0492 -3.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5486 10.0754 -1.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2427 9.5710 -1.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8924 7.9800 -0.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6320 7.6205 -0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4008 5.5880 -1.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1265 5.8901 0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9250 6.9580 -0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1101 5.6576 -0.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1423 1.1810 -0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0722 -0.0976 -0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1048 1.0392 -0.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2498 3.4689 -0.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3614 4.2111 1.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8156 4.3052 1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1877 2.9710 0.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1148 1.5376 -1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9762 8.4081 -2.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 3 1 0 0 0 0 2 35 1 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 31 1 0 0 0 0 5 6 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 39 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 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 17 18 2 0 0 0 0 17 42 1 0 0 0 0 18 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 43 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 22 23 2 0 0 0 0 22 45 1 0 0 0 0 23 46 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 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 28 2 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 31 51 1 0 0 0 0 M END > ZINC00774673 $$$$ ZINC00774683 -OEChem-08230709463D 48 50 0 1 0 0 0 0 0999 V2000 7.8492 2.7105 3.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4738 2.2126 2.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9747 1.9102 2.2416 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7200 1.2086 3.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1864 3.2072 2.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6215 1.2955 0.8857 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8762 1.9971 0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4098 -0.0015 0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1691 -0.8741 1.7986 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1861 1.0060 0.8399 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5381 0.9959 -0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1604 1.1353 -1.3783 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0824 0.8170 -0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3057 -0.4387 -0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0507 -0.0698 -0.4147 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0840 1.1278 -0.4474 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0807 1.7941 -0.4305 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2672 3.2533 -0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1439 4.1545 -0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4171 5.4743 -0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1969 5.5188 -0.4900 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5252 3.8194 -0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8350 -1.8233 -0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8826 -2.2014 -1.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3715 -3.4908 -1.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8242 -4.4084 -0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7845 -4.0402 0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2903 -2.7504 0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0103 -2.2870 1.6182 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9172 2.9259 3.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2883 3.6174 3.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6098 1.9428 4.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0347 1.3056 2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7132 2.9802 1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1184 2.9918 2.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4380 3.6451 3.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4411 3.9087 1.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0905 -0.4870 -0.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4742 0.2256 0.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6383 -1.7178 1.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7021 0.8215 1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8719 3.7886 -0.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2746 6.3028 -0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4833 3.3225 -0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3108 -1.4866 -1.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1835 -3.7843 -1.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2104 -5.4164 -0.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3609 -4.7608 1.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 35 1 0 0 0 0 5 36 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 10 1 0 0 0 0 8 9 1 0 0 0 0 8 38 1 0 0 0 0 8 39 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 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 42 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 22 44 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 26 27 2 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 M END > ZINC00774683 $$$$ ZINC00774747 -OEChem-08230709463D 55 57 0 0 0 0 0 0 0999 V2000 -0.2841 2.1531 -1.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3682 1.5535 0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4215 1.8683 1.2573 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0211 1.4072 2.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 0.6668 2.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6402 0.1980 3.7452 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9281 0.4623 4.9037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2370 1.1964 4.8515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6997 1.6825 3.6254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9411 2.4737 3.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7698 2.8256 4.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8356 3.6044 3.9713 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5265 3.6030 2.6994 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5098 2.9982 2.4667 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0098 4.2460 4.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8454 5.0203 5.7582 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9413 5.6153 6.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2021 5.4450 5.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3725 4.6779 4.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2819 4.0817 4.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4958 3.1246 2.6312 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6168 2.5035 6.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9824 3.2451 6.7841 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1793 1.3866 6.5601 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0267 1.0654 7.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7554 -0.2442 8.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2412 -0.0913 7.9575 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1577 -1.3712 7.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5961 -0.5796 9.7735 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2767 -1.8028 10.0611 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3182 1.9130 -2.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2846 1.7380 -1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3508 3.2355 -1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4348 0.4710 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3686 1.9686 0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7517 0.4564 1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5521 -0.3785 3.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2875 0.0911 5.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7892 1.3998 5.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8621 5.1540 6.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8145 6.2157 7.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0566 5.9129 6.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3590 4.5478 4.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6851 0.7954 5.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9682 0.9565 8.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4525 1.8683 8.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3547 0.1477 6.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7604 -1.0242 8.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6670 0.7117 8.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0992 -1.4802 7.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6769 -2.3042 7.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2712 -1.1323 6.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5376 -0.6886 10.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0219 0.2233 10.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2177 -2.0776 10.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 34 1 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 36 1 0 0 0 0 6 7 1 0 0 0 0 6 37 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 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 22 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 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 18 19 2 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 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 55 1 0 0 0 0 M END > ZINC00774747 $$$$ ZINC00774752 -OEChem-08230709463D 57 59 0 0 0 0 0 0 0999 V2000 1.2833 1.5795 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2017 1.2129 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8662 1.8981 -1.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8644 1.6712 1.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8528 3.0130 1.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4615 3.4402 2.6317 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0816 2.5133 3.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0848 1.1596 3.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4767 0.7474 1.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7297 2.9619 4.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8062 4.2700 5.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5591 4.1038 6.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8012 2.8207 6.5551 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3599 2.1957 5.6231 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9524 5.1640 7.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5408 6.3408 6.9635 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9047 7.3238 7.8607 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6872 7.1437 9.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1039 5.9788 9.6784 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7401 4.9849 8.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0149 3.5195 9.3733 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2729 5.5030 4.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9521 6.1455 3.8300 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0315 5.9219 4.9244 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4999 7.1510 4.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9172 7.3979 4.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8827 7.5411 6.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8137 6.2181 4.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4724 8.6816 4.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7960 8.9122 4.7181 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3885 2.6601 -0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7567 1.0914 0.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7626 1.2480 -1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3069 0.1323 -0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3868 1.5666 -2.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9241 1.6369 -1.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7610 2.9787 -1.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3695 3.7280 0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4549 4.4882 2.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5620 0.4375 3.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4788 -0.2988 1.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7114 6.4830 5.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3607 8.2359 7.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9738 7.9162 9.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9362 5.8437 10.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4900 5.4096 5.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4753 7.0490 3.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1385 7.9916 4.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4871 6.6266 6.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8922 7.7170 6.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2440 8.3816 6.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8383 6.1161 3.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8232 6.3940 4.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4181 5.3036 4.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4970 8.5796 3.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8338 9.5221 4.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2110 9.7114 4.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 39 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 40 1 0 0 0 0 9 41 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 22 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 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 18 19 2 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 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 29 56 1 0 0 0 0 30 57 1 0 0 0 0 M END > ZINC00774752 $$$$ ZINC00775647 -OEChem-08230709463D 54 56 0 1 0 0 0 0 0999 V2000 0.6202 1.6532 4.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2632 0.5159 4.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7211 0.3505 4.5901 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 0.8448 2.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5135 -0.7654 4.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8633 -1.0171 4.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0328 -2.3406 4.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1687 -2.7343 5.0191 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9941 -1.8576 4.9288 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2726 -3.1375 4.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4748 -2.5928 4.9817 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6309 -3.3439 4.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6032 -4.6359 4.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4186 -5.1829 3.9797 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2526 -4.4410 4.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0963 -4.9746 3.5630 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.2584 -2.6080 5.5569 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.8628 -0.1072 3.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5286 0.6065 4.2974 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0413 -0.0639 2.2361 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0371 0.8427 1.6592 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0770 1.7599 2.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6479 1.1770 0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3546 1.9504 0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1483 1.2795 0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0379 1.9892 0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0180 3.3697 0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1881 4.0404 0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3743 3.3306 0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4101 0.1677 1.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3901 -0.9707 0.8099 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6585 1.4189 6.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1624 2.5799 4.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4184 1.7710 4.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1793 -0.4597 4.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2634 1.2772 4.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7594 0.1162 5.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1709 0.9626 2.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7517 1.7715 2.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6676 0.0345 2.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4987 -1.5860 5.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5119 -5.2187 4.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4049 -6.1905 3.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5104 -0.6330 1.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4329 1.7789 -0.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5213 0.2539 -0.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1327 0.2010 0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9802 1.4652 0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9447 3.9242 0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2037 5.1189 0.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3166 3.8546 0.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6482 -0.1502 2.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1653 0.8732 1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2298 -1.4486 0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 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 18 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 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 17 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 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 44 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 30 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 23 46 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 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 28 2 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 M END > ZINC00775647 $$$$ ZINC00775757 -OEChem-08230709463D 54 56 0 1 0 0 0 0 0999 V2000 -1.2090 0.2920 2.9038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0467 -0.5169 2.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0766 -1.7854 3.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2890 0.3262 2.8673 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0305 -0.8946 1.1137 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 0.0039 -0.8664 -1.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0254 -2.1071 -0.5861 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0361 -2.0964 0.6212 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0137 -0.4916 -2.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0408 0.8559 -2.8955 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0518 1.2003 -4.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0477 0.2133 -5.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0262 -1.1246 -4.8439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0092 -1.4827 -3.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0171 -3.1590 -3.0608 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0642 0.5579 -6.5104 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0179 1.4661 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0796 2.0600 0.0184 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1400 2.1558 0.0028 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1202 3.6206 0.0108 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2792 3.9693 0.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4262 4.1451 0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5119 3.7396 2.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0038 4.5700 3.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0781 4.1958 4.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6699 2.9960 4.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1827 2.1680 3.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1037 2.5398 2.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9738 4.1366 -1.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1324 3.7784 -2.1780 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0940 -0.3086 2.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1972 0.5652 3.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2302 1.1957 2.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9712 -2.3616 3.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0883 -1.5122 4.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8084 -2.3860 3.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2677 1.2299 2.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3007 0.5994 3.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1836 -0.2501 2.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0485 1.6256 -2.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0682 2.2412 -4.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0231 -1.8884 -5.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9865 1.6823 -0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2712 3.7249 0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4498 5.2323 0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5455 5.5094 2.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6778 4.8429 5.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7319 2.7057 5.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6453 1.2308 4.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5047 1.8930 1.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0898 3.6924 -1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8698 5.2215 -1.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1085 4.0740 -3.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 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 18 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 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 42 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 15 16 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 44 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 30 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 23 46 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 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 28 2 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 M END > ZINC00775757 $$$$ ZINC00785012 -OEChem-08230709463D 48 50 0 0 0 0 0 0 0999 V2000 1.7707 14.1261 -2.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0363 12.6426 -2.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6226 11.8641 -1.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8643 10.5046 -1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5239 9.9190 -2.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9426 10.7044 -3.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6926 12.0628 -3.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6635 10.0742 -4.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7707 8.5426 -2.3259 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8491 7.8513 -1.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9715 6.5257 -1.1370 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0410 5.8631 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9993 6.5137 1.1537 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8821 7.8395 1.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8069 8.5088 0.0210 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8382 8.5179 2.3671 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1743 4.3620 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8036 3.7358 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8200 4.4362 0.0290 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6605 2.2357 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0993 1.7961 0.0289 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0987 0.0342 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1039 -0.6615 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1012 -2.0424 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0979 -2.7334 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2973 -2.0434 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3010 -0.6625 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0973 -4.4694 -0.0031 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6081 14.6436 -1.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6534 14.4775 -3.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8585 14.3300 -1.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1102 12.3201 -0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5413 9.8973 -0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0140 12.6735 -4.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9378 9.7628 -5.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3508 10.7986 -4.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2232 9.2055 -4.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8870 8.0733 -3.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8928 8.0285 3.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7527 9.4840 2.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6851 4.0676 0.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7053 4.0502 -0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1100 1.8550 0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1245 1.8297 -0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0398 -0.1228 -0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0356 -2.5837 -0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2314 -2.5854 0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2373 -0.1246 0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 33 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 38 1 0 0 0 0 10 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 17 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 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 20 44 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 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > ZINC00785012 $$$$ ZINC00809862 -OEChem-08230709463D 47 50 0 0 0 0 0 0 0999 V2000 2.5209 3.8816 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 3.1411 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1899 1.7786 0.0002 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 -1.2075 1.7312 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2259 3.1330 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 3.8500 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0391 5.1883 0.0293 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1962 5.8191 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3636 5.1789 0.0515 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4286 3.8641 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7599 3.1580 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1979 7.2063 0.0516 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3874 7.8910 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3753 9.2513 0.0806 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4939 11.4793 0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5413 9.9320 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5490 11.1520 0.0928 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7470 9.2076 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6965 7.8440 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5209 7.2195 0.0675 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9736 7.0440 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2580 6.3577 -1.5780 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.7667 5.4624 -1.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4223 5.4204 -0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6073 4.7222 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1363 4.0557 -1.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4828 4.0909 -2.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3004 4.7921 -2.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6231 3.1740 -0.9971 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8281 4.0653 -1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4047 4.8327 0.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 3.2824 0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1229 1.2347 -0.0108 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 -2.1331 1.1748 0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0904 2.9932 -0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6592 2.1988 0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4931 3.7712 0.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 7.6924 0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6966 9.7219 0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8925 6.2309 0.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8073 7.6907 0.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0076 5.9367 0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1197 4.6932 0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8981 3.5698 -3.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7913 4.8198 -3.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 5 6 2 0 0 0 0 5 36 1 0 0 0 0 6 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 14 21 2 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 41 1 0 0 0 0 19 20 2 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 22 43 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 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 M END > ZINC00809862 $$$$ ZINC00847488 -OEChem-08230709463D 48 51 0 0 0 0 0 0 0999 V2000 7.3726 -6.0047 0.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9109 -6.0184 0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3136 -7.1949 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9723 -7.2119 -0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2238 -6.0541 -0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8220 -4.8695 0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1693 -4.8560 0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0682 -3.6943 0.2791 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7375 -3.7503 0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2114 -4.8969 1.0659 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0692 -4.9509 1.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8238 -3.8587 1.3525 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 -2.7118 0.9328 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9819 -2.6590 0.5750 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2980 -1.2640 0.8437 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1361 -0.1311 0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1523 -0.2902 -0.1153 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8462 0.6382 -0.6128 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3383 1.8217 -0.8928 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3559 1.5649 -0.3731 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9958 3.0428 -1.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6157 -6.1426 1.8554 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9271 -6.1744 2.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4487 -5.0747 3.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7460 -5.1075 3.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5218 -6.2374 3.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0036 -7.3361 2.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7089 -7.3079 2.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8524 -8.5658 2.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4828 -6.2216 1.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9001 -6.7606 0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7921 -5.0221 0.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8958 -8.1025 -0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5087 -8.1325 -0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1753 -6.0690 -0.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6364 -3.9374 0.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4796 -2.8398 0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3946 3.6637 -0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8076 2.7357 -2.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2610 3.6122 -2.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0898 -6.9571 1.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8418 -4.1936 3.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1536 -4.2512 3.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5346 -6.2620 3.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3048 -8.1662 1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7177 -9.2392 3.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9009 -8.2761 2.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5527 -9.0715 1.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 5 6 2 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 9 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 22 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 20 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 26 27 2 0 0 0 0 26 44 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > ZINC00847488 $$$$ ZINC00847489 -OEChem-08230709463D 48 51 0 0 0 0 0 0 0999 V2000 4.7550 -3.7108 -0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1891 -5.0744 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0187 -6.0833 0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5002 -7.3344 0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1498 -7.5802 0.5935 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3142 -6.5748 0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8328 -5.3180 -0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9900 -4.2988 -0.5906 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6703 -4.2608 -0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1651 -5.2637 0.5282 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1048 -5.2273 0.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8693 -4.1878 0.6010 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3641 -3.1846 -0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0956 -3.2240 -0.5077 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3774 -1.8067 -0.5338 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1788 -0.7708 -1.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1335 -0.9248 -1.4225 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8524 -0.0743 -2.0145 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3485 1.0181 -2.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3826 0.7917 -2.1556 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0339 2.1382 -3.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6297 -6.2697 1.6597 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9412 -6.1959 2.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3905 -5.0384 2.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6874 -4.9674 3.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5359 -6.0503 3.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0904 -7.2056 2.4736 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7956 -7.2816 1.9985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3106 -8.5414 1.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7162 -3.0942 0.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7898 -3.8113 -0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1682 -3.2407 -1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0736 -5.8945 0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1509 -8.1214 1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7478 -8.5583 0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2591 -6.7662 0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3319 -3.6185 -1.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3371 2.9091 -2.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9137 1.7499 -3.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3466 2.5656 -4.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0884 -7.0527 1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7272 -4.1939 2.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0383 -4.0668 3.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5487 -5.9936 3.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7554 -8.0496 2.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8817 -9.2084 2.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1477 -9.0371 0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5515 -8.2901 0.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 5 6 2 0 0 0 0 5 35 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 37 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 22 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 20 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 26 27 2 0 0 0 0 26 44 1 0 0 0 0 27 28 1 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > ZINC00847489 $$$$ ZINC00850681 -OEChem-08230709463D 42 45 0 0 0 0 0 0 0999 V2000 -8.9952 7.0617 3.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7579 6.2037 3.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4442 5.3678 2.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3085 4.5841 2.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4853 4.6277 3.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8021 5.4683 4.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9377 6.2542 4.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3349 7.3059 5.6954 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3384 3.8318 3.4294 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9378 3.2824 4.6316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6732 2.5403 4.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2745 2.0041 5.8402 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0266 2.1468 6.9392 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3038 2.8958 6.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6939 3.4292 5.6991 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7541 2.8242 8.0940 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9667 2.1944 8.7692 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9782 1.7827 8.1985 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8969 2.3983 3.5729 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6288 1.8135 3.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0816 1.8712 4.8533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3361 1.2978 4.9374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8842 0.6610 3.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1801 0.5945 2.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0780 1.1666 2.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7716 1.1019 1.3901 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1422 0.4282 0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7485 8.0231 2.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7540 6.5621 2.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3781 7.2206 4.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0862 5.3310 1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0621 3.9351 1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1618 5.5080 5.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8235 3.6651 2.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2305 2.7039 2.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3442 2.3676 5.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8900 1.3475 5.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8651 0.2146 3.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6114 0.0966 1.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0591 -0.6061 0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7953 0.9280 0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8011 0.4489 -0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 32 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 34 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 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 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 24 2 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 40 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 M END > ZINC00850681 $$$$ ZINC00856437 -OEChem-08230709463D 52 55 0 0 0 0 0 0 0999 V2000 1.4695 7.2692 6.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4641 7.3448 4.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6513 7.2459 4.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6464 7.3153 2.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 7.4825 2.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2676 7.5862 2.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2720 7.5125 4.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4479 7.5708 0.2960 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7453 7.9999 -0.0937 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2700 8.2759 -0.0711 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2704 6.0251 -0.2712 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1345 5.2847 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0867 5.9088 0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2313 5.1805 0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1622 3.8173 0.7358 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9270 3.1546 0.6198 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2340 3.8941 0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4648 3.2282 0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5279 1.8853 0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3869 1.1576 0.7141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8239 1.7681 0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2842 3.1195 1.0616 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7797 6.0088 0.6632 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5197 5.5446 -0.8671 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8829 4.6974 -1.6632 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4132 4.3244 -2.8159 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6441 4.8393 -3.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2802 5.7273 -2.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6976 6.0550 -1.1974 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6197 6.3118 -2.7063 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6854 3.3560 -3.7123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5858 8.2710 6.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5289 6.8403 6.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2977 6.6418 6.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 7.1149 4.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5739 7.2384 2.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6634 7.7213 2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6556 7.5894 4.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9553 5.6340 -0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1609 6.9734 0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3573 3.7788 -0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4762 1.3762 0.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4641 0.0932 0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7006 1.1910 1.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7671 2.7728 0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0978 4.5545 -4.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4719 7.2384 -3.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1685 5.6016 -3.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1876 6.5180 -1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1077 3.9098 -4.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0139 2.7408 -3.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4081 2.7170 -4.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 36 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 37 1 0 0 0 0 7 38 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 39 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 15 16 2 0 0 0 0 15 22 1 0 0 0 0 16 21 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 20 21 2 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 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 26 27 1 0 0 0 0 26 31 1 0 0 0 0 27 28 2 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > ZINC00856437 $$$$ ZINC00862109 -OEChem-08230709463D 45 49 0 0 0 0 0 0 0999 V2000 -4.7202 14.8675 -2.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7636 13.5111 -1.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8390 12.5926 -1.4464 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0051 11.4102 -0.8175 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1029 10.3293 -0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4582 9.1902 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7056 9.0718 0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6053 10.1155 0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2594 11.2534 -0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0568 12.7963 -0.5542 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5464 8.1314 0.0717 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9891 6.8585 0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1854 6.6297 0.0622 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0629 5.7865 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3244 4.4362 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1973 3.5118 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2254 2.1057 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0150 1.4046 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0045 -0.0035 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1990 -0.6624 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4074 0.0427 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4241 1.4023 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2128 2.1172 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2046 3.4532 0.0502 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0835 4.1291 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2833 5.8677 0.0618 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2154 -2.0216 0.0209 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4963 -2.6550 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6291 3.9654 0.0483 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6625 15.3863 -1.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9008 15.4490 -1.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5660 14.7480 -3.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1278 10.3955 -1.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9659 8.1722 1.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5754 10.0377 0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5962 8.3141 0.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1664 1.5758 0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9217 -0.5590 0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3406 -0.5008 0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3652 1.9320 0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0488 -2.3601 0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3666 -3.7372 0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0508 -2.3507 -0.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3705 4.5910 0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8002 3.0106 0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 10 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 33 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 34 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 26 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 29 1 0 0 0 0 16 25 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 37 1 0 0 0 0 18 23 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 20 27 1 0 0 0 0 21 22 2 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 28 41 1 0 0 0 0 28 42 1 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 M END > ZINC00862109 $$$$ ZINC00891178 -OEChem-08230709463D 56 60 0 0 0 0 0 0 0999 V2000 5.0982 4.0562 -2.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2823 2.7260 -2.9872 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1061 1.7450 -2.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7435 2.0957 -0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5593 3.4326 -0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7371 4.4087 -1.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5637 1.1045 0.2335 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6474 -0.1965 -0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2206 -1.1111 -0.3513 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8540 -0.7775 -0.2592 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0722 -0.0300 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5173 -0.3730 1.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4348 -1.3541 1.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8416 -1.6677 3.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7833 -2.6700 3.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1452 -2.9459 4.5903 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5778 -2.2263 5.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6438 -1.2356 5.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2706 -0.9437 4.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3474 0.0467 3.8228 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0018 1.2987 1.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9835 0.3298 2.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1645 1.2106 2.3608 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9326 -2.4892 6.9331 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5834 -3.7401 7.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6781 -3.9293 6.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0583 -3.9279 4.8297 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9475 -2.1564 -0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1998 -2.2959 -2.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5479 -3.6990 -2.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1138 -3.7982 -0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2571 -3.1117 0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2322 4.8211 -3.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5642 2.4539 -3.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2504 0.7063 -2.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2770 3.7085 0.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5937 5.4485 -1.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3789 1.3535 1.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8585 -0.2950 -0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8703 1.0391 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8552 -1.8914 0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2246 -3.2256 2.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2072 -0.6865 6.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0309 -3.7323 8.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8590 -4.5514 7.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3963 -3.1119 6.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1865 -4.8796 6.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9932 -2.4385 -0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4352 -1.5244 -2.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8996 -2.2428 -2.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2739 -4.4751 -2.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6828 -3.7576 -2.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0212 -4.8416 -0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1739 -3.2695 -0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9675 -3.8579 0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8524 -2.5493 1.0857 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 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 36 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 38 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 22 2 0 0 0 0 12 13 1 0 0 0 0 13 41 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 15 42 1 0 0 0 0 16 27 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 19 20 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 28 32 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 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 31 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 M END > ZINC00891178 $$$$ ZINC00892356 -OEChem-08230709463D 51 54 0 0 0 0 0 0 0999 V2000 -2.0355 0.3744 6.6871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1519 0.1675 5.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3957 0.1710 4.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5024 -0.0187 3.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3652 -0.2110 2.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1218 -0.2193 3.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0147 -0.0252 4.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5012 -0.4528 0.7285 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8103 -0.9509 0.4888 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3334 -1.1537 0.3234 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4262 1.0417 0.0192 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2937 1.8415 0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0348 1.2587 0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0831 2.0520 0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9499 3.4259 0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3030 4.0086 0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 3.2200 0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7896 3.8555 0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4531 3.7356 1.5272 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7212 4.2478 1.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4217 4.8581 0.7809 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6236 5.2324 1.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7288 5.8995 0.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8305 6.1391 1.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8515 5.7236 2.8724 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7680 5.0639 3.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6502 4.8139 2.6335 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4358 4.1891 2.8661 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9984 3.5815 4.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4834 4.5089 0.7568 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.0815 -0.5902 7.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0855 0.8583 6.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8555 1.0046 7.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2841 0.3216 5.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4742 -0.0163 2.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2336 -0.3739 2.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0429 -0.0276 4.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1685 1.3620 -0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0699 0.1865 0.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 1.5998 0.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4040 5.0811 0.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6865 4.9091 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3859 3.3507 -0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0005 3.2959 2.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7191 6.2261 -0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6848 6.6546 1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7214 5.9181 3.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7906 4.7426 4.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4869 4.3294 4.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8658 3.2056 4.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3170 2.7575 3.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 36 1 0 0 0 0 7 37 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 38 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 15 16 2 0 0 0 0 15 30 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 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 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 26 2 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 M END > ZINC00892356 $$$$ ZINC00917517 -OEChem-08230709463D 48 52 0 0 0 0 0 0 0999 V2000 -9.1998 9.2197 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3781 7.9291 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9858 8.2510 0.0821 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1115 7.2095 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5781 5.8984 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7166 4.8332 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3169 5.0340 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8772 6.3770 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7440 7.4413 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1096 6.1967 0.0535 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0658 4.4101 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3406 4.0987 0.0414 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9666 3.5687 0.0263 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1410 2.2323 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2656 1.7649 0.0230 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 1.3716 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 1.2937 -0.6796 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5524 -2.0618 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8800 -2.5017 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1870 -3.8763 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4865 -4.2766 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5244 -3.3451 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2674 -2.0091 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9369 -1.5540 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6575 -0.2479 -0.0336 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4220 0.1858 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7092 1.8133 -0.0045 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 -5.7485 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1791 -0.7304 0.0098 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.2618 8.9742 0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9568 9.7973 0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9662 9.8070 -0.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6211 7.3515 -0.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6116 7.3418 0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6427 5.7166 0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1113 3.8279 0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3638 8.4522 0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0709 3.9410 0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7390 -2.7723 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3938 -4.6092 -0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5479 -3.6895 -0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0824 -1.3005 -0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8788 -6.0986 -1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7618 -5.9146 0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0234 -6.2967 0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0322 -0.2688 0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1523 -1.7000 0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 34 1 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 36 1 0 0 0 0 6 7 1 0 0 0 0 6 37 1 0 0 0 0 7 12 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 38 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 39 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 28 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 30 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 40 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 41 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 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 M END > ZINC00917517 $$$$ ZINC00917696 -OEChem-08230709463D 50 52 0 0 0 0 0 0 0999 V2000 2.8669 0.5148 -6.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4338 -0.0056 -6.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4334 -1.5314 -6.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8689 0.3996 -4.7929 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2623 1.1925 -4.7332 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7821 1.5653 -3.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1681 1.1435 -2.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9700 0.3527 -2.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4823 -0.0225 -3.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6776 1.5089 -1.1326 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0064 1.0379 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6975 1.5397 1.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6875 2.2324 1.1591 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2269 1.2186 2.4862 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8229 1.7620 3.6315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0443 2.0711 4.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6302 2.6119 5.8662 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0003 2.8366 5.8968 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7807 2.5222 4.7906 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1929 1.9863 3.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4935 2.8023 4.8284 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5955 3.3795 7.0423 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9296 4.2890 7.7811 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7807 4.5772 7.5010 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5893 4.9315 8.9222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0330 5.8646 9.7496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0138 6.2011 10.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1119 5.4680 10.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8542 4.7085 9.3351 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4791 0.0916 -5.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2755 0.2217 -7.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8672 1.6018 -6.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8216 0.4176 -6.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4123 -1.9022 -6.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8419 -1.8245 -7.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0455 -1.9547 -5.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7401 1.5204 -5.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6659 2.1844 -3.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4524 0.0268 -1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3654 -0.6424 -3.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0112 -0.0521 0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0324 1.4057 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5245 0.6113 2.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0205 1.8920 4.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0237 2.8559 6.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7989 1.7415 2.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4870 3.1009 7.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0322 6.2659 9.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9102 6.9120 11.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0452 5.4937 10.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 33 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 37 1 0 0 0 0 6 7 1 0 0 0 0 6 38 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 10 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 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 46 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 29 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 28 2 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 M END > ZINC00917696 $$$$ ZINC00948876 -OEChem-08230709463D 46 48 0 0 0 0 0 0 0999 V2000 -0.1130 -2.4901 -4.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9305 -1.6767 -3.9079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7703 -2.3099 -3.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5201 -1.5637 -2.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4295 -0.1843 -2.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5933 0.4491 -3.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8402 -0.2973 -3.9148 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3852 0.7668 -0.9934 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4412 -0.0732 -0.5479 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6213 2.0228 -1.6146 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4281 1.0634 0.3251 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2692 1.8356 0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0222 1.2264 0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1257 1.9924 0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0241 3.3720 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2223 3.9765 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3667 3.2115 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3486 5.6957 -0.3164 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1489 4.1258 -0.2272 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7098 1.2215 0.1049 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2371 1.6656 1.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3991 2.3109 2.5253 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7619 2.6546 3.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0386 2.3412 4.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8913 1.6705 3.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4643 1.3513 2.1166 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2879 1.3090 3.7628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8010 3.3831 4.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6815 -2.6399 -5.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8125 -1.9613 -5.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1213 -3.4575 -4.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8408 -3.3875 -3.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1765 -2.0584 -1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5258 1.5270 -3.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1838 0.1974 -4.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6708 0.7018 1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0541 0.1567 0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3373 3.6847 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4381 4.2361 -1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3618 2.6135 5.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9693 2.1210 3.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3015 1.1465 4.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6029 0.3980 3.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9138 4.4581 4.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7799 3.0899 4.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0145 3.1282 5.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 33 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 8 9 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 36 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 38 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 24 25 2 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > ZINC00948876 $$$$ ZINC00974574 -OEChem-08230709463D 50 52 0 0 0 0 0 0 0999 V2000 13.9277 -0.3643 -1.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7146 0.4834 -0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6961 1.6571 -0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9537 -0.3767 1.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3025 1.0095 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2381 0.1260 -0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9429 0.6020 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7083 1.9760 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7847 2.8616 -0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0757 2.3741 -0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3186 2.4937 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0835 3.8392 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2958 3.8655 -0.0452 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0440 2.0961 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2873 1.6520 -0.0586 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8580 1.3801 -0.0369 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6313 2.0567 -0.0215 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4775 1.3601 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5013 0.1445 -0.0210 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1858 2.0726 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1538 3.4693 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0559 4.1288 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2422 3.4130 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2251 2.0326 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0163 1.3523 0.0095 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 -1.2622 -0.6701 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7574 0.2484 -2.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9490 -0.7448 -1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2285 -1.2005 -1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5443 2.2610 0.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7175 1.2766 -0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5258 2.2698 -1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2545 -1.2128 1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9750 -0.7572 1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8019 0.2272 2.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4211 -0.9384 -0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1127 -0.0887 -0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6087 3.9271 -0.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9105 3.0592 -0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7843 4.6609 -0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8769 0.4103 -0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6124 3.0265 -0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0760 4.0313 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0795 5.2085 0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1859 3.9381 0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1540 1.4817 0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8146 -0.3896 0.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8316 -0.3800 -0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1047 -1.7486 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 38 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 41 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 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 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 44 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > ZINC00974574 $$$$ ZINC00979576 -OEChem-08230709463D 47 49 0 0 0 0 0 0 0999 V2000 -8.6839 6.9827 0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5209 7.9755 0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2858 7.2596 0.1996 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1458 7.9988 0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2161 9.3795 0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0428 10.1358 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8036 9.4931 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7409 8.1158 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9067 7.3648 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8395 6.0072 0.0746 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9501 5.3974 -1.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0088 6.0606 -2.1390 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9998 3.9272 -1.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8156 3.1516 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8621 1.7664 -0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0879 1.1175 -1.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2891 1.8380 -2.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2434 3.2534 -2.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4376 3.9749 -3.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6623 3.3067 -4.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7017 1.9147 -4.8537 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5174 1.1822 -3.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1117 11.6085 0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0206 12.3096 0.0633 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0861 13.7090 0.0733 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9531 14.4370 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0332 16.1471 0.0333 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7571 13.8188 -0.0408 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.6259 7.5288 0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6705 6.3603 -0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5837 6.3517 1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5343 8.5980 1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6211 8.6066 -0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1759 9.8723 0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8949 10.0752 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7823 7.6203 -0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6344 3.6307 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7153 1.1871 0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1173 0.0381 -1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4098 5.0544 -3.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8123 3.8644 -5.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8814 1.4088 -5.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5509 0.1034 -3.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0701 12.1039 0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9469 14.1539 0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7118 12.8499 -0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0583 14.3428 -0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 23 1 0 0 0 0 7 8 2 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 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 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 17 2 0 0 0 0 16 39 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 40 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 2 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > ZINC00979576 $$$$ ZINC00980047 -OEChem-08230709463D 53 55 0 0 0 0 0 0 0999 V2000 13.7159 2.4743 2.7524 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7013 1.1294 2.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2318 0.0380 2.9548 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5887 1.2141 0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2903 0.7965 1.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6014 1.6460 0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3097 1.3469 0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6979 0.1842 0.8544 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3965 -0.6656 1.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6897 -0.3576 2.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3141 -0.1427 0.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7064 0.6018 -0.2942 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7262 -1.2661 0.9072 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4595 -1.6318 0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5689 -2.2837 1.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3189 -2.6438 0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9534 -2.3556 -0.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8397 -1.7113 -1.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0895 -1.3442 -0.8666 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3576 -2.8168 -1.0697 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8679 -3.8095 -0.1786 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4894 -3.0447 -2.4661 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3719 -1.4975 -0.8963 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1282 -0.9691 0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2054 0.4016 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9647 0.9213 1.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6466 0.0769 2.8921 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5692 -1.2900 2.6851 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8091 -1.8141 1.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4116 0.5874 4.1206 F 0 0 0 0 0 0 0 0 0 0 0 0 13.0836 2.4140 3.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7364 2.7151 3.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3379 3.2518 2.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2214 -0.9201 2.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2523 0.2789 3.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5995 -0.0223 3.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2108 1.9916 0.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6093 1.4549 1.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5783 0.2560 0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0759 2.5455 0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7732 2.0107 -0.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9271 -1.5643 2.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2330 -1.0165 2.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1817 -1.8211 1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8535 -2.5084 2.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6259 -3.1507 1.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5528 -1.4917 -2.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7797 -0.8374 -1.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9635 -1.0913 -1.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4530 1.0606 -0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0290 1.9867 2.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3210 -1.9468 3.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7482 -2.8803 1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 4 39 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 40 1 0 0 0 0 7 8 1 0 0 0 0 7 41 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 14 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 2 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > ZINC00980047 $$$$ ZINC00985240 -OEChem-08230709463D 43 45 0 0 0 0 0 0 0999 V2000 5.3249 11.5862 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2222 12.2989 0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4562 13.5226 1.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4108 14.1706 1.8988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5868 15.2629 2.4130 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2110 13.5568 1.9810 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5281 15.5595 2.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0371 12.3332 1.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0224 11.7341 0.7681 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4697 11.5369 1.5266 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8217 10.0138 0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4127 9.1499 0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4304 9.5269 1.1254 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3860 7.9584 -0.0457 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5072 7.1194 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7831 7.6637 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8881 6.8335 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7244 5.4596 0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4559 4.9107 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3437 5.7360 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0955 5.1971 0.0038 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5442 5.0349 1.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7739 4.3935 1.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4219 4.2295 2.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8463 4.7038 3.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6184 5.3383 3.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0312 5.5100 2.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4841 7.5162 0.0723 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9544 10.6312 -0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6555 12.1995 -0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1624 11.4124 0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4276 13.9871 1.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6307 9.4741 1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1174 10.2611 -0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4096 7.6818 -0.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9133 8.7356 -0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5900 4.8147 0.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3315 3.8381 0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2237 4.0225 0.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3788 3.7301 2.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3546 4.5746 4.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1688 5.7036 4.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9882 6.0095 2.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 2 0 0 0 0 2 9 1 0 0 0 0 3 32 1 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 8 10 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 28 1 0 0 0 0 18 19 2 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 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 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 25 26 2 0 0 0 0 25 41 1 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 M END > ZINC00985240 $$$$ ZINC00985240 -OEChem-08230709463D 43 45 0 0 0 0 0 0 0999 V2000 5.3249 11.5862 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2222 12.2989 0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4562 13.5226 1.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4108 14.1706 1.8988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5868 15.2629 2.4130 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2110 13.5568 1.9810 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5281 15.5595 2.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0371 12.3332 1.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0224 11.7341 0.7681 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4697 11.5369 1.5266 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8217 10.0138 0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4127 9.1499 0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4304 9.5269 1.1254 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3860 7.9584 -0.0457 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5072 7.1194 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7831 7.6637 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8881 6.8335 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7244 5.4596 0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4559 4.9107 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3437 5.7360 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0955 5.1971 0.0038 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5442 5.0349 1.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7739 4.3935 1.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4219 4.2295 2.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8463 4.7038 3.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6184 5.3383 3.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0312 5.5100 2.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4841 7.5162 0.0723 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9544 10.6312 -0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6555 12.1995 -0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1624 11.4124 0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4276 13.9871 1.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6307 9.4741 1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1174 10.2611 -0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4096 7.6818 -0.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9133 8.7356 -0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5900 4.8147 0.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3315 3.8381 0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2237 4.0225 0.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3788 3.7301 2.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3546 4.5746 4.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1688 5.7036 4.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9882 6.0095 2.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 2 0 0 0 0 2 9 1 0 0 0 0 3 32 1 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 8 10 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 28 1 0 0 0 0 18 19 2 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 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 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 25 26 2 0 0 0 0 25 41 1 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 M END > ZINC00985240 $$$$ ZINC00985242 -OEChem-08230709463D 42 44 0 0 0 0 0 0 0999 V2000 5.6233 8.9023 1.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5825 9.7769 0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4123 9.2154 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4531 10.0254 -0.7146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6671 11.3862 -0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8353 11.9426 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7939 11.1382 0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2594 11.8410 0.8718 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1976 7.8367 -0.0158 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9411 7.3493 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9960 8.1091 0.0136 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7106 5.8600 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0680 5.5247 0.0006 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0474 3.7629 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1964 3.1048 -0.0086 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2187 1.7727 -0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0116 1.0756 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1740 1.8046 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1179 3.1315 -0.0392 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3706 1.1686 -0.0598 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5094 1.0418 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5242 -0.3516 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7281 -1.0264 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9186 -0.3223 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9099 1.0609 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7119 1.7460 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3263 8.5512 0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1590 9.4759 1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1373 8.0470 1.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5406 9.5917 -1.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9212 12.0163 -1.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0003 13.0068 -0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9531 7.2319 0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1735 5.4136 0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1520 5.4313 -0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0033 -0.0043 -0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2224 0.1796 -0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5953 -0.9023 -0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7407 -2.1063 -0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8584 -0.8544 -0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8424 1.6056 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7064 2.8259 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 33 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 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 21 1 0 0 0 0 16 17 2 0 0 0 0 17 36 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 37 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 25 2 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > ZINC00985242 $$$$ ZINC00994120 -OEChem-08230709463D 49 52 0 0 0 0 0 0 0999 V2000 -1.1685 7.7553 0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3491 6.2361 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0676 5.6043 0.1330 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0499 4.2464 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1628 3.5696 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1845 2.1916 0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0138 1.4765 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2303 2.1598 0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2445 3.5377 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0055 -0.0038 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2102 -0.7266 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1782 -2.0771 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0311 -2.7178 0.0224 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1934 -1.9872 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1578 -0.6483 0.0351 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2447 -2.8914 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6952 -4.1781 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3757 -4.0744 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4606 -5.4427 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -5.4174 -0.0587 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8111 -6.6236 -0.0517 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5318 -7.8185 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7875 -7.9337 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4972 -9.1147 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9573 -10.1829 -0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7067 -10.0742 -0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9872 -8.8964 -0.8651 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7542 -8.7908 -1.4289 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0683 -9.2577 1.0135 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4600 -2.8695 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6040 8.0436 1.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6268 8.0674 -0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1460 8.2373 0.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9136 5.9478 -0.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8908 5.9240 1.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0898 4.1237 0.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1277 1.6660 0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1596 1.6095 0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1857 4.0672 0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1550 -0.2039 0.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2966 -2.6467 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 -6.6459 0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2105 -7.1016 0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5145 -11.1036 -0.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2883 -10.9096 -1.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7645 -8.4642 -2.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7562 -3.0740 1.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2434 -2.2970 -0.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3077 -3.8108 -0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 34 1 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 36 1 0 0 0 0 6 7 1 0 0 0 0 6 37 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 38 1 0 0 0 0 9 39 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 40 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 13 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 17 18 2 0 0 0 0 17 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 42 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 29 1 0 0 0 0 25 26 2 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 28 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 M END > ZINC00994120 $$$$ ZINC01039289 -OEChem-08230709463D 50 53 0 0 0 0 0 0 0999 V2000 3.8148 -0.6654 -0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5162 0.0989 -0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3046 -0.5762 -0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1170 0.0855 -0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0750 1.4983 -0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3259 2.1575 -0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5200 1.4794 -0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8500 3.8668 -0.0295 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9183 3.6090 -0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0087 2.2988 -0.1436 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0022 4.6120 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6945 5.9717 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7072 6.9049 0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0354 6.4935 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3451 5.1395 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3367 4.2021 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0580 7.4397 0.0899 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0041 8.6724 1.1944 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7313 9.2884 1.0538 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2197 9.3952 1.0558 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0343 7.9386 2.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2429 7.6100 3.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2716 7.0288 4.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0879 6.7849 5.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8717 7.1210 4.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8497 7.6980 3.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7073 6.8832 5.3875 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4972 7.2535 4.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1147 6.2188 6.5495 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3988 5.9004 7.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1410 -0.7942 -1.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5728 -0.1118 0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6699 -1.6429 0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3051 -1.6546 -0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8059 -0.4739 -0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4540 2.0200 -0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6635 6.2915 0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4697 7.9567 0.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3773 4.8231 -0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5778 3.1510 -0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8011 7.3762 -0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1664 7.8039 2.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2168 6.7693 5.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9072 7.9600 3.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6454 7.0103 5.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4169 6.7079 3.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5063 8.3247 4.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2775 5.4560 8.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9944 6.8096 7.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9040 5.1926 6.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 5 10 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 36 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 37 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 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 44 1 0 0 0 0 27 28 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 30 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > ZINC01039289 $$$$ ZINC01044711 -OEChem-08230709463D 53 55 0 0 0 0 0 0 0999 V2000 -4.4981 -3.1742 1.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5618 -2.2412 0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6886 -1.2253 0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8309 -3.0621 -0.9597 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2495 -1.5142 0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0818 -2.2318 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8772 -1.5726 -0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8381 -0.1784 -0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0192 0.5392 0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2179 -0.1322 0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4491 0.5346 -0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4768 -0.0932 -0.4097 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4835 1.8807 -0.1875 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7105 2.5508 -0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8854 3.7178 0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1004 4.3738 0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1385 3.8764 -0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9656 2.7181 -1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7551 2.0539 -0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6849 4.7201 -0.3211 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7653 5.4765 0.8792 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6646 3.7558 -0.6810 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6158 5.8115 -1.5646 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6443 6.8194 -1.5582 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2552 7.4022 -0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2966 8.3972 -0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7233 8.8139 -1.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1088 8.2349 -2.7424 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0717 7.2423 -2.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4519 6.6808 -3.9211 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7858 9.7867 -1.5375 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3064 -2.5893 2.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4472 -3.7000 1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6953 -3.8979 1.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7340 -0.5606 -0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6378 -1.7511 0.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4969 -0.6404 1.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0281 -3.7859 -1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7800 -3.5879 -0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8762 -2.3974 -1.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1135 -3.3104 -0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0336 -2.1338 -0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9953 1.6178 0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1330 0.4220 0.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3431 2.3849 -0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0737 4.1092 1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2387 5.2785 1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7783 2.3323 -1.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6210 1.1490 -1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2485 5.7524 -2.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7019 7.0783 0.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9943 8.8507 0.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6603 8.5615 -3.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 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 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 14 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 2 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 27 28 2 0 0 0 0 27 31 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 M END > ZINC01044711 $$$$ ZINC01059503 -OEChem-08230709463D 51 53 0 0 0 0 0 0 0999 V2000 -6.0311 7.2310 1.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0346 6.6002 0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2535 7.2119 0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1770 6.6309 -0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8818 5.4389 -0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6629 4.8253 -0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7328 5.4063 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4974 4.7875 0.2805 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3689 3.4581 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3469 2.7818 -0.1553 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0422 2.8235 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9072 1.4446 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6679 0.8557 0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5492 1.6314 0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6811 3.0039 0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9168 3.5997 0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2984 1.0331 0.5243 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0081 1.7062 -0.2389 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9864 3.0745 0.1441 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1033 0.8725 0.1139 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6466 1.5472 -2.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5080 7.2980 -0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7071 6.6985 0.6264 S 0 0 0 0 0 0 0 0 0 0 0 0 -13.1909 7.5602 0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2093 8.4613 -0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3757 9.1298 -1.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5214 8.9131 -0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5053 8.0217 0.6539 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3443 7.3447 0.9707 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3886 7.9078 1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5555 7.7891 2.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4233 6.4523 2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4872 8.1425 0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6052 4.9879 -1.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4331 3.8944 -1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7330 5.3150 0.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7747 0.8424 -0.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5630 -0.2094 -0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8119 3.6023 0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0178 4.6651 0.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1918 0.2193 1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2245 2.1532 -2.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5047 1.8899 -2.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4426 0.5030 -2.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3958 8.3776 -0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8624 7.0612 -1.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3137 8.6347 -1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3920 9.8264 -1.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4310 9.4410 -0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4020 7.8547 1.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3324 6.6487 1.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 22 1 0 0 0 0 5 6 2 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 36 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 37 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 22 46 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 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 28 2 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 M END > ZINC01059503 $$$$ ZINC01064415 -OEChem-08230709463D 53 55 0 0 0 0 0 0 0999 V2000 10.3450 2.2360 1.7427 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8018 3.6345 2.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0961 3.8568 2.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5157 5.1395 2.7979 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6418 6.2039 2.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3483 5.9892 2.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9218 4.7010 1.9404 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6109 4.4794 1.5067 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3840 3.7853 0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3180 3.4286 -0.3178 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0002 3.4577 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9253 3.8664 0.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6363 3.5581 0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4060 2.8490 -0.7823 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4682 2.4364 -1.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7621 2.7388 -1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1656 1.5297 -3.0496 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4368 1.2310 -3.6100 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1660 2.2423 -3.7652 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4911 0.0831 -2.6083 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2072 -0.8042 -1.8015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5910 -1.4065 -0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3018 -2.2837 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6255 -2.5625 -0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2419 -1.9646 -1.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5370 -1.0865 -2.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7797 2.4708 -1.2577 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.3984 7.1503 2.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2299 7.8421 3.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9612 8.1469 1.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6614 1.9769 0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7850 1.5351 2.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2582 2.1843 1.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7810 3.0278 2.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5280 5.3106 3.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9728 7.2046 2.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8648 4.8253 2.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1034 4.4225 1.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 3.8736 0.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5894 2.4198 -1.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5987 -0.1481 -2.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5574 -1.1889 -0.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8235 -2.7521 0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1804 -3.2453 0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2759 -2.1843 -1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0190 -0.6199 -2.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4304 6.7872 1.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8290 7.1321 4.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1979 8.2052 3.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5429 8.6819 3.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0813 7.6540 0.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2742 8.9867 0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9292 8.5100 1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 5 6 2 0 0 0 0 5 36 1 0 0 0 0 6 7 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 14 15 2 0 0 0 0 14 27 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 40 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 41 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > ZINC01064415 $$$$ ZINC01065683 -OEChem-08230709463D 51 53 0 0 0 0 0 0 0999 V2000 4.8090 5.4798 3.6548 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3643 4.0802 3.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2823 3.3560 4.8919 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7906 2.0714 4.9531 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3820 1.5074 3.8398 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4659 2.2320 2.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9591 3.5242 2.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0638 1.6649 1.5299 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3329 1.7981 0.0499 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1488 1.0875 -0.8714 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0090 3.1711 -0.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8037 0.9278 0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6133 1.6126 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4025 0.9215 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4048 -0.4594 0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6014 -1.1338 0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7997 -0.4426 0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3022 -1.2976 0.5022 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1237 1.6493 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1245 2.8523 -0.2191 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0436 0.9795 0.0287 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2560 1.6802 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3719 2.8375 -0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5711 3.5246 -0.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6550 3.0674 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5475 1.9181 0.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3493 1.2188 0.7329 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2087 -0.2466 1.7011 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8491 -0.4355 2.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6986 1.2858 6.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6075 6.1963 3.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3892 5.6607 2.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0287 5.5947 4.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8201 3.7946 5.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7784 0.5039 3.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0267 4.0919 1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9071 1.1929 1.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6178 2.6812 -0.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4711 -0.9986 0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6045 -2.2025 0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0442 0.0119 0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5264 3.2001 -1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6605 4.4238 -1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5882 3.6104 -0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3958 1.5643 1.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5991 -0.5324 1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8615 -1.3275 3.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0725 0.4398 3.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5872 1.4704 6.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8124 1.5964 6.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6296 0.2225 6.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 9 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 38 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 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 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 41 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 26 2 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > ZINC01065683 $$$$ ZINC01065741 -OEChem-08230709463D 43 46 0 0 0 0 0 0 0999 V2000 0.8056 7.4690 1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2758 6.6395 2.3010 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3123 5.4745 1.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3764 5.1388 0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9693 3.9529 0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5097 3.1007 1.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4466 3.4346 2.4826 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 4.6231 2.8734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9875 2.5733 3.4435 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3693 3.0660 4.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8161 2.1386 5.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1841 2.5865 6.9039 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1500 3.9022 7.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6989 4.8389 6.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3238 4.3623 4.9013 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7961 6.0074 6.6835 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2026 5.8495 7.8159 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4235 4.7049 8.1531 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8502 0.7820 5.4644 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3792 -0.0963 6.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4277 0.3099 7.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9486 -0.5602 8.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4283 -1.8352 8.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3841 -2.2436 7.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8620 -1.3792 6.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7345 -3.8452 7.6456 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0968 1.9358 0.7446 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1258 1.6581 -0.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5712 6.9206 0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0046 7.7550 0.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2450 8.3641 1.7052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0410 5.8035 -0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0144 3.6925 -0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7960 4.8845 3.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0942 1.6300 3.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5069 0.4392 4.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8346 1.3054 7.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7638 -0.2448 8.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8379 -2.5138 9.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0501 -1.6994 5.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6202 0.7018 -0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1062 1.6134 -1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6732 2.4472 -1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 33 1 0 0 0 0 6 7 2 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 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 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 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 40 1 0 0 0 0 27 28 1 0 0 0 0 28 41 1 0 0 0 0 28 42 1 0 0 0 0 28 43 1 0 0 0 0 M END > ZINC01065741 $$$$ ZINC01068668 -OEChem-08230709463D 46 48 0 0 0 0 0 0 0999 V2000 -6.2771 -3.5027 6.8943 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3030 -3.8341 5.7619 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5897 -5.2429 5.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8678 -3.7678 6.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4748 -2.8383 4.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2674 -1.4920 4.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4240 -0.5787 3.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7877 -1.0116 2.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0002 -2.3573 2.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8393 -3.2711 3.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9874 0.1526 1.2849 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.2678 1.4048 1.8954 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8615 -0.4461 0.3380 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5170 0.3084 0.5393 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5532 1.1908 0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5051 1.0014 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8553 -0.0507 -0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0597 -0.4583 -0.5392 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0575 -0.5658 -1.8842 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2279 1.7572 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1724 1.7832 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1549 3.1673 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0499 3.8488 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2402 3.1504 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6489 4.0515 -0.0014 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.2995 -3.5499 6.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1528 -4.2229 7.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0728 -2.4990 7.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8958 -5.4790 4.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4655 -5.9632 6.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6122 -5.2902 4.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6635 -2.7641 6.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7436 -4.4880 7.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1739 -4.0039 5.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9825 -1.1539 5.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2620 0.4731 4.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2886 -2.6950 1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0011 -4.3229 3.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6032 1.9189 1.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1749 -0.1966 -2.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3867 -1.2923 -2.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1149 1.2560 -0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0585 4.9287 0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1797 3.6829 0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 37 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 14 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > ZINC01068668 $$$$ ZINC01068691 -OEChem-08230709463D 50 52 0 0 0 0 0 0 0999 V2000 -1.7316 1.9865 -0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4843 1.4945 0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5188 1.9891 1.9297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4534 -0.0121 0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3416 -0.6315 -0.0798 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5612 -0.6714 1.0605 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5410 -2.0722 1.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0067 -2.8121 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0266 -4.1914 0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5015 -4.8408 1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0506 -4.1040 2.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0761 -2.7213 2.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6183 -1.9979 3.2579 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1482 -2.7299 4.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4797 -6.2386 1.3396 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3969 -6.8916 2.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3073 -6.2757 2.6036 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2984 -8.3427 2.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1668 -9.1310 2.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6960 -10.4444 2.8813 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5744 -10.4119 2.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3444 -9.1413 1.7326 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2498 -11.5799 1.7321 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3789 -11.4141 0.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1443 -12.5087 0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7961 -13.7698 1.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6782 -13.9421 1.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0996 -12.8553 2.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2503 -15.5284 2.3931 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6223 1.5997 0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7540 3.0762 -0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7070 1.6341 -1.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4064 1.8812 -0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3698 1.6386 2.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5412 3.0788 1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4095 1.6023 2.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3055 -0.1773 1.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4175 -2.3091 -0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4537 -4.7658 -0.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4611 -4.6090 3.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5487 -2.0341 5.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3563 -3.3250 4.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9439 -3.3888 4.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1955 -6.7373 0.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0410 -8.7985 3.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1388 -11.3199 3.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6523 -10.4305 0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0173 -12.3813 -0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3988 -14.6235 0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9738 -12.9911 2.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 33 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 37 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 39 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 20 21 2 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 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 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 50 1 0 0 0 0 M END > ZINC01068691 $$$$ ZINC01070044 -OEChem-08230709463D 50 52 0 0 0 0 0 0 0999 V2000 -5.7530 -4.1551 1.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4823 -2.6782 1.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1831 -2.2112 1.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9336 -0.8504 1.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9913 0.0416 1.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2899 -0.4256 1.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5396 -1.7869 1.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8569 -2.2604 1.2534 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7879 -1.6479 0.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4644 -0.7462 -0.2554 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1905 -2.0678 0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2292 -1.5351 -0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3828 -2.2344 0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0027 -3.1517 1.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6801 -3.0521 1.3572 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6154 -0.3766 1.2896 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6317 -1.1097 0.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9003 -2.1315 0.1358 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1982 -0.6598 0.8477 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1931 -0.5796 2.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0425 0.7191 0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6504 -1.5960 0.1803 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4525 -1.7664 -1.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6174 -1.1460 -1.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8141 -1.3165 -3.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0491 -2.1139 -3.8688 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1139 -2.7378 -3.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3170 -2.5655 -1.8875 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2036 -2.3315 -5.5724 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.8597 -4.4145 2.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6723 -4.4035 0.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9228 -4.7154 1.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3608 -2.9043 1.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7973 1.1003 1.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1121 0.2676 1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0997 -3.0292 1.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1738 -0.7312 -0.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3858 -2.0699 -0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6569 -3.8528 1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4106 0.4791 1.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3937 0.1976 2.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2534 -0.3407 2.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0017 -1.5386 2.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0088 1.0067 0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4026 0.6824 -0.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6229 1.4505 0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2938 -0.5267 -1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6447 -0.8303 -3.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7869 -3.3596 -3.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1484 -3.0523 -1.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 5 6 2 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 36 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 13 14 2 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 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 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > ZINC01070044 $$$$ ZINC01082925 -OEChem-08230709463D 40 43 0 0 0 0 0 0 0999 V2000 1.1897 5.8876 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0710 5.2150 0.0313 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0455 3.8552 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1645 3.1867 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1871 1.7904 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 -1.2161 1.7491 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2385 3.1361 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4274 3.7950 0.0458 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4771 1.0711 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7039 -0.2291 -0.0260 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9276 -0.7282 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0094 0.1716 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1348 1.7347 -0.0366 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2331 -0.3275 -0.0618 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4600 -1.6277 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8021 -2.2912 -0.0589 S 0 0 0 0 0 0 0 0 0 0 0 0 7.7499 -2.3470 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9496 -1.6324 -0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1531 -2.3056 -0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1755 -3.6926 -0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9825 -4.4118 -0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7725 -3.7433 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0080 -5.7715 -0.1230 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7473 -6.4442 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3644 -4.3516 -0.1398 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0266 6.9653 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 5.6002 0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7438 5.6104 -0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0902 3.7430 0.0026 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 -2.1433 1.1952 0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7799 3.9905 -0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9349 -0.5525 -0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0802 -1.7517 -0.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8469 -4.2997 -0.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9104 -7.5219 -0.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1938 -6.1668 0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1759 -6.1569 -0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7178 -4.5474 0.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 9 33 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 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 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 36 1 0 0 0 0 24 25 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 M END > ZINC01082925 $$$$ ZINC01082926 -OEChem-08230709463D 46 49 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 -0.7288 1.5792 1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0695 1.0846 1.2770 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8484 1.4337 2.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3313 2.2281 3.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1356 2.5893 4.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4551 2.1371 4.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9628 1.3402 3.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1655 0.9860 2.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6705 0.2000 1.4216 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5901 3.4428 5.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1831 3.8827 6.5941 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5578 4.6468 7.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2180 4.9912 7.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9545 4.1413 5.6610 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5927 5.7550 8.0943 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1855 6.1946 9.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8191 5.4907 9.0308 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6399 7.0477 10.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6797 7.4998 10.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 8.2963 11.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3902 8.6505 12.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9269 8.2030 12.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4441 7.4087 11.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7060 8.5525 13.4118 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0466 8.0580 13.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7629 8.5518 14.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8956 9.4358 13.2679 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 -1.3089 2.5722 3.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0778 2.4110 5.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9835 0.9914 3.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5477 -0.7474 1.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3023 7.2261 9.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2082 8.6453 11.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4665 7.0647 11.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5737 8.4188 12.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0320 6.9681 13.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7856 8.1746 14.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2359 8.1910 15.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7776 9.6417 14.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7732 10.3833 13.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 10 37 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 18 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 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 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 28 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > ZINC01082926 $$$$ ZINC01085641 -OEChem-08230709463D 53 55 0 0 0 0 0 0 0999 V2000 0.5904 2.8923 -3.6621 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1255 1.9311 -2.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8896 0.9793 -2.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0014 0.3121 -1.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0958 0.8299 -0.7123 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6021 1.8424 -1.3833 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1231 0.4040 0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7578 1.2106 1.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2584 2.3360 2.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0774 3.0854 3.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3970 2.6838 3.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8862 1.5546 2.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0699 0.8155 1.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5563 -0.2974 1.2083 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9141 -0.6469 1.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5494 4.2929 3.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1884 4.8169 4.7206 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0155 4.0169 5.5198 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7652 4.5795 6.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7760 3.6020 7.4649 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7193 5.9116 6.6878 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5625 6.5068 7.6317 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2549 7.6677 7.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0904 8.2503 8.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2303 7.6846 9.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5380 6.5319 9.8222 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7049 5.9414 8.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9669 -0.8062 -1.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6949 0.7399 -3.9591 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.3165 -0.0657 -4.7905 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7358 1.3486 -4.1304 O 0 5 0 0 0 0 0 0 0 0 0 0 1.3937 2.4346 -4.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2417 3.1320 -4.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9555 3.8054 -3.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1216 -0.6536 0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1680 0.5615 0.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7633 2.6402 2.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0323 3.2574 3.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9059 1.2435 2.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1748 -1.5525 0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0340 -0.8217 2.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5692 0.1670 1.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3692 4.7413 3.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0486 3.0582 5.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1014 6.4576 6.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1429 8.1123 6.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6320 9.1509 7.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8814 8.1442 10.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6491 6.0928 10.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1645 5.0412 9.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8949 -0.3903 -0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1753 -1.3592 -2.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5289 -1.4778 -0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 6 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 35 1 0 0 0 0 7 36 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 37 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 2 3 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 45 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 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 27 50 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 30 2 0 0 0 0 29 31 1 0 0 0 0 M CHG 2 29 1 31 -1 M END > ZINC01085641 $$$$ ZINC01086033 -OEChem-08230709463D 44 46 0 0 0 0 0 0 0999 V2000 -8.7486 13.7531 1.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4678 13.0717 1.5909 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2678 12.2362 0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1397 12.0812 -0.2792 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9909 11.5100 0.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7816 10.6426 -0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5883 9.9667 -0.7653 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5905 10.1457 0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7974 11.0043 1.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9862 11.6874 1.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3840 9.4596 0.0689 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2211 10.0922 0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2146 11.7723 0.6508 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0634 9.4022 0.3155 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0688 8.0274 0.0463 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0466 7.3626 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0410 5.9172 -0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2519 5.2011 -0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2726 3.8691 -0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 3.1815 -0.7747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0754 1.8029 -1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0993 1.1639 -1.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3075 1.8578 -1.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3484 3.1931 -1.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1559 3.8860 -0.7732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1624 5.2680 -0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3298 5.9597 -0.4970 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8791 14.3615 0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5497 13.0163 1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7784 14.3930 2.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5554 10.5035 -1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4259 9.2969 -1.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0227 11.1375 2.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1446 12.3566 2.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3809 8.5266 -0.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7735 9.8575 0.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9785 7.8695 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1777 5.7187 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2114 3.3351 -0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0045 1.2522 -1.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0940 0.1040 -1.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2250 1.3282 -1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2923 3.7179 -1.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7635 5.9914 0.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 3 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 31 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 37 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 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 24 2 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 44 1 0 0 0 0 M END > ZINC01086033 $$$$ ZINC01093480 -OEChem-08230709463D 49 52 0 0 0 0 0 0 0999 V2000 6.3922 -0.0188 0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9136 0.3605 0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7990 1.7470 -0.1032 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5418 2.2490 -0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4478 1.4259 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1548 1.9459 -0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 3.2966 -0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0756 4.1116 -0.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3580 3.5941 -0.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4362 4.4012 -0.7280 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9629 4.4965 -2.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1467 5.4291 -2.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9485 6.7888 -2.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9952 7.6587 -2.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2979 7.1804 -2.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4041 8.0472 -2.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6513 7.5484 -1.8594 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8501 6.1879 -1.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8028 5.3189 -1.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 5.7970 -1.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3938 4.9302 -1.8381 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8356 5.9373 -1.1138 Br 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 -1.1128 1.5480 0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2550 2.8313 1.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4042 3.6917 1.4818 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5187 2.8640 1.8202 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1586 1.7334 1.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3118 1.4820 1.7776 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3563 0.9152 0.7809 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8835 0.1718 -0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8670 0.5780 1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4796 -1.0765 0.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4223 0.1699 1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4387 -0.2364 -0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5894 0.3839 0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0177 3.7004 -0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2772 3.5090 -2.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1943 4.8821 -2.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9490 7.1582 -2.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8261 8.7103 -2.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2652 9.1037 -2.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4997 8.2167 -1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8503 5.8177 -1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9721 4.2671 -1.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5327 3.8736 -1.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0031 0.0615 -0.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9060 3.5939 2.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5954 0.0435 0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 34 1 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 36 1 0 0 0 0 6 7 1 0 0 0 0 6 23 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 22 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 11 39 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 40 1 0 0 0 0 14 15 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 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 21 46 1 0 0 0 0 23 24 2 0 0 0 0 23 47 1 0 0 0 0 24 30 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 49 1 0 0 0 0 M END > ZINC01093480 $$$$ ZINC01117433 -OEChem-08230709463D 49 51 0 0 0 0 0 0 0999 V2000 7.8502 -3.1012 2.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8751 -1.6720 2.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9616 -0.8703 2.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1738 -1.7040 4.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5351 -1.0225 2.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3960 -1.5757 3.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1664 -0.9861 2.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0727 0.1715 2.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2255 0.7214 1.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4495 0.1244 1.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7593 0.8081 1.8457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7575 0.3246 2.3338 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6724 1.9252 1.0970 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4273 2.4010 0.8426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8125 2.1179 -0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4379 2.5970 -0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1129 3.3689 0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4933 3.6543 1.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7701 3.1703 1.7993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5434 3.5184 3.3141 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4551 3.8792 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4461 3.7800 0.9938 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2582 2.9762 2.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2193 2.3763 2.4186 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2689 2.9295 3.1104 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4207 3.5816 2.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2929 3.4939 3.7418 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6632 4.3246 1.8112 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7430 4.4679 0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9750 5.1455 -0.1479 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6374 -3.0784 1.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8194 -3.5710 2.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0762 -3.6724 2.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9793 0.1479 2.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9308 -1.3400 2.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7487 -0.8475 0.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3998 -2.2752 4.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1430 -2.1737 4.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1915 -0.6858 4.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4699 -2.4712 3.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2782 -1.4187 3.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1596 1.6142 0.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3425 0.5511 1.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3282 1.5204 -1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9091 2.3781 -1.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0050 4.2515 2.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6709 4.3334 -0.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1607 2.4091 3.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5204 4.7701 1.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 4 39 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 40 1 0 0 0 0 7 8 1 0 0 0 0 7 41 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 21 22 2 0 0 0 0 21 47 1 0 0 0 0 22 29 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 29 30 2 0 0 0 0 M END > ZINC01117433 $$$$ ZINC01132594 -OEChem-08230709463D 49 51 0 0 0 0 0 0 0999 V2000 1.1455 3.5901 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1703 2.0834 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1121 1.4126 -0.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1377 0.0317 -0.7357 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2162 -0.6831 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2716 -0.0064 0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2514 1.3746 0.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2391 -2.0821 0.0112 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4111 -2.7363 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4536 -2.1166 -0.1161 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4264 -4.2378 -0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1362 -4.8138 -0.3814 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8642 -6.5498 -0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9067 -7.3612 -0.6229 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7419 -8.6730 -0.6961 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4626 -9.1965 -0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3847 -8.3150 -0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6224 -7.0126 -0.4975 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1135 -8.7843 -0.5779 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9359 -9.5855 -0.8094 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3337 -9.8462 -2.5600 S 0 0 0 0 0 0 0 0 0 0 0 0 7.7313 -10.9186 -2.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2534 -11.3423 -1.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3453 -12.1872 -1.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9266 -12.6024 -2.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4129 -12.1786 -3.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3178 -11.3382 -3.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1221 -13.5193 -2.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4919 3.9465 -0.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7722 3.9428 1.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1541 3.9710 -0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8315 1.9691 -1.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8733 -0.4916 -1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4466 -0.5595 1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4827 1.9014 1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4112 -2.5812 0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9668 -4.6820 0.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8673 -4.5330 -1.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3014 -10.2631 -0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 -9.7809 -0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7896 -9.1310 -0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7068 -10.5433 -0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8029 -11.0146 -0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7487 -12.5206 -0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8692 -12.5050 -4.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9173 -11.0076 -4.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0353 -12.9247 -2.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0730 -14.1511 -1.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1230 -14.1450 -3.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 33 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 36 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 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 20 1 0 0 0 0 15 16 2 0 0 0 0 16 39 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 40 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > ZINC01132594 $$$$ ZINC01137874 -OEChem-08230709463D 43 45 0 0 0 0 0 0 0999 V2000 2.2295 5.2893 -0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3208 3.8633 -0.1043 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1529 3.1709 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 1.7818 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0125 1.0760 -0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2298 1.7581 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2441 3.1535 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0571 3.8531 -0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 1.0031 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7151 1.6804 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9022 0.9354 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9865 1.4956 0.0330 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8259 -0.4118 0.0198 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8499 2.4863 0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6112 -1.0285 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4910 -0.3367 -0.0215 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5378 -2.7890 0.0007 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7438 -3.0287 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4341 -4.5036 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3374 -5.3129 -0.0063 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1534 -4.9232 -0.0248 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1363 -6.2890 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2680 -6.7133 0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5486 -8.0620 0.8544 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7093 -8.9895 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4159 -8.5693 -0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7043 -7.2221 -0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1004 -10.8350 0.3945 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.7071 5.6248 0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2316 5.7176 -0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6799 5.6135 -0.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1133 1.2545 -0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0022 -0.0039 -0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1845 3.6846 -0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0675 4.9331 -0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7426 2.7600 -0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3230 -2.5686 -0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3083 -2.5665 0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5676 -4.2786 -0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9257 -5.9895 1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4261 -8.3928 1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0693 -9.2954 -0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5831 -6.8947 -1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 33 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 10 36 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 13 15 1 0 0 0 0 15 17 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 M END > ZINC01137874 $$$$ ZINC01144506 -OEChem-08230709463D 46 48 0 0 0 0 0 0 0999 V2000 2.3082 -5.8548 -1.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3265 -6.7856 -0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1363 -6.2887 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7683 -7.1504 0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4803 -8.4982 0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7075 -8.9900 0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6120 -8.1340 -0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1025 -8.7558 -0.9766 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1533 -4.9232 -0.0241 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4340 -4.5035 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3375 -5.3126 -0.0184 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7435 -3.0287 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5375 -2.7888 0.0215 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6106 -1.0285 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8251 -0.4119 0.0709 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8487 2.4860 0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9012 0.9352 0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9855 1.4955 0.1067 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7138 1.6804 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5021 1.0031 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4902 -0.3367 0.0385 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2285 1.7579 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0112 1.0756 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1723 1.7814 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1546 3.1705 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 3.8528 0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2425 3.1533 0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3228 3.8629 0.0360 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2317 5.2889 0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0039 -5.4688 -0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8611 -6.3969 -1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7695 -5.0253 -1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6963 -6.7672 1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1839 -9.1685 1.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9305 -10.0441 0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5676 -4.2787 -0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3197 -2.5557 -0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3108 -2.5796 0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7411 2.7599 0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0033 -0.0042 0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1147 1.2542 0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0654 4.9327 0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1828 3.6843 0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7063 5.6110 0.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2340 5.7171 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6853 5.6264 -0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 33 1 0 0 0 0 5 6 2 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 14 21 2 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 39 1 0 0 0 0 19 20 2 0 0 0 0 20 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 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 28 29 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 M END > ZINC01144506 $$$$ ZINC01156938 -OEChem-08230709463D 49 52 0 0 0 0 0 0 0999 V2000 6.5095 -1.0847 -4.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5210 -0.6779 -3.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4758 -0.9600 -2.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3691 -1.6697 -2.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3571 -2.0829 -4.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4523 -1.7749 -4.9138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3046 -2.7610 -4.5714 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2885 -3.0381 -3.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3002 -2.6244 -2.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3251 -1.9533 -1.9443 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2230 -2.9226 -1.6062 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2314 -2.4410 -0.0218 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4871 -2.8335 0.5154 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0033 -2.8662 0.5385 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2083 -0.6792 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3779 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1721 2.0856 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3790 1.4094 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3965 0.0274 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1494 3.8215 0.0110 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 -3.7393 -4.2780 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1833 -4.1697 -5.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6634 -3.0295 -6.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6459 -3.4789 -8.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2700 -4.6954 -8.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2499 -5.8356 -7.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2674 -5.3862 -5.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3500 -0.8496 -5.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3704 -0.1316 -2.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4980 -0.6383 -1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4563 -2.0837 -5.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4648 -3.4133 -1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5566 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9591 1.9053 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3073 1.9614 -0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3386 -0.5006 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4498 -3.9448 -3.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 -4.4355 -5.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3471 -2.7636 -6.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3159 -2.1628 -6.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6563 -3.7448 -8.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2755 -2.6666 -8.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2825 -5.0156 -9.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2805 -4.4296 -7.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2603 -6.1015 -7.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4027 -6.7023 -7.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6378 -6.1985 -5.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 -5.1203 -5.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 2 3 2 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 31 1 0 0 0 0 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 28 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > ZINC01156938 $$$$ ZINC01194512 -OEChem-08230709463D 49 54 0 0 0 0 0 0 0999 V2000 0.8730 -0.5514 -1.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8622 -1.9148 -1.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0540 -2.7157 -0.6702 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -2.1539 0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9478 -0.7918 0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0293 0.0146 -0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 1.3935 0.0097 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1840 2.0736 0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1855 3.5374 0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3180 4.2051 0.2392 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 3.5418 0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4790 2.0644 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3155 1.4033 0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7582 1.7747 0.0353 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3995 2.8014 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7600 3.8291 0.2056 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0136 4.2199 0.2318 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 5.6803 0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1004 6.0766 1.8195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0929 7.6018 1.9396 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2161 8.1518 1.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3963 7.5728 2.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3888 6.0475 2.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0798 5.4975 2.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5100 5.6513 0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3298 6.2303 -0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3373 7.7556 -0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0690 -4.4284 -0.9532 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5849 0.0738 -1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5663 -2.3559 -2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6714 -2.7813 0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6531 -0.3539 1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8518 1.8734 0.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8512 3.7323 0.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8201 6.0928 -0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0330 5.6847 2.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1793 7.8841 2.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9337 8.0143 1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2215 9.2385 1.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3289 7.9646 1.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3100 7.8551 3.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2296 5.6350 2.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9935 5.7798 3.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0744 4.4109 2.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4426 6.0431 0.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5046 4.5647 0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4161 5.9480 -1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4965 8.1681 -0.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2698 8.1474 -0.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 2 3 2 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 28 1 0 0 0 0 4 5 2 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 33 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 17 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 1 0 0 0 0 12 14 2 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 17 34 1 0 0 0 0 18 26 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 19 24 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 27 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > ZINC01194512 $$$$ ZINC01207224 -OEChem-08230709463D 47 50 0 0 0 0 0 0 0999 V2000 -6.4104 -1.3227 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1607 -0.1947 0.8312 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9018 0.3146 0.8221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9274 -0.2615 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6500 0.2547 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3301 1.3537 0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3108 1.9340 1.6115 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5909 1.4149 1.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5477 1.9769 2.4060 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1588 3.1013 3.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9610 1.9043 0.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6852 2.8639 1.4841 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 1.3436 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2472 1.9293 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3727 1.1274 -0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6218 1.6986 -0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7619 3.0865 -0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6282 3.8934 -0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3765 3.3104 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7571 5.2433 -0.0472 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0998 3.7016 -0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2679 3.1160 -0.5414 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4207 3.8096 -0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7333 3.3076 -0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7991 4.1499 -0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6472 5.5259 -0.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3815 6.0577 -0.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2985 5.2158 -0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5452 5.4319 -0.3350 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.4515 -1.6286 0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2107 -1.0538 -1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7592 -2.1460 0.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1724 -1.1134 -0.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8950 -0.1928 -0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0686 2.7866 2.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0138 3.4518 3.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3572 2.8086 3.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8088 3.9013 2.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2129 0.5307 -0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2659 0.0540 -0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4931 1.0734 -0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5003 3.9295 0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7024 5.6867 -0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8905 2.2421 -0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7891 3.7375 -0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5091 6.1748 -0.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2457 7.1263 -0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 34 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 29 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 27 2 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 M END > ZINC01207224 $$$$ ZINC01214822 -OEChem-08230709463D 48 50 0 0 0 0 0 0 0999 V2000 -1.9079 -1.1903 10.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9880 0.1733 9.8848 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0435 0.5568 8.9511 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1169 1.8076 8.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1354 2.6747 8.7164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0771 2.2930 9.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0062 1.0405 10.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2290 4.2690 7.9722 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9154 4.5917 7.5366 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9579 5.0943 8.8704 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1564 4.1191 6.6085 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4722 3.6658 6.7061 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2499 4.0149 7.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5511 3.5598 7.8981 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0897 2.7588 6.9055 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3322 2.4066 5.8077 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0165 2.8590 5.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2604 2.5133 4.6095 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2308 1.2749 4.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5128 0.9226 2.9693 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4786 -0.4058 2.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8048 -0.7311 1.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1593 0.2517 0.6387 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1848 1.5708 1.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8553 1.9146 2.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8774 3.2063 2.6487 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5491 2.5292 0.3347 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8754 2.1042 -0.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7616 -2.5270 0.7820 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.3024 -1.1341 11.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9112 -1.5317 10.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4523 -1.8915 9.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2480 -0.1207 8.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3788 2.1074 7.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8702 2.9721 9.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7443 0.7408 10.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7848 4.3465 5.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8367 4.6391 8.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1513 3.8303 8.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1074 2.4078 6.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7565 1.7812 5.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7335 0.5076 4.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9803 -1.1755 3.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6338 -0.0124 -0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6224 3.7185 2.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1073 1.3757 -0.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4119 2.9647 -1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5932 1.6482 -1.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 15 16 2 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 29 1 0 0 0 0 23 24 2 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > ZINC01214822 $$$$ ZINC01217291 -OEChem-08230709463D 50 52 0 0 0 0 0 0 0999 V2000 -5.3281 -10.8101 0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9165 -10.2914 0.8846 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4120 -9.8890 2.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1192 -9.4128 2.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3247 -9.3386 1.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8368 -9.7389 -0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1285 -10.2194 -0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3257 -8.7318 1.1761 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9448 -8.8231 -0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3668 -8.3263 -0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3952 -9.2149 -0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7132 -8.7276 -0.7444 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6560 -9.4942 -0.8532 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9163 -7.3958 -0.6533 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3173 -10.4336 -0.9071 H 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 2.6175 -7.0224 -0.4861 N 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 2.4174 -4.2414 -0.2581 C 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 1.2337 -2.0825 -0.0204 N 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 2.1377 0.0273 -0.7746 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 1.1727 2.0869 -0.0168 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 0.2686 -0.0014 0.7378 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 0.1538 4.0799 0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0072 -9.9806 0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3939 -11.5348 -0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6043 -11.2898 1.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0301 -9.9470 2.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7258 -9.0989 3.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2236 -9.6785 -1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5257 -10.5348 -1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 -8.2038 -1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9101 -9.8568 -0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1994 -10.2747 -0.7687 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 0.4049 -2.5796 0.0624 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 2.8386 1.9595 -1.3574 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 -0.4508 -0.5521 1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2491 5.1621 0.6974 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 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 36 1 0 0 0 0 7 37 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 40 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 14 16 1 0 0 0 0 16 18 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 29 30 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > ZINC01217291 $$$$ ZINC01220119 -OEChem-08230709463D 48 50 0 0 0 0 0 0 0999 V2000 -5.8312 -1.2024 1.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7359 -0.5497 0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6741 0.9471 0.8688 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5947 1.5840 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8031 2.5881 -0.6319 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2735 0.9175 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1363 1.5950 0.0172 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0104 0.9654 0.0174 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1882 1.6795 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1696 3.0664 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3708 3.7753 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5849 3.0844 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5943 1.7050 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4036 1.0003 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4252 -0.7356 0.0060 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3591 5.2529 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3015 5.8524 0.0119 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5209 5.9360 0.0019 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5114 7.3310 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5178 7.9869 -0.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5021 9.3643 -0.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4924 10.0912 -0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4923 9.4417 0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4987 8.0641 0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3163 -0.5617 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5339 -1.2203 -0.6425 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3901 -1.2080 0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0573 -0.7426 -0.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7916 -0.7415 1.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8765 -2.2682 1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6057 -1.0625 2.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4614 1.0747 1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6360 1.4078 0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0029 -0.0045 0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2281 3.5956 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5166 3.6306 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5344 1.1733 -0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3637 5.4600 0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3092 7.4200 -1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2819 9.8745 -1.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4846 11.1685 -0.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7051 10.0123 0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7174 7.5575 1.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1754 -1.0799 1.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4436 -2.2735 0.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2799 -0.2747 -1.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1017 -1.8078 -1.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0192 -0.2826 -1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 27 1 0 0 0 0 2 3 1 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > ZINC01220119 $$$$ ZINC01220255 -OEChem-08230709463D 52 54 0 0 0 0 0 0 0999 V2000 15.8608 -4.2124 -0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6669 -3.6527 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5170 -2.1600 -0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3391 -1.6152 0.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4294 -0.6079 1.1792 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0738 -2.3751 0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8917 -1.7811 0.3399 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8174 -2.4903 0.2574 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5729 -1.8649 0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4896 -0.4775 0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2579 0.1413 0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0980 -0.6216 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1762 -2.0078 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4104 -2.6313 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4891 -3.9882 0.0792 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2585 -4.7086 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8514 0.0083 -0.0439 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7771 -0.5509 0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8729 -1.6417 1.0754 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4825 0.1624 0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3678 -0.4139 1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1626 0.2573 1.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0572 1.4989 0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1581 2.0758 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3692 1.4153 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1561 1.8743 0.1369 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12.2238 -3.8466 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4495 -4.5686 1.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3968 -4.4019 -0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9020 -3.8429 1.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7675 -3.6866 -0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9689 -5.2752 -0.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6966 -4.0742 -1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3611 -2.0344 -1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4253 -1.6341 0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8749 -3.4586 0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3889 0.1166 0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2749 -2.5994 -0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7465 -4.4358 -0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4634 -5.7792 -0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6270 -4.4603 0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7601 0.8475 -0.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4488 -1.3832 1.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7006 -0.1876 1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8898 2.0182 0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0690 3.0453 -0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2277 1.8666 -0.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2385 -4.2762 -1.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5127 -5.4638 -0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0539 -3.4411 2.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0089 -4.9053 1.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8105 -3.3178 1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 36 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 37 1 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 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 18 19 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 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > ZINC01220255 $$$$ ZINC01254484 -OEChem-08230709463D 53 56 0 1 0 0 0 0 0999 V2000 2.0413 -0.4275 0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3718 1.0703 0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1566 1.3084 1.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3245 2.7735 2.1355 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2298 3.6643 1.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2900 5.0201 1.9123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3023 5.8785 1.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2392 5.3921 0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1709 4.0445 0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1667 3.1808 0.8748 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1085 1.8225 0.5452 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0491 1.2028 0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0382 0.0652 -0.1691 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3588 1.9244 0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6865 0.7133 0.6855 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1320 1.7006 0.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2569 3.0137 0.8672 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4950 3.5860 1.0467 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5510 2.8197 1.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8216 1.1908 1.1630 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.8778 3.1823 1.4371 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6789 3.2815 1.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3389 2.8782 3.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2086 2.5529 4.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2233 2.6443 5.7444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3651 3.0706 6.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4936 3.4013 5.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4805 3.3049 4.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1731 1.4928 -0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6372 -0.6321 -0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9484 -1.0129 0.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3043 -0.6986 1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6510 0.7926 2.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1515 0.8496 1.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1109 5.4195 2.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3627 6.9322 1.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 6.0604 0.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6618 3.6876 -0.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2937 2.5751 1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5734 2.5233 -0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1280 4.1194 1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5537 2.4982 1.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7243 3.1696 0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7944 4.3333 1.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4804 2.7027 2.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3152 2.2238 3.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3415 2.3862 6.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3754 3.1455 7.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3855 3.7347 6.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3621 3.5633 3.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3905 2.5594 -0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1076 0.9328 -0.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5920 1.2870 -1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 11 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 36 1 0 0 0 0 8 9 2 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 38 1 0 0 0 0 10 11 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 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 16 20 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 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 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > ZINC01254484 $$$$ ZINC01254485 -OEChem-08230709463D 53 56 0 1 0 0 0 0 0999 V2000 3.0086 1.8582 1.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6767 1.0811 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6574 1.4043 -1.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5043 2.8010 -1.8253 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1201 3.3709 -1.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8810 4.6406 -2.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6216 5.2023 -2.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4162 4.5012 -1.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1871 3.2406 -1.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0787 2.6741 -1.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3102 1.4046 -0.5699 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3278 0.4989 -0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5749 -0.5875 0.0652 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0787 0.8320 -0.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0711 -0.6857 -0.8900 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6659 -0.1358 -1.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0775 1.0843 -1.6853 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3822 1.2943 -2.0676 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2154 0.2752 -2.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1559 -1.0826 -1.6716 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.5578 0.2607 -2.5060 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5080 3.7489 -1.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8502 2.7359 -3.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0588 2.0037 -4.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3734 1.9479 -5.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4850 2.6163 -5.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2796 3.3439 -5.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9621 3.4039 -3.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7438 -0.4240 0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3036 1.5857 1.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0216 1.6148 1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9371 2.9278 0.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6834 1.2862 -0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5329 0.6699 -2.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6787 5.2046 -2.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4488 6.1916 -2.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4031 4.9356 -1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0094 2.7153 -0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5184 1.5307 -0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0599 1.2861 -1.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0047 1.0877 -2.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0477 -0.5764 -2.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5217 3.3923 -1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3946 4.7501 -1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3209 3.7779 -0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1927 1.4782 -3.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7528 1.3792 -6.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7328 2.5697 -7.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1483 3.8657 -5.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5829 3.9723 -3.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3489 -0.9880 -0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7799 -0.7126 0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1501 -0.6379 1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 11 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 36 1 0 0 0 0 8 9 2 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 38 1 0 0 0 0 10 11 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 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 16 20 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 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 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > ZINC01254485 $$$$ ZINC01282817 -OEChem-08230709463D 49 53 0 1 0 0 0 0 0999 V2000 1.3065 0.6292 11.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6225 1.8087 11.9041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6792 2.9936 11.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 2.9984 9.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1036 1.8188 9.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0476 0.6342 9.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8207 1.8242 7.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9515 2.0953 7.4316 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1178 2.0752 5.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1177 1.8945 4.8026 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5901 1.9339 3.5867 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9264 2.1506 3.6599 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2434 2.2345 5.0149 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7838 2.2644 2.4903 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6811 1.6643 2.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0520 1.7734 1.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7179 1.5721 1.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0534 1.7925 2.3681 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7509 1.5917 -1.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1941 1.0792 -1.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8244 1.5357 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0273 1.7027 0.1552 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1761 3.7065 2.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2017 4.6645 2.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5591 5.9862 1.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8963 6.3537 1.9404 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8718 5.3914 2.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5096 4.0701 2.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2501 7.6542 1.7663 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5029 4.4853 8.9423 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2623 -0.2965 11.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8247 1.8042 12.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 3.9148 11.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8012 -0.2876 9.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1128 0.8658 7.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3890 2.6236 7.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0197 1.8478 2.3043 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 1.0101 1.4625 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7483 2.6817 -1.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2615 1.2144 -2.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7076 1.4443 -1.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1965 -0.0099 -1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1605 4.3787 2.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7979 6.7336 1.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9134 5.6750 2.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2686 3.3205 2.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2904 8.1641 2.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 2 3 2 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 3 34 1 0 0 0 0 4 5 2 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 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 11 18 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 24 1 0 0 0 0 16 22 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 23 2 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 M END > ZINC01282817 $$$$ ZINC01282973 -OEChem-08230709463D 53 57 0 1 0 0 0 0 0999 V2000 -0.7578 3.7211 -9.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4770 4.3073 -9.1734 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1984 3.6298 -8.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7280 2.4272 -7.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4624 1.7399 -6.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6638 2.2524 -6.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1416 3.4488 -6.8381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4104 4.1428 -7.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8761 5.3228 -8.2788 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9493 0.4322 -6.2441 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0038 0.1927 -6.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9479 -0.6637 -6.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7370 -1.1980 -5.5887 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7241 -2.2926 -5.9191 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2189 -2.1226 -7.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0066 -2.1703 -8.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0275 -1.1078 -7.8775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2886 -0.6220 -8.7111 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6751 -0.7790 -4.2812 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5843 -0.0188 -3.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7595 0.5527 -4.8041 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2284 1.2227 -4.0837 N 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 1.1465 0.2858 -2.7013 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 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 1.5718 1.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7194 0.8081 1.8178 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3668 1.2539 2.9548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0127 2.4635 3.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0115 3.2277 2.9546 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3598 2.7796 1.8191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9030 3.7357 1.1084 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2311 4.3615 -10.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5658 2.7399 -10.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4182 3.6146 -8.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2125 2.0271 -8.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2323 1.7149 -5.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 3.8448 -6.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 6.0980 -7.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5708 -2.2361 -5.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2383 -3.2628 -5.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7251 -1.1628 -7.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9074 -2.9301 -7.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3048 -2.0063 -9.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5336 -3.1502 -8.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3743 -1.0089 -3.6494 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 -1.9962 -0.1371 1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1494 0.6570 3.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5184 2.8111 4.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7347 4.1724 3.3989 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 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 37 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 10 12 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 19 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 20 24 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 48 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 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 M END > ZINC01282973 $$$$ ZINC01314871 -OEChem-08230709463D 48 52 0 0 0 0 0 0 0999 V2000 1.8924 -2.2993 -1.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7548 -1.8196 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3198 -0.4207 -0.0128 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1696 0.6710 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5572 0.7780 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1535 2.0205 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3825 3.1728 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0069 3.0872 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3916 1.8379 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 1.4006 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2009 -0.7073 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3908 -0.0393 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4213 1.3606 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2280 2.0815 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7130 2.0709 0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8232 1.3986 0.0547 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0507 2.0736 0.0696 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7909 2.4805 -1.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8672 3.0719 -0.5528 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8527 3.0637 0.7320 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7689 2.4617 1.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3216 2.2060 2.8536 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.4399 2.2884 -2.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2048 2.7089 -3.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5437 2.3469 -4.6702 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4049 1.7218 -4.3002 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7172 1.3413 -4.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3538 1.6988 -2.9006 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9974 2.5960 -6.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6293 -1.6854 -1.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2160 -3.3401 -1.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9297 -2.2141 -1.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7175 -1.9047 0.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0179 -2.4334 0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1671 -0.1132 -0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2307 2.0973 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8615 4.1408 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4083 3.9860 0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1915 -1.7873 0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3168 -0.5951 0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2449 3.1614 0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7355 3.1506 0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5908 3.3874 3.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1508 3.2283 -3.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6129 3.5572 -6.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6207 1.8038 -6.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0867 2.6071 -6.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 34 1 0 0 0 0 2 35 1 0 0 0 0 3 11 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 36 1 0 0 0 0 6 7 1 0 0 0 0 6 37 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 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 40 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 16 1 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 44 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 45 1 0 0 0 0 26 27 1 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 M END > ZINC01314871 $$$$ ZINC01317071 -OEChem-08230709463D 44 47 0 1 0 0 0 0 0999 V2000 -0.0187 1.5258 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0205 -0.3814 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7182 -0.4975 -1.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6341 -1.9585 -1.3255 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2114 -2.6332 -2.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 -4.0454 -2.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4916 -4.8184 -1.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4565 -6.1750 -1.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0580 -6.8000 -2.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6993 -6.0753 -3.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7545 -4.6791 -3.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3718 -3.9190 -4.4906 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4050 -2.6143 -4.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8425 -1.9776 -3.3446 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1109 -1.8031 -5.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9358 -1.3530 -6.7165 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9975 -0.4387 -7.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7107 0.1539 -8.9225 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6346 0.8269 -9.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4597 1.5040 -10.8714 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5113 2.1436 -11.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7772 2.1503 -10.9072 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9842 1.4974 -9.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9370 0.8552 -9.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7367 -0.0745 -7.5934 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6932 -0.4774 1.1597 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0039 1.9031 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5459 1.8868 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5289 1.8773 0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2444 -0.0644 -2.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7648 -0.1951 -1.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1721 -2.4510 -0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0209 -4.3443 -0.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0451 -6.7724 -0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0161 -7.8758 -2.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1621 -6.5740 -4.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5191 -0.8980 -4.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9208 -2.3924 -5.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4867 1.5176 -11.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3508 2.6537 -12.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5926 2.6602 -11.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9639 1.4934 -9.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6114 -0.1800 1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 27 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 33 1 0 0 0 0 6 15 2 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 10 11 2 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 18 26 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 24 2 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 27 44 1 0 0 0 0 M END > ZINC01317071 $$$$ ZINC01331273 -OEChem-08230709463D 49 53 0 0 0 0 0 0 0999 V2000 -3.8159 -6.2506 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6848 -4.8908 -0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6239 -4.4071 -1.0097 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4207 -4.1517 -0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2600 -2.9377 -0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0824 -2.2531 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0422 -2.7599 -0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1958 -3.9692 0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3717 -4.6579 0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1553 -2.0594 -0.0216 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1498 -0.6760 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3581 0.0497 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2842 1.4537 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0900 2.0397 -0.0369 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0105 1.3195 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0064 -0.0015 -0.0108 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3406 2.0278 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5996 1.1646 0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2484 1.8488 -1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5760 1.9003 -0.0785 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3946 0.7607 -0.0881 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6570 -0.2945 -0.0714 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0193 3.2965 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1958 3.7803 1.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4583 3.8320 1.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6203 4.2752 3.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5199 4.6680 3.9242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2574 4.6173 3.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0951 4.1782 2.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5102 4.1210 1.3566 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9844 -6.4592 0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6719 -6.2550 0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9611 -7.0023 -0.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0662 -2.5437 -1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9576 -1.3172 -1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6149 -4.3607 1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4915 -5.5932 0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9943 -2.5408 0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3521 2.9973 0.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4658 0.0845 0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4396 1.5661 0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8573 2.7004 -1.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8835 1.2187 -2.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9685 3.3716 -0.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2723 3.9104 -0.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3183 3.5256 1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6068 4.3150 3.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6472 5.0149 4.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3979 4.9238 3.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 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 34 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 22 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 22 2 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 23 45 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 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 27 28 2 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 M END > ZINC01331273 $$$$ ZINC01355612 -OEChem-08230709463D 45 47 0 0 0 0 0 0 0999 V2000 6.6287 1.3462 -1.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0287 1.4900 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9757 2.9705 0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8974 0.7339 0.9601 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6344 0.9183 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4346 -0.4223 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6492 -0.4919 -0.0265 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3566 1.2198 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5805 1.7107 -0.0283 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1435 1.8983 0.0013 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 1.2086 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3296 1.9443 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6892 0.7495 0.0189 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0644 1.8510 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3754 1.4839 0.0356 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1484 3.6956 0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1197 2.6512 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2306 3.6789 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9949 3.1633 0.0382 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5935 2.7587 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3807 1.6057 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7559 1.7132 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3554 2.9602 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5812 4.1070 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2049 4.0139 0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0098 1.8849 -2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6371 1.7597 -1.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6664 0.2915 -1.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5483 3.0730 1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9842 3.3840 0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3568 3.5092 -0.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9352 -0.3208 0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9059 1.1474 0.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4700 0.8364 1.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1555 -1.2265 -0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1304 2.8682 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3916 2.5653 0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4000 2.5750 -0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4781 4.7301 0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9140 0.6318 0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3660 0.8221 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4325 3.0388 0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0555 5.0773 0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6018 4.9097 0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 25 2 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > ZINC01355612 $$$$ ZINC01436566 -OEChem-08230709463D 46 48 0 0 0 0 0 0 0999 V2000 -7.0298 -4.6005 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2391 -3.0849 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9696 -2.4287 0.0166 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9775 -1.0687 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1822 -0.3828 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1981 1.0019 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0148 1.7117 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7934 1.0329 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7783 -0.3671 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5956 -1.0369 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5271 1.7871 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3943 1.1534 0.0197 N 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 -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 1.2507 1.9659 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9930 2.4033 1.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0547 3.0341 0.5612 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0678 3.0553 -0.6451 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0315 2.4438 -1.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7100 2.2682 -2.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0964 1.0974 -3.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7943 0.9419 -4.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1098 1.9406 -5.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7241 3.1024 -4.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0256 3.2711 -3.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6743 2.2069 2.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8489 1.9242 0.0540 Br 0 0 0 0 0 0 0 0 0 0 0 0 -6.4669 -4.8949 0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9981 -5.1010 0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4753 -4.8852 -0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7936 -2.8001 0.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8020 -2.7904 -0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1127 -0.9309 0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0326 2.7915 0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2471 -1.2392 0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5418 2.8670 0.0344 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 0.8540 0.3150 -2.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3148 0.0369 -4.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8754 1.8129 -6.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9685 3.8787 -5.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 4.1787 -3.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1233 1.2766 2.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0756 3.0414 3.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5934 2.1606 2.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 28 1 0 0 0 0 7 8 2 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 36 1 0 0 0 0 11 12 2 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 14 15 2 0 0 0 0 14 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 27 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 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 24 25 2 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > ZINC01436566 $$$$ ZINC01473665 -OEChem-08230709463D 46 48 0 0 0 0 0 0 0999 V2000 -4.4661 4.8650 -7.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2349 3.5612 -6.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7639 3.1564 -6.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1148 2.4585 -7.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5896 3.7619 -5.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8756 4.1339 -4.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2068 4.3197 -3.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2410 4.1316 -2.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9440 3.7615 -2.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6275 3.5738 -4.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5885 4.3293 -1.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6569 4.9355 -0.5520 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6415 4.9274 0.7329 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5652 4.3103 1.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8534 3.9130 0.0699 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6349 3.2218 0.0545 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5153 3.8798 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2346 3.1534 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0279 3.8587 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1678 3.1755 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1795 1.7852 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 -1.2206 1.7509 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3882 1.0580 0.0187 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3629 1.1189 -0.0145 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1203 4.0481 2.8533 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8393 5.6506 -6.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2096 4.7198 -8.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5141 5.1534 -7.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5992 2.2276 -6.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5074 3.0113 -7.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1371 3.9421 -6.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1628 2.7469 -7.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8583 2.3133 -8.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9501 1.5297 -6.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6219 4.2787 -5.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2109 4.6104 -3.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1909 3.6187 -2.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6256 3.2835 -4.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5236 4.9597 0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0331 4.9387 0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0996 3.7215 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 -2.7224 0.8522 0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6972 0.9307 -0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3734 5.2195 3.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 37 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 11 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 26 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > ZINC01473665 $$$$ ZINC01473752 -OEChem-08230709463D 47 49 0 0 0 0 0 0 0999 V2000 0.5684 -0.0394 0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0006 0.0631 -0.8931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1369 1.4739 -1.2632 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9717 2.1702 -1.9208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8378 2.0239 -3.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3247 2.1522 -0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3789 1.4865 -0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5549 2.1499 -0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6928 3.4963 -0.4576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6299 4.1659 -1.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4504 3.4915 -1.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7564 5.4735 -1.4255 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9488 4.2089 -0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0591 3.5457 -0.0525 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0425 2.1448 -0.0603 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2192 1.3039 1.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1276 0.0739 0.5634 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9092 0.0868 -0.7028 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8534 1.3259 -1.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5811 1.8363 -2.8041 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.4647 1.7088 2.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2251 3.0240 2.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4606 3.3963 4.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9236 2.4670 5.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1586 1.1606 4.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9319 0.7761 3.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5455 0.4425 0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1064 0.4554 1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6708 -1.0890 0.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9764 -0.4188 -0.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6755 -0.4316 -1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9466 3.2267 -1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9172 1.7358 -1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1077 2.4582 -3.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6626 2.5419 -3.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8629 0.9673 -3.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2737 0.4464 -0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3704 1.6306 0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 4.0052 -1.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5507 6.0899 -0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9471 5.2833 -0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1738 1.9222 -2.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8595 3.7493 2.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2792 4.4145 4.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1027 2.7627 6.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5200 0.4401 5.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1157 -0.2439 3.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 37 1 0 0 0 0 8 9 1 0 0 0 0 8 38 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 39 1 0 0 0 0 12 40 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 15 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 42 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 24 25 2 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > ZINC01473752 $$$$ ZINC01478087 -OEChem-08230709463D 46 48 0 0 0 0 0 0 0999 V2000 -4.3571 -4.6136 1.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5777 -3.4876 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8238 -2.6894 0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7700 -4.0860 -1.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3783 -2.5752 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1312 -3.0792 -0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0291 -2.2496 -0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1741 -0.8987 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4343 -0.3980 0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5290 -1.2375 0.3379 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 1.2631 -0.3720 -0.0120 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0236 0.6638 -0.0137 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2964 1.7593 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 1.3736 0.0096 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1439 2.2055 0.0197 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6605 2.5847 1.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8464 3.4599 1.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4125 3.8871 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5256 4.7006 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0790 5.1068 1.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5161 4.6899 2.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4040 3.8693 2.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0613 5.0902 3.5573 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1726 5.9138 1.1792 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8999 3.4148 0.0028 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2201 -4.1873 2.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2247 -5.2735 1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4694 -5.1823 0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9809 -1.8871 -0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6913 -3.3492 0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6868 -2.2630 1.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8823 -4.6546 -1.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6376 -4.7458 -1.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9272 -3.2837 -2.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0204 -4.1244 -0.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0562 -2.6443 -0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5525 0.6451 0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5050 -0.8506 0.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2214 2.2590 2.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9812 3.5760 -0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9651 5.0261 -0.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9672 3.5449 3.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6945 5.9168 3.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9645 6.8582 1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9972 3.6368 1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 37 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 11 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 26 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > ZINC01478087 $$$$ ZINC01478092 -OEChem-08230709463D 47 49 0 0 0 0 0 0 0999 V2000 4.0828 -5.2253 2.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4512 -4.8886 0.8413 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1236 -5.6355 0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3981 -5.3118 -0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2041 -3.4043 0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2651 -2.5225 0.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0457 -1.1626 0.7868 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7499 -0.6769 0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6833 -1.5717 0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9170 -2.9294 0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5074 0.7792 0.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3350 1.7296 0.8908 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8024 2.8802 0.6813 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6037 2.7348 0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3716 1.3938 0.0490 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2195 0.7732 -0.4513 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9916 1.1060 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1356 2.3775 1.1751 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0892 0.4377 -0.3686 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3553 0.8404 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5648 1.1429 1.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8147 1.5452 1.8367 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8595 1.6370 0.9354 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6556 1.3310 -0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4069 0.9331 -0.8332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5002 4.0289 -0.2989 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4082 -4.9237 2.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2616 -6.2988 2.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0287 -4.6932 2.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6736 -5.3956 -0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3024 -6.7090 0.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 -5.3339 1.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3440 -4.7797 -0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5769 -6.3854 -0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9482 -5.0720 -1.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2673 -2.8996 1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8748 -0.4752 0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6777 -1.2022 0.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0931 -3.6230 0.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2930 0.1070 -1.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0013 -0.3225 -0.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7503 1.0671 2.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9773 1.7845 2.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8370 1.9479 1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4737 1.4037 -1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2483 0.6940 -1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1379 4.2583 0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 37 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 11 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 26 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 24 2 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > ZINC01478092 $$$$ ZINC01479029 -OEChem-08230709463D 46 49 0 0 0 0 0 0 0999 V2000 -6.8092 -3.8867 0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7187 -2.8145 0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4608 -3.3989 0.0242 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3794 -2.5762 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1272 -3.0808 -0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0275 -2.2496 -0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1739 -0.8987 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4337 -0.3967 0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5293 -1.2333 0.3389 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 1.2634 -0.3719 -0.0120 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0237 0.6640 -0.0137 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2968 1.7591 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 1.3733 0.0096 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1438 2.2052 0.0197 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6612 2.5851 1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8433 3.4575 1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4416 3.8893 2.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9135 3.4892 3.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5015 3.9137 4.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6217 4.7408 4.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1542 5.1572 3.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5772 4.7345 2.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1102 5.1296 1.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5449 4.7149 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4227 3.8872 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8912 3.4969 -1.2195 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9003 3.4145 0.0017 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.5707 -4.6791 1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7687 -3.4409 0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8650 -4.3038 -0.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6629 -2.3974 1.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9572 -2.0220 -0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0148 -4.1258 -0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0540 -2.6428 -0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5505 0.6466 0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5048 -0.8449 0.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2220 2.2593 2.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0455 2.8477 3.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0931 3.6047 5.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0696 5.0637 5.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0235 5.7980 3.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9795 5.7700 1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9766 5.0347 -0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2618 2.6730 -1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9972 3.6376 1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 38 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 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 22 2 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > ZINC01479029 $$$$ ZINC01479111 -OEChem-08230709463D 47 50 0 0 0 0 0 0 0999 V2000 -4.3346 -4.8386 -0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4905 -3.4215 0.0255 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8123 -2.8914 0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3796 -2.5765 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1256 -3.0813 -0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0269 -2.2497 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1738 -0.8986 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4335 -0.3962 0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5291 -1.2319 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2635 -0.3718 -0.0120 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0237 0.6641 -0.0137 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2970 1.7591 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 1.3734 0.0096 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1438 2.2053 0.0197 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6612 2.5852 1.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8433 3.4576 1.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4417 3.8894 2.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9131 3.4900 3.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5010 3.9148 4.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6211 4.7419 4.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1549 5.1565 3.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5778 4.7339 2.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1105 5.1294 1.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5448 4.7150 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4227 3.8874 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8910 3.4971 -1.2196 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9005 3.4145 0.0022 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6449 -5.3058 0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3036 -5.3345 -0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9395 -4.9298 -1.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3102 -2.5428 -0.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4094 -3.6765 0.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7008 -2.0603 1.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0127 -4.1263 -0.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0533 -2.6424 -0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5496 0.6472 0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5043 -0.8430 0.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2221 2.2594 2.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0448 2.8488 3.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0924 3.6061 5.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0685 5.0656 5.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0240 5.7976 3.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9797 5.7697 1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9763 5.0351 -0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2616 2.6732 -1.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9977 3.6371 1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 36 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 17 26 2 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > ZINC01479111 $$$$ ZINC01483344 -OEChem-08230709463D 48 50 0 0 0 0 0 0 0999 V2000 -0.2007 0.6781 2.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7253 1.4461 1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0153 0.9499 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7541 1.5116 -1.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0682 0.9533 -1.2511 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8002 0.9955 -0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2116 1.2225 1.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9898 1.2520 2.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3703 1.0581 2.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9603 0.8330 0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1781 0.8025 -0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2010 1.0902 3.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6849 1.2860 4.4796 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5326 0.9022 3.3095 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2250 0.8418 4.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6499 -0.3864 4.9671 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3483 -0.4530 6.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6382 0.7185 6.8575 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2134 1.9524 6.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5109 2.0089 5.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3896 0.6529 8.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7832 -0.4941 8.5866 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.4973 -0.5565 9.7904 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.9060 -1.7477 10.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7786 -1.8238 11.7415 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.6279 -2.8788 9.5926 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4499 2.9397 1.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8724 0.8424 2.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7059 1.0311 3.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3947 -0.3864 2.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0345 -0.1396 -0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0171 1.2993 -0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8180 2.5970 -1.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2199 1.2383 -2.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5299 1.4256 3.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0273 0.6839 0.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6341 0.6283 -1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4292 -1.2910 4.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6750 -1.4088 6.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4356 2.8604 6.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1819 2.9620 4.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6125 1.5593 8.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6975 0.2576 10.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1335 -2.8357 8.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9221 -3.7361 9.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8216 3.4878 0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9552 3.2937 2.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6235 3.1017 1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 35 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 36 1 0 0 0 0 11 37 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 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > ZINC01483344 $$$$ ZINC01491092 -OEChem-08230709463D 46 49 0 0 0 0 0 0 0999 V2000 -2.4693 1.9876 3.5275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9726 2.7008 4.5754 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3894 2.5853 5.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2885 1.7279 6.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7910 1.0024 4.9524 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3823 1.1316 3.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8835 0.4031 2.6240 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7199 -0.0235 1.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9158 0.1417 1.7735 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1692 -0.7059 0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3209 -1.0870 -0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1806 -2.1927 0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5866 -3.1012 -1.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3085 -3.1121 -1.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7665 -1.6716 -1.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9369 1.8203 7.3528 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1859 1.3243 7.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7952 2.7183 7.9952 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6658 3.1927 7.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6780 4.1138 7.4266 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9004 4.5257 8.7437 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5847 3.6856 9.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8191 4.1393 11.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3642 5.3984 11.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6567 6.1675 10.2494 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4445 5.7755 9.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6678 5.9730 12.8905 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9186 2.0826 2.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8167 3.3578 4.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0526 0.3415 5.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0644 0.2050 2.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6291 -1.6050 0.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4906 -0.0288 -0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9349 -0.2116 -0.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5950 -2.7547 0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0645 -1.7624 0.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4254 -2.6705 -1.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8257 -4.1064 -0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5560 -3.3527 -2.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5821 -3.8225 -1.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1120 -1.0803 -2.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6769 -1.6837 -1.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2263 4.4674 6.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1641 2.7061 9.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5836 3.5164 11.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6967 6.4330 8.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 29 1 0 0 0 0 3 19 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 15 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 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 20 43 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 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 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 26 46 1 0 0 0 0 M END > ZINC01491092 $$$$ ZINC01492009 -OEChem-08230709463D 46 48 0 0 0 0 0 0 0999 V2000 2.1698 4.7646 2.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7867 4.3842 2.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3039 4.8385 3.9882 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9738 4.4656 4.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6900 3.6922 3.5760 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1988 3.2750 2.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0205 3.6088 2.0217 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9757 2.4666 1.6068 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5555 2.2368 0.0216 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3063 3.5252 -0.5234 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5194 1.3499 -0.5295 O 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 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3998 0.0311 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2064 -0.6798 -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 3.6196 -0.6491 -0.0366 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8773 0.1022 -0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0371 -0.8599 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5850 -1.3040 1.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6471 -2.1906 1.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1667 -2.6252 -0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6231 -2.1777 -1.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5579 -1.2948 -1.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8755 -0.7324 -2.7608 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9367 -0.7532 2.6418 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5403 4.9362 5.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8871 4.0231 2.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 4.8030 1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4313 5.7429 2.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9102 5.4689 4.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7662 2.0348 1.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1513 3.1692 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3034 1.9757 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2204 -1.7597 -0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9261 -0.5561 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6341 -1.6190 -0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9170 0.7347 -0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9344 0.7246 0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0723 -2.5406 2.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9982 -3.3144 -0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0295 -2.5176 -2.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2938 4.2162 6.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1135 5.9067 5.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6235 5.0260 5.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 28 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 9 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 34 1 0 0 0 0 14 15 1 0 0 0 0 14 35 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 36 1 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 27 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 24 2 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > ZINC01492009 $$$$ ZINC01513965 -OEChem-08230709463D 50 53 0 0 0 0 0 0 0999 V2000 -1.2793 1.1568 -1.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4831 0.6965 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1023 1.1958 1.2841 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5155 0.8753 2.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6369 0.0940 2.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2443 -0.2409 3.6628 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7235 0.1962 4.9044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4477 0.9882 4.8473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0544 1.3276 3.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7656 1.3186 6.5637 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6273 0.4164 7.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2038 -0.0478 6.1404 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0287 0.2376 8.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1629 -0.5114 8.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5338 -0.6746 10.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7784 -0.0939 11.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6550 0.6484 10.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2762 0.8236 9.6624 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8261 1.5590 9.3621 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6711 -1.4249 10.5981 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7665 -0.8419 11.6947 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0297 -0.4934 12.8587 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8440 -1.7679 11.7240 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4115 0.6607 11.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4744 0.6291 10.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9776 1.8076 9.6367 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4240 3.0184 10.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3641 3.0503 10.8958 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8582 1.8715 11.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9756 4.3035 9.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2996 2.2461 -1.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8070 0.7759 -2.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2985 0.7761 -1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4627 -0.3928 0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5362 1.0772 0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0581 -0.2547 1.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1368 -0.8487 3.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9451 1.9384 3.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7499 -0.9630 8.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0716 -0.2235 12.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0728 1.0972 11.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6440 1.0445 9.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8177 -2.2865 10.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9096 -0.3166 9.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8055 1.7827 8.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9316 3.9962 11.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0303 1.8964 12.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7680 4.6736 10.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3788 4.1213 8.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1791 5.0451 9.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 34 1 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 36 1 0 0 0 0 6 7 1 0 0 0 0 6 37 1 0 0 0 0 7 12 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 38 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 39 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 21 22 2 0 0 0 0 21 23 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 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > ZINC01513965 $$$$ ZINC01515797 -OEChem-08230709463D 48 51 0 0 0 0 0 0 0999 V2000 -7.8604 -2.2230 4.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1215 -2.3636 3.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9368 -1.9618 2.4384 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0013 -2.0270 1.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0207 -2.4094 0.5506 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8438 -1.6372 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7747 -1.6550 -1.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4912 -1.2050 -1.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8408 -0.9355 -0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6570 -1.2021 0.7562 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4272 -0.4251 -0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4353 1.0398 -0.1641 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2362 1.7434 -0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0446 1.0642 0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1438 1.7620 0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1558 3.1441 0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0213 3.8352 -0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2292 3.1412 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4928 3.8748 -0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2405 3.6943 -1.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8238 2.9440 -2.5260 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3988 4.3664 -1.8410 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9617 2.5362 -2.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8456 5.2111 -0.8423 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0352 5.9149 -1.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4688 6.7632 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7326 6.9142 1.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5662 6.2298 1.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0990 5.3637 0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9478 4.6894 0.5185 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3242 3.8166 0.2004 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.0225 -2.8596 4.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6229 -1.1848 4.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7498 -2.5247 5.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9594 -1.7270 2.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3589 -3.4018 2.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5566 -1.9570 -1.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0972 -1.0945 -2.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8420 -0.7880 -1.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9841 -0.7830 0.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2753 1.5201 -0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0462 -0.0118 0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0692 1.2286 0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0078 4.9113 -0.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6154 5.8001 -1.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3903 7.3120 -0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0872 7.5792 1.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0019 6.3550 2.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 3 1 0 0 0 0 2 35 1 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 10 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 37 1 0 0 0 0 8 9 2 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 16 17 2 0 0 0 0 16 31 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 30 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 24 29 1 0 0 0 0 25 26 2 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 27 28 2 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 29 30 2 0 0 0 0 M END > ZINC01515797 $$$$ ZINC01786885 -OEChem-08230709463D 49 52 0 0 0 0 0 0 0999 V2000 6.5095 -1.0841 -4.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5210 -0.6773 -3.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4758 -0.9594 -2.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3692 -1.6692 -2.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3573 -2.0825 -4.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4525 -1.7743 -4.9138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3049 -2.7607 -4.5714 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2888 -3.0379 -3.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3004 -2.6242 -2.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3253 -1.9530 -1.9443 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2233 -2.9225 -1.6062 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2316 -2.4409 -0.0218 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4873 -2.8333 0.5154 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 -2.8663 0.5385 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6791 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3780 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1718 2.0856 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3786 1.4097 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3964 0.0277 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1469 3.9764 0.0125 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.2004 -3.7392 -4.2780 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1837 -4.1696 -5.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6637 -3.0295 -6.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6462 -3.4789 -8.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2696 -4.6955 -8.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2505 -5.8357 -7.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2679 -5.3862 -5.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3501 -0.8489 -5.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3703 -0.1308 -2.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4980 -0.6378 -1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4565 -2.0831 -5.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4651 -3.4133 -1.9599 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 1.9053 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3068 1.9618 -0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3386 -0.5001 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4502 -3.9448 -3.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1942 -4.4353 -5.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3468 -2.7637 -6.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3161 -2.1627 -6.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6567 -3.7447 -8.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2757 -2.6667 -8.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2820 -5.0157 -9.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2800 -4.4298 -7.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2610 -6.1014 -7.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4019 -6.7024 -7.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6384 -6.1985 -5.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7426 -5.1205 -5.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 2 3 2 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 31 1 0 0 0 0 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 28 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > ZINC01786885 $$$$ ZINC01912835 -OEChem-08230709463D 47 50 0 0 0 0 0 0 0999 V2000 4.6767 1.5322 0.8551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6674 2.1940 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3749 1.4195 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3141 1.8718 0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1283 1.1647 0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 -0.0027 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0678 -0.4548 -0.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2520 0.2575 -0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7058 -0.3569 -1.8429 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.1977 -0.7207 0.0092 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1805 -2.1018 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3875 -2.8318 -0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6448 -2.2191 -0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7655 -2.9898 -0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6770 -4.3754 -0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4675 -5.0043 -0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2961 -4.2430 -0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0116 -4.8183 -0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0386 -4.0365 -0.2201 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0356 -2.7618 -0.1185 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8439 -6.3115 -0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8358 -6.9243 0.9417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3566 -6.9828 1.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3461 -7.5404 2.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8594 -8.0438 3.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8831 -8.5454 4.5519 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9886 -7.9727 2.7091 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8424 -8.3357 3.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9810 -7.4137 1.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2773 1.5243 1.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8602 0.5085 0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6115 2.0924 0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 2.2019 -1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4839 3.2177 0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4131 2.7794 1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6997 1.5189 1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9737 -1.3642 -1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0417 -0.2522 0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7276 -1.1457 -0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7371 -2.5182 -0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5811 -4.9610 -0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4129 -6.0795 -0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6701 -6.7262 -1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0978 -6.5335 -0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2735 -6.5909 1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2545 -7.5942 3.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8977 -7.3622 0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 35 1 0 0 0 0 5 6 1 0 0 0 0 5 36 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 37 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 11 20 2 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 15 16 2 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 29 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 47 1 0 0 0 0 M END > ZINC01912835 $$$$ ZINC01912835 -OEChem-08230709463D 47 50 0 0 0 0 0 0 0999 V2000 4.6767 1.5322 0.8551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6674 2.1940 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3749 1.4195 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3141 1.8718 0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1283 1.1647 0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 -0.0027 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0678 -0.4548 -0.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2520 0.2575 -0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7058 -0.3569 -1.8429 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.1977 -0.7207 0.0092 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1805 -2.1018 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3875 -2.8318 -0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6448 -2.2191 -0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7655 -2.9898 -0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6770 -4.3754 -0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4675 -5.0043 -0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2961 -4.2430 -0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0116 -4.8183 -0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0386 -4.0365 -0.2201 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0356 -2.7618 -0.1185 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8439 -6.3115 -0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8358 -6.9243 0.9417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3566 -6.9828 1.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3461 -7.5404 2.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8571 -8.0538 3.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8797 -8.5602 4.5453 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9864 -7.9826 2.7047 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0369 -8.5304 4.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9799 -7.4186 1.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2773 1.5243 1.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8602 0.5085 0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6115 2.0924 0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 2.2019 -1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4839 3.2177 0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4131 2.7794 1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6997 1.5189 1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9737 -1.3642 -1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0417 -0.2522 0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7276 -1.1457 -0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7371 -2.5182 -0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5811 -4.9610 -0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4129 -6.0795 -0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6701 -6.7262 -1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0978 -6.5335 -0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2734 -6.5906 1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2546 -7.5946 3.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8973 -7.3639 0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 35 1 0 0 0 0 5 6 1 0 0 0 0 5 36 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 37 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 11 20 2 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 15 16 2 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 23 2 0 0 0 0 22 29 1 0 0 0 0 23 45 1 0 0 0 0 23 24 1 0 0 0 0 24 46 1 0 0 0 0 24 25 2 0 0 0 0 25 27 1 0 0 0 0 25 26 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 29 47 1 0 0 0 0 M END > ZINC01912835 $$$$ ZINC01912835 -OEChem-08230709463D 47 50 0 0 0 0 0 0 0999 V2000 4.6767 1.5322 0.8551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6674 2.1940 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3749 1.4195 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3141 1.8718 0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1283 1.1647 0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 -0.0027 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0678 -0.4548 -0.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2520 0.2575 -0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7058 -0.3569 -1.8429 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.1977 -0.7207 0.0092 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1805 -2.1018 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3875 -2.8318 -0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6448 -2.2191 -0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7655 -2.9898 -0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6770 -4.3754 -0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4675 -5.0043 -0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2961 -4.2430 -0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0116 -4.8183 -0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0386 -4.0365 -0.2201 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0356 -2.7618 -0.1185 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8439 -6.3115 -0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8358 -6.9243 0.9417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3566 -6.9828 1.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3461 -7.5404 2.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8571 -8.0538 3.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8797 -8.5602 4.5453 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9864 -7.9826 2.7047 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0369 -8.5304 4.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9799 -7.4186 1.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2773 1.5243 1.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8602 0.5085 0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6115 2.0924 0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 2.2019 -1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4839 3.2177 0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4131 2.7794 1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6997 1.5189 1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9737 -1.3642 -1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0417 -0.2522 0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7276 -1.1457 -0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7371 -2.5182 -0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5811 -4.9610 -0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4129 -6.0795 -0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6701 -6.7262 -1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0978 -6.5335 -0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2734 -6.5906 1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2546 -7.5946 3.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8973 -7.3639 0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 35 1 0 0 0 0 5 6 1 0 0 0 0 5 36 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 37 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 11 20 2 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 15 16 2 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 23 2 0 0 0 0 22 29 1 0 0 0 0 23 45 1 0 0 0 0 23 24 1 0 0 0 0 24 46 1 0 0 0 0 24 25 2 0 0 0 0 25 27 1 0 0 0 0 25 26 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 29 47 1 0 0 0 0 M END > ZINC01912835 $$$$ ZINC02063633 -OEChem-08230709463D 48 51 0 0 0 0 0 0 0999 V2000 -6.5527 2.8072 1.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1198 3.0939 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8588 3.8397 0.0994 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8743 5.3043 0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8857 5.8412 -1.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6463 3.1568 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6370 1.7612 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4567 1.0803 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2410 1.7829 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0121 1.0774 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1680 1.7970 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1039 3.2618 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1312 3.9145 0.0569 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0860 3.8849 0.0787 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2446 3.1899 0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4552 3.8671 0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4698 1.1033 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7440 -0.1959 -0.0270 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9295 -0.6259 -0.0477 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9733 0.1941 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1302 1.7733 -0.0105 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0910 -0.0623 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7672 -1.4149 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0058 -1.7769 -0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4362 -3.0856 -0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6367 -4.0370 0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4016 -3.6807 0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9673 -2.3701 0.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6228 -4.6125 1.3223 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.7848 2.2167 2.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6909 3.7484 2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4909 2.2523 1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8877 3.6844 -0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9816 2.1527 -0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7659 5.6485 0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9860 5.6674 0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9940 5.4970 -1.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7739 5.4782 -1.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8971 6.9310 -1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5704 1.2179 0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4563 0.0005 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0023 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4701 4.9468 0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9758 0.6286 -0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6313 -1.0350 -0.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3988 -3.3665 -0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9762 -5.0597 0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0062 -2.0909 1.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 6 16 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 9 15 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 42 1 0 0 0 0 11 12 1 0 0 0 0 11 17 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 43 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 22 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 26 27 2 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 48 1 0 0 0 0 M END > ZINC02063633 $$$$ ZINC02088747 -OEChem-08230709463D 54 58 0 0 0 0 0 0 0999 V2000 -4.5246 3.2754 -2.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1287 2.7339 -2.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6532 1.7655 -3.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3747 1.2668 -3.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5662 1.7391 -2.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0487 2.7080 -1.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3264 3.2063 -1.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7288 1.2359 -1.9395 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2967 1.2128 -0.7174 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6921 1.6516 0.2426 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6485 0.6564 -0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0972 -0.4052 -1.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3999 -0.9080 -1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9727 -1.8491 -1.9459 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2390 -2.3014 -1.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9668 -1.8449 -0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4076 -0.9353 0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1200 -0.4717 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5456 0.3795 0.9382 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5819 1.2076 0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4819 2.4579 0.8658 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6411 3.3074 0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6350 3.7128 -1.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6034 4.6465 -1.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7394 5.0511 -0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2567 4.2085 0.9162 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4042 6.0061 -0.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2341 6.7544 -2.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0738 5.7353 -3.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4787 5.1653 -2.9425 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6088 3.2218 -2.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3812 2.8324 -2.7618 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2311 -2.2933 -0.4170 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2222 2.6725 -2.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5592 4.3078 -2.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8020 3.2376 -3.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2825 1.3984 -4.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0037 0.5107 -3.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4241 3.0741 -0.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7007 3.9626 -0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2198 0.9073 -2.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4705 -0.8358 -2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4114 -2.2150 -2.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6814 -3.0183 -2.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9748 -0.5896 1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3445 5.4547 -0.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4021 6.7186 0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1547 7.2859 -2.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5895 7.4637 -1.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6548 4.9257 -3.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0163 6.2243 -4.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6430 4.3470 -3.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2179 5.9477 -3.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9125 -1.7563 -0.8440 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 39 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 20 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 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 33 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 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 23 31 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 27 28 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 32 3 0 0 0 0 33 54 1 0 0 0 0 M END > ZINC02088747 $$$$ ZINC02181068 -OEChem-08230709463D 52 56 0 0 0 0 0 0 0999 V2000 0.0396 -2.7725 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1692 -2.0999 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1942 -0.7202 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2172 -0.6874 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2297 -2.0673 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 1.4781 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2367 2.1584 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 3.5291 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0556 4.2466 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1656 3.5621 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1817 2.1913 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0755 5.7164 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9664 6.3371 0.0246 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3907 6.4521 0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0841 8.2359 0.0531 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7424 8.8313 0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7415 7.9720 0.0772 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0005 8.3933 0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3317 9.7586 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7625 10.0693 0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6154 9.0251 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5811 7.5856 0.1035 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.1129 9.0763 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5454 10.4986 0.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7468 11.4988 -0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2849 11.5033 0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2272 10.6683 0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4181 11.8723 0.1029 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9747 10.1761 0.0859 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9157 11.0390 0.0851 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0543 -3.8524 -0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0952 -2.6558 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.1962 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1469 -0.1378 -0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1704 -2.5977 -0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1638 1.6045 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2009 4.0551 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0942 4.1135 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1235 1.6628 -0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9195 6.2072 -0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9501 6.1768 0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4988 8.8301 -0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4969 8.3655 0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3453 10.6685 1.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6103 10.6246 0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1677 12.4962 -0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8025 11.2131 -1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2134 11.9109 1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6946 12.1121 -0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0404 10.5372 0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9741 11.6824 -0.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 2 3 2 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 3 34 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 35 1 0 0 0 0 6 36 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 38 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 17 30 1 0 0 0 0 17 18 2 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 20 28 1 0 0 0 0 21 27 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 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 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > ZINC02181068 $$$$ ZINC02203205 -OEChem-08230709463D 45 48 0 0 0 0 0 0 0999 V2000 -2.6506 6.0703 -0.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 6.2125 -1.8545 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1968 6.0732 -1.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9391 6.2024 -2.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0563 6.0739 -1.6784 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7821 6.4676 -3.4565 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4631 6.6116 -3.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5724 6.4856 -3.1828 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4861 6.5947 -3.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3229 6.8629 -5.2719 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9753 6.8856 -5.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6877 6.6491 -4.5110 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4912 7.1218 -6.8610 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 7.3734 -7.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3890 7.5970 -9.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7905 8.8747 -9.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5327 9.0788 -10.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8647 8.0076 -11.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4592 6.7313 -11.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7211 6.5253 -10.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2115 4.9224 -9.6182 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3680 10.2212 -8.5734 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0354 5.7756 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1584 7.0651 0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9263 7.6965 1.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7486 8.8796 2.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5138 9.4312 2.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5978 8.8025 1.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4208 7.6167 1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8622 7.0225 -0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5038 5.7774 -1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4680 5.3080 -0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4507 7.1197 -7.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0712 6.5136 -8.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0160 8.2586 -7.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8492 10.0759 -11.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4408 8.1679 -12.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7189 5.8947 -11.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8333 5.1340 0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9277 5.2693 0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9127 7.2658 1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5961 9.3731 2.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6526 10.3556 2.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5834 9.2357 1.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2683 7.1235 0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 8 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 23 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 12 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 41 1 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 27 28 2 0 0 0 0 27 43 1 0 0 0 0 28 29 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 M END > ZINC02203205 $$$$ ZINC02205728 -OEChem-08230709463D 45 48 0 0 0 0 0 0 0999 V2000 5.2622 5.9806 -0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5668 4.6513 -0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2759 3.5039 -0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6158 2.2639 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2440 1.2233 -0.1836 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2896 2.2368 0.1221 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5826 3.3957 0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2227 4.6060 0.0844 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7003 5.4559 0.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3217 3.0776 0.4278 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1942 1.7482 0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3702 1.1933 0.2968 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0018 1.0601 0.6941 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2481 1.8010 0.8813 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3822 0.8296 1.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2269 0.5239 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2646 -0.3704 0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4641 -0.9522 1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6236 -0.6434 2.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5817 0.2481 2.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5256 0.6370 3.6453 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7616 3.5489 -0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0272 3.4398 -1.9627 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1097 2.1959 -2.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3486 2.0959 -3.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5150 3.2395 -4.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4382 4.4832 -4.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1941 4.5833 -2.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3453 6.2352 -1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6860 6.7494 0.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2583 5.9186 0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0015 0.0904 0.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1609 2.4456 1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4449 2.4103 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0740 0.9812 -0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9222 -0.6115 -0.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2774 -1.6480 1.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7800 -1.0974 3.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1639 4.4908 -0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2418 2.7185 0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9838 1.3024 -1.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4090 1.1242 -4.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7053 3.1613 -5.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5685 5.3766 -4.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1341 5.5550 -2.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 8 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 12 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 27 2 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 M END > ZINC02205728 $$$$ ZINC02207647 -OEChem-08230709463D 49 52 0 0 0 0 0 0 0999 V2000 4.4826 0.3381 -4.9066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7210 0.7993 -3.6908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8584 1.8756 -3.7827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1597 2.2986 -2.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3230 1.6448 -1.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1892 0.5715 -1.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8845 0.1457 -2.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4324 2.1839 -0.0389 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1066 3.5497 -0.2577 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1730 1.7493 1.0933 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 1.3536 -0.0146 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 -0.0221 0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2286 -0.7277 0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2436 -2.0342 0.3439 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0891 -2.7004 0.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0790 -4.0935 0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1066 -4.7476 0.8178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3135 -4.0537 0.7977 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3405 -2.7022 0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1377 -1.9951 0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1392 -0.6648 0.2998 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4228 -0.0385 0.0250 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6271 -0.7405 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6594 -1.9846 -0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8500 -2.6782 -0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0118 -2.1319 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9847 -0.8907 0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7951 -0.1936 0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4456 -0.2089 0.9874 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.3101 -2.8895 -0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4358 0.8642 -4.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6630 -0.7346 -4.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8999 0.5512 -5.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7306 2.3862 -4.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4861 3.1397 -2.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3200 0.0634 -0.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5582 -0.6954 -2.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8383 1.8290 -0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0077 -4.6444 0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1104 -5.8191 0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2407 -4.5942 0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2839 -2.1766 0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4218 0.9307 -0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7535 -2.4104 -1.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8746 -3.6468 -1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7741 0.7752 0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8115 -2.6224 -1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1076 -3.9605 -0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9503 -2.6337 0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 36 1 0 0 0 0 7 37 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 38 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 39 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 27 2 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 M END > ZINC02207647 $$$$ ZINC02222971 -OEChem-08230709463D 49 52 0 0 0 0 0 0 0999 V2000 -3.1726 1.3145 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7829 1.8956 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6849 1.0576 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5894 1.5906 -0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7664 2.9617 -0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3309 3.7992 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6056 3.2660 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1053 5.5465 0.0132 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2616 6.0963 0.6296 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2059 5.7795 0.5090 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1156 6.0648 -1.5596 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2672 5.9425 -2.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2713 6.3870 -3.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3581 6.2762 -4.4018 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4680 5.7390 -3.8739 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6390 5.6096 -4.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7534 5.0603 -4.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7492 4.6229 -2.7574 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6307 4.7332 -1.9877 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4639 5.2948 -2.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3486 5.4088 -1.7936 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1230 6.9423 -4.2126 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0848 7.2750 -5.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7839 6.5088 -6.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7480 6.8423 -7.8333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0095 7.9321 -8.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6923 8.6947 -7.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6565 8.3687 -5.9968 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6180 10.0619 -7.8760 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0315 8.2898 -9.7202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4652 1.1531 1.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8711 2.0060 -0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1866 0.3641 -0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8233 -0.0134 -0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4468 0.9362 -0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7622 3.3782 -0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4631 3.9205 0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6839 6.4539 -1.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6560 5.9441 -5.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6523 4.9624 -4.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6450 4.1908 -2.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6414 4.3895 -0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6533 7.0996 -3.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3576 5.6550 -6.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2943 6.2491 -8.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2045 8.9637 -5.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8623 7.7707 -10.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9039 7.9913 -10.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1656 9.3662 -9.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 5 6 2 0 0 0 0 5 36 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 37 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 38 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 39 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 27 2 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 M END > ZINC02222971 $$$$ ZINC02223454 -OEChem-08230709463D 47 50 0 0 0 0 0 0 0999 V2000 0.5279 -15.6742 -5.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1849 -15.6684 -4.0149 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0939 -14.5309 -3.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3851 -13.4428 -3.7698 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2857 -12.2881 -3.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9072 -12.2069 -1.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6203 -13.3021 -1.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7120 -14.4585 -2.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4056 -15.5261 -1.5530 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0138 -15.3817 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8058 -10.9692 -0.9785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3430 -10.9017 0.1103 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1176 -9.9138 -1.4570 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1016 -8.7078 -0.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1043 -8.7238 0.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0891 -7.5432 1.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0701 -6.3298 0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0667 -6.3051 -0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0827 -7.5056 -1.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0474 -4.9977 -1.0829 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0392 -4.2571 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0580 -5.0391 1.0929 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0187 -2.7803 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0061 -2.0689 -1.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0193 -0.6914 -1.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0211 -0.0094 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0081 -0.7131 1.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0114 -2.0917 1.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 0.2213 2.8782 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0413 1.3485 0.0479 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6788 -16.6396 -5.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5390 -15.5021 -5.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9425 -14.8852 -5.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0930 -13.5031 -4.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2697 -11.4446 -3.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0984 -13.2447 -0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7264 -14.5573 -0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2452 -15.1744 0.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5338 -16.3033 -0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3665 -9.9896 -2.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1188 -9.6671 1.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0920 -7.5636 2.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0799 -7.4951 -2.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0112 -2.5981 -2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0339 -0.1411 -2.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0215 -2.6381 2.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8362 1.7549 0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 34 1 0 0 0 0 5 6 1 0 0 0 0 5 35 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 17 22 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 43 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 27 2 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 46 1 0 0 0 0 30 47 1 0 0 0 0 M END > ZINC02223454 $$$$ ZINC02225094 -OEChem-08230709463D 45 48 0 0 0 0 0 0 0999 V2000 -2.6506 6.0703 -0.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 6.2125 -1.8545 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1968 6.0732 -1.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9391 6.2024 -2.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0563 6.0739 -1.6784 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7821 6.4676 -3.4565 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4631 6.6116 -3.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5724 6.4856 -3.1828 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4861 6.5947 -3.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3229 6.8629 -5.2719 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9753 6.8856 -5.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6877 6.6491 -4.5110 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4912 7.1218 -6.8610 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 7.3734 -7.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3890 7.5970 -9.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7207 6.5256 -10.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4577 6.7302 -11.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8637 8.0062 -11.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5325 9.0782 -10.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7899 8.8736 -9.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0876 10.8239 -11.2022 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0354 5.7756 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1584 7.0651 0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9263 7.6965 1.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7486 8.8796 2.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5138 9.4312 2.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5978 8.8025 1.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4208 7.6167 1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8622 7.0225 -0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5038 5.7774 -1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4680 5.3080 -0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4507 7.1197 -7.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0712 6.5136 -8.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0160 8.2586 -7.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4037 5.5286 -9.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7160 5.8931 -11.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4393 8.1660 -12.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5269 9.7111 -8.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8333 5.1340 0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9277 5.2693 0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9127 7.2658 1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5961 9.3731 2.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6526 10.3556 2.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5834 9.2357 1.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2683 7.1235 0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 8 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 12 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 27 2 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 M END > ZINC02225094 $$$$ ZINC02226124 -OEChem-08230709463D 49 52 0 0 0 0 0 0 0999 V2000 -4.7090 -12.5071 4.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9222 -11.5595 3.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7368 -11.9276 2.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9353 -11.0610 1.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3205 -9.8240 1.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5020 -9.4514 2.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2997 -10.3269 3.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4073 -9.9293 4.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8782 -8.1999 2.3362 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6324 -7.5542 1.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1465 -6.3148 1.1393 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9115 -5.6961 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1624 -6.3026 -1.1515 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6435 -7.5436 -1.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8811 -8.1690 -0.0110 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9002 -8.1780 -2.3573 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3619 -4.2929 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5529 -4.3535 -0.0093 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1890 -2.6295 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9831 -2.0342 -0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1130 -0.6895 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3053 0.0708 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2613 1.4450 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0506 2.1309 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1322 1.4146 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0954 0.0429 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3193 -1.2453 0.0076 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4250 2.1485 -0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3216 3.5737 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8472 -13.1418 4.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5304 -11.9365 5.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5954 -13.1284 4.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2192 -12.8938 2.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5720 -11.3513 0.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4766 -9.1473 0.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0007 -9.4289 5.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9429 -10.8193 4.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6329 -9.2519 4.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6180 -7.7853 3.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2542 -9.0810 -2.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7265 -7.7208 -3.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7036 -3.7712 0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7119 -3.7632 -0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2605 -0.4333 -0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0349 3.2108 0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0801 1.9321 0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3203 4.0105 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7783 3.9023 -0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7873 3.8954 0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 5 6 2 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 39 1 0 0 0 0 10 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 17 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 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 17 43 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 44 1 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 24 25 2 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > ZINC02226124 $$$$ ZINC02238164 -OEChem-08230709463D 49 53 0 1 0 0 0 0 0999 V2000 -0.0590 4.4966 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2470 3.7893 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2289 2.4075 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0215 1.7317 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1668 2.4399 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1474 3.8221 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4822 1.7047 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9944 1.4177 -1.7278 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5269 0.5613 -1.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1260 0.2336 -0.4238 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2436 -0.3945 -0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3874 -0.4804 -2.0204 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2701 0.1454 -2.5794 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5106 -1.1197 -2.7062 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2165 -2.1157 -3.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6940 -1.2301 -1.7346 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1262 -0.3341 -1.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7017 -2.2026 -2.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5412 -1.8350 -3.0732 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6464 -3.6469 -1.8422 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6931 -3.6625 -0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6264 -2.7536 0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1911 -1.6917 -0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1830 -0.9092 0.2116 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9112 -0.2901 -3.8988 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3279 1.0156 -3.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6955 1.7771 -4.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6476 1.2344 -6.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2318 -0.0704 -6.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8673 -0.8385 -5.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4631 -2.1243 -5.3459 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0736 5.5765 0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1893 4.3168 0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1570 1.8552 0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0751 4.3751 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2383 2.3019 0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3698 0.7482 0.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4269 -4.1429 -2.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7206 -4.1062 -2.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6702 -3.3170 0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5218 -4.6774 0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1929 -2.9938 1.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1474 -0.7439 1.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3662 1.4418 -2.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0210 2.7976 -4.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9353 1.8314 -6.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1942 -0.4937 -7.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5112 -2.2220 -5.4856 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 5 2 0 0 0 0 4 32 1 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 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 9 13 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 24 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 24 44 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 28 29 2 0 0 0 0 28 47 1 0 0 0 0 29 30 1 0 0 0 0 29 48 1 0 0 0 0 30 31 1 0 0 0 0 31 49 1 0 0 0 0 M END > ZINC02238164 $$$$ ZINC02258960 -OEChem-08230709463D 48 51 0 0 0 0 0 0 0999 V2000 5.5807 -1.8929 2.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3559 -0.7075 2.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8631 -1.0618 0.9061 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0801 -1.7624 0.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9946 -2.2341 1.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1346 -2.9015 1.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0121 -2.9159 -0.3938 S 0 0 0 0 0 0 0 0 0 0 0 0 8.4732 -2.0490 -0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7580 -1.6916 -1.6286 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6204 -1.0438 -1.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1415 -0.7043 -0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8674 0.0278 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8633 1.2436 -0.0767 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7085 -0.6513 0.0204 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 0.0402 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4141 1.2768 0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2126 1.9569 0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0892 1.4079 0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1647 0.1768 -0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3632 -0.5085 -0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8320 -0.6604 -2.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1603 -3.4459 2.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0914 -3.3484 3.4122 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3047 -4.1266 1.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4028 -4.7156 2.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3372 -5.2936 1.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1517 -5.2520 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6486 -4.4045 -0.1479 S 0 0 0 0 0 0 0 0 0 0 0 0 8.7260 -2.0171 3.1213 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7372 -2.1273 2.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2388 -2.7591 2.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2139 -1.6366 3.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1994 -0.4731 2.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6979 0.1587 2.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7172 -1.6197 0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2911 1.7060 1.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1502 2.9184 1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8503 1.9397 0.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -0.2492 -0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4215 -1.4700 -1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1492 0.3245 -3.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0065 -1.3929 -3.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7700 -0.6354 -2.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5167 -4.7226 3.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2117 -5.7714 1.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7869 -5.6505 -0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8113 -1.8933 3.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4530 -1.9893 3.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 11 2 0 0 0 0 3 4 1 0 0 0 0 4 8 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 21 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 35 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 28 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 26 27 2 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > ZINC02258960 $$$$ ZINC02265537 -OEChem-08230709463D 48 50 0 0 0 0 0 0 0999 V2000 -1.3657 -6.2498 -7.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1246 -5.3920 -7.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1551 -4.1666 -8.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1100 -4.9371 -5.9609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1911 -4.1850 -5.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2052 -3.7494 -4.2753 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2911 -3.0433 -3.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3001 -2.6244 -2.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3273 -1.9581 -1.9430 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3693 -1.6701 -2.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4764 -0.9613 -2.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5226 -0.6811 -3.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5113 -1.0883 -4.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4537 -1.7777 -4.9129 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3578 -2.0841 -4.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3049 -2.7619 -4.5713 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2230 -2.9226 -1.6062 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2314 -2.4410 -0.0218 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4871 -2.8335 0.5154 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0033 -2.8662 0.5385 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2083 -0.6792 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3779 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1721 2.0856 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3790 1.4094 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3965 0.0274 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1494 3.8215 0.0110 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2611 -5.6638 -7.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3761 -6.5739 -8.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3440 -7.1229 -7.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7708 -5.9780 -7.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1655 -4.4907 -9.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0506 -3.5805 -8.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7290 -3.5554 -8.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1779 -5.8077 -5.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9586 -4.2782 -5.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2590 -3.3145 -6.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0398 -4.8439 -5.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4549 -3.9549 -3.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4985 -0.6397 -1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3726 -0.1360 -2.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3523 -0.8542 -5.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4582 -2.0878 -5.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4648 -3.4133 -1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5566 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9591 1.9053 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3073 1.9614 -0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3386 -0.5006 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 6 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 39 1 0 0 0 0 7 16 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 41 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 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 20 2 0 0 0 0 18 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 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 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > ZINC02265537 $$$$ ZINC02272328 -OEChem-08230709463D 49 52 0 0 0 0 0 0 0999 V2000 0.9393 -5.0352 -9.7936 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0082 -4.6908 -8.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7560 -3.6054 -7.9089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8174 -3.2841 -6.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1353 -4.0587 -5.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3850 -5.1478 -6.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3235 -5.4604 -7.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4903 -6.6418 -7.8673 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1992 -3.7393 -4.2784 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3580 -3.1901 -3.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3796 -2.7588 -2.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4711 -2.2307 -1.8871 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5725 -2.1104 -2.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7501 -1.5557 -2.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8538 -1.4382 -2.9068 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8326 -1.8621 -4.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7075 -2.4052 -4.7756 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5509 -2.5414 -3.9911 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4309 -3.0727 -4.5032 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2426 -2.8883 -1.6171 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2623 -2.3855 -0.0394 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4299 -2.9416 0.5495 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0393 -2.6230 0.4788 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4882 -0.6381 -0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 0.2003 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5662 1.5711 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8426 2.1042 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9415 1.2646 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7638 -0.1060 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0651 3.8258 -0.0848 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1001 -4.5111 -10.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8658 -4.7333 -10.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8019 -6.1105 -9.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2890 -3.0059 -8.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3984 -2.4342 -6.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1501 -5.7493 -5.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5091 -6.3195 -8.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0438 -7.0605 -8.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5065 -7.3999 -7.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4335 -3.9016 -3.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7805 -1.2227 -1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7577 -1.0107 -2.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7202 -1.7587 -4.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7049 -2.7296 -5.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4358 -3.2733 -1.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6066 -0.2159 -0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2919 2.2259 -0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9381 1.6802 -0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6215 -0.7615 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 5 6 2 0 0 0 0 5 9 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 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 40 1 0 0 0 0 10 19 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 21 22 2 0 0 0 0 21 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 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 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 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > ZINC02272328 $$$$ ZINC02283780 -OEChem-08230709463D 48 51 0 0 0 0 0 0 0999 V2000 -5.1219 2.0347 2.8537 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5107 1.9519 1.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0443 3.3200 1.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7787 3.5041 0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1851 4.7481 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8138 5.9375 -0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0379 7.1111 -0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1444 6.0653 0.1374 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5872 7.0493 1.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6687 7.8000 1.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1090 8.7754 2.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4645 8.9979 2.7921 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3849 8.2495 2.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9518 7.2741 1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8564 6.5378 0.4994 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9589 9.7184 3.5195 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7744 4.4251 -0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0634 5.1833 -0.6160 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5724 3.1442 0.1904 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7453 2.5666 0.6775 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8297 1.6530 0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6412 2.4865 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7894 2.9402 -0.3566 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 2.1774 -0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1922 2.5406 -0.8561 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2225 1.6374 -0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0417 0.3425 -0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7942 -0.0469 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7563 0.8510 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0422 0.8009 0.5287 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.4592 1.0452 3.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3722 2.3984 3.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9697 2.7197 2.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2604 1.5882 0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6629 1.2669 1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7334 4.1516 1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0495 7.0837 -1.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4949 8.0386 -0.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0083 7.0598 -0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7841 5.4740 -0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6105 7.6250 1.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8043 9.7578 3.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4420 8.4253 2.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1350 5.7277 0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3665 3.5407 -1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 1.9403 -1.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8670 -0.3541 -0.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6375 -1.0511 0.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 34 1 0 0 0 0 2 35 1 0 0 0 0 3 4 2 0 0 0 0 3 36 1 0 0 0 0 4 20 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 40 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 16 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 1 0 0 0 0 15 44 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 22 1 0 0 0 0 20 21 1 0 0 0 0 22 30 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 27 28 2 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 M END > ZINC02283780 $$$$ ZINC02323703 -OEChem-08230709463D 45 48 0 0 0 0 0 0 0999 V2000 -1.7038 7.0718 -0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8999 5.8037 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4483 5.8455 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1925 4.6527 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4078 4.6778 -0.1374 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5533 3.4881 0.1551 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 3.4537 0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5322 4.6145 0.1307 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5294 4.5861 0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1584 2.2004 0.4469 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0706 1.4251 0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9977 2.1684 0.3154 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0704 0.0462 0.6897 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3363 -0.6674 0.8753 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0613 -2.1365 1.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8569 -2.6422 2.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6043 -3.9921 2.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5563 -4.8342 1.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7608 -4.3295 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0186 -2.9814 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2819 -2.3497 -1.6218 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9035 -1.8188 3.4103 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1518 7.1577 -0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3790 7.3498 -1.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4972 6.8060 -2.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7031 6.9782 -3.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7959 7.7027 -4.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6806 8.2513 -3.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4720 8.0747 -2.6367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8829 7.2825 -1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6576 6.9513 0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1523 7.8988 0.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7679 -0.4415 0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8488 -0.2756 1.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9646 -0.5274 -0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4444 -4.3871 3.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3592 -5.8872 1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7234 -4.9884 -0.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5370 7.9726 -0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1111 7.1528 0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2081 6.2434 -1.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5747 6.5498 -4.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9587 7.8404 -5.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0280 8.8177 -4.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3994 8.5034 -2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 8 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 23 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 12 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 41 1 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 27 28 2 0 0 0 0 27 43 1 0 0 0 0 28 29 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 M END > ZINC02323703 $$$$ ZINC02328193 -OEChem-08230709463D 45 48 0 0 0 0 0 0 0999 V2000 -2.6506 6.0703 -0.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 6.2125 -1.8545 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1968 6.0732 -1.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9391 6.2024 -2.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0563 6.0739 -1.6784 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7821 6.4676 -3.4565 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4631 6.6116 -3.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5724 6.4856 -3.1828 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4861 6.5947 -3.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3229 6.8629 -5.2719 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9753 6.8856 -5.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6877 6.6491 -4.5110 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4912 7.1218 -6.8610 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 7.3734 -7.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3890 7.5970 -9.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7207 6.5256 -10.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4577 6.7300 -11.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8638 8.0059 -11.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5326 9.0782 -10.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7899 8.8736 -9.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0418 10.6808 -11.1644 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0354 5.7756 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1584 7.0651 0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9263 7.6965 1.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7486 8.8796 2.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5138 9.4312 2.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5978 8.8025 1.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4208 7.6167 1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8622 7.0225 -0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5038 5.7774 -1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4680 5.3080 -0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4507 7.1197 -7.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0712 6.5136 -8.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0160 8.2586 -7.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4036 5.5286 -9.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7159 5.8928 -11.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4393 8.1655 -12.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5272 9.7110 -8.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8333 5.1340 0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9277 5.2693 0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9127 7.2658 1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5961 9.3731 2.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6526 10.3556 2.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5834 9.2357 1.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2683 7.1235 0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 8 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 12 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 27 2 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 M END > ZINC02328193 $$$$ ZINC02343623 -OEChem-08230709463D 49 51 0 0 0 0 0 0 0999 V2000 0.9050 6.4161 1.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5254 5.4311 2.6115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3992 4.0079 2.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0195 3.0229 3.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8952 1.6210 2.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8984 1.0956 1.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7876 -0.1887 1.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6670 -0.9528 1.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6613 -0.4220 2.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7783 0.8630 2.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5515 -2.2533 1.0282 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6542 -3.0078 0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7399 -2.5898 1.2049 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5439 -4.3410 0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3532 -4.7921 -0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1790 -6.1418 -0.7873 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4890 -6.6910 -1.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 -7.6059 -2.0684 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6632 -6.1958 -0.8464 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6930 -5.1160 0.0434 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8622 -6.7585 -1.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0395 -8.1355 -1.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2218 -8.6884 -1.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2330 -7.8711 -2.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0610 -6.4984 -2.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8787 -5.9405 -1.7742 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8533 -8.6313 -2.8030 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4263 6.3463 0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1481 6.1736 1.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9949 7.4300 2.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0041 5.5008 3.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5785 5.6736 2.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9205 3.9381 1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3461 3.7654 1.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4983 3.0926 4.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0726 3.2653 3.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7715 1.6886 1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5712 -0.5984 0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2115 -1.0134 2.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0033 1.2763 3.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6777 -2.6125 0.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4846 -4.1676 -0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7544 -6.8271 -0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4953 -6.0548 -1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5056 -4.9090 0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2521 -8.7737 -0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3585 -9.7595 -1.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8520 -5.8627 -2.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7451 -4.8690 -1.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 38 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 20 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 16 44 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 20 45 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 46 1 0 0 0 0 23 24 1 0 0 0 0 23 47 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > ZINC02343623 $$$$ ZINC02356997 -OEChem-08230709463D 49 52 0 0 0 0 0 0 0999 V2000 1.5500 -6.0611 1.9078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4655 -4.6973 1.3793 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5290 -4.1473 0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5586 -4.7830 0.6408 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4439 -2.7739 0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2627 -2.0407 0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1904 -0.7525 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2891 -0.1901 -0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4606 -0.9070 -0.9129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5475 -2.1988 -0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6990 -2.9043 -0.5519 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7829 -2.2543 -1.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0076 -0.0161 -0.0034 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0621 1.3588 0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1258 2.1267 0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3969 1.5560 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4983 2.3600 0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3756 3.7374 0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1502 4.3242 0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0015 3.5286 0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3052 4.0640 0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3394 3.2416 0.4295 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2253 1.9745 0.2809 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5084 5.5201 0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5039 6.1796 -0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6855 7.5373 0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8888 8.2436 0.9739 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0973 7.5932 1.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2910 6.2366 1.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1274 9.9508 1.1791 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6004 -6.3312 2.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7684 -6.7531 1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3442 -6.1135 2.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6441 -4.1902 1.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4079 -2.4779 0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2260 0.8138 -1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3107 -0.4628 -1.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6398 -2.9267 -1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4799 -1.9894 -2.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0558 -1.3509 -0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8501 -0.4686 -0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5053 0.4889 -0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4805 1.9214 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2641 4.3508 0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0686 5.3939 0.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1288 5.6289 -0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4534 8.0496 -0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7156 8.1489 2.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0599 5.7302 2.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 34 1 0 0 0 0 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 35 1 0 0 0 0 7 8 1 0 0 0 0 7 13 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 37 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 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 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 18 19 2 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 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 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > ZINC02356997 $$$$ ZINC02359405 -OEChem-08230709463D 53 56 0 0 0 0 0 0 0999 V2000 5.0911 6.0127 -6.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7522 6.7176 -7.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4484 6.9398 -7.6235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4288 6.4530 -6.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7734 5.7361 -5.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1279 5.5259 -5.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8072 5.2724 -4.8128 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5435 5.4774 -5.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1988 6.1939 -6.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1380 6.6594 -7.0894 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1361 6.4073 -6.6019 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5449 7.2448 -7.9708 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9647 7.2714 -8.0218 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7603 8.4296 -7.9716 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0094 6.2853 -9.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2584 6.4700 -9.8675 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6812 5.7145 -10.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1693 4.7798 -11.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4407 4.5994 -10.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8594 5.3523 -9.9122 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2413 4.0440 -12.5665 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4559 4.9931 -4.2903 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1043 4.2510 -3.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3821 3.8330 -2.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0204 3.0696 -1.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9522 3.7251 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5951 3.1057 1.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7392 1.5847 1.2635 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 -0.7612 1.5969 -1.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1319 5.8493 -5.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5337 7.0936 -7.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1999 7.4888 -8.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4050 4.9809 -4.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8303 6.0660 -6.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9201 7.2020 -9.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6732 5.8561 -11.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1048 3.8703 -11.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8510 5.2115 -9.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3877 5.1458 -4.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4963 4.8849 -2.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4669 3.3629 -3.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9827 3.1992 -2.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9533 4.7212 -2.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1660 4.7835 -0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4362 3.3559 1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2580 3.4946 2.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7956 1.3229 1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2951 1.1298 2.1489 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 1.0088 1.4661 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1604 1.4108 -2.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7118 1.0711 -1.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 2 3 2 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 3 33 1 0 0 0 0 4 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 34 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 35 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 36 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 24 44 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 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > ZINC02359405 $$$$ ZINC02359796 -OEChem-08230709463D 50 53 0 0 0 0 0 0 0999 V2000 0.9383 -5.0346 -9.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0078 -4.6904 -8.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3234 -5.4602 -7.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3850 -5.1477 -6.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1355 -4.0584 -5.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8176 -3.2840 -6.5671 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7563 -3.6057 -7.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1996 -3.7390 -4.2782 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3589 -3.1905 -3.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3807 -2.7589 -2.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4721 -2.2314 -1.8874 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5746 -2.1118 -2.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7507 -1.5567 -2.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8584 -1.4373 -2.8942 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8449 -1.8611 -4.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7083 -2.4096 -4.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5529 -2.5436 -3.9905 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4325 -3.0743 -4.5028 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9646 -1.7312 -4.9848 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1113 -1.1551 -4.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2424 -2.8872 -1.6175 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2620 -2.3839 -0.0400 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4290 -2.9406 0.5495 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0400 -2.6201 0.4779 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4892 -0.6366 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3914 0.2026 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5690 1.5733 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8458 2.1053 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9441 1.2649 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7653 -0.1056 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0696 3.8268 -0.0874 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0989 -4.5104 -10.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8647 -4.7325 -10.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8010 -6.1098 -9.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2602 -6.3067 -7.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1495 -5.7495 -5.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3984 -2.4339 -6.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2899 -3.0068 -8.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4338 -3.9007 -3.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7763 -1.2250 -1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7595 -1.0097 -2.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7058 -2.7351 -5.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8708 -0.1485 -4.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4047 -1.7681 -3.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9329 -1.1094 -5.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4354 -3.2718 -1.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6052 -0.2129 -0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2886 2.2287 -0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9410 1.6797 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6225 -0.7617 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 36 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 37 1 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 18 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 22 23 2 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 27 48 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 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > ZINC02359796 $$$$ ZINC02365668 -OEChem-08230709463D 45 48 0 0 0 0 0 0 0999 V2000 -2.6506 6.0703 -0.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 6.2125 -1.8545 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1968 6.0732 -1.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9391 6.2024 -2.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0563 6.0739 -1.6784 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7821 6.4676 -3.4565 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4631 6.6116 -3.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5724 6.4856 -3.1828 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4861 6.5947 -3.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3229 6.8629 -5.2719 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9753 6.8856 -5.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6877 6.6491 -4.5110 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4912 7.1218 -6.8610 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 7.3734 -7.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3890 7.5970 -9.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7900 8.8741 -9.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5326 9.0791 -10.7313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8648 8.0073 -11.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4583 6.7301 -11.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7206 6.5256 -10.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7919 8.2648 -12.9856 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0354 5.7756 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1584 7.0651 0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9263 7.6965 1.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7486 8.8796 2.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5138 9.4312 2.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5978 8.8025 1.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4208 7.6167 1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8622 7.0225 -0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5038 5.7774 -1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4680 5.3080 -0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4507 7.1197 -7.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0712 6.5136 -8.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0160 8.2586 -7.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5269 9.7113 -8.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8497 10.0763 -10.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7176 5.8930 -11.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4035 5.5286 -9.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8333 5.1340 0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9277 5.2693 0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9127 7.2658 1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5961 9.3731 2.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6526 10.3556 2.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5834 9.2357 1.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2683 7.1235 0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 8 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 12 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 27 2 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 M END > ZINC02365668 $$$$ ZINC02369259 -OEChem-08230709463D 49 52 0 0 0 0 0 0 0999 V2000 -7.0113 9.3540 -4.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8443 8.5056 -3.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3173 7.2067 -3.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1641 6.4284 -2.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5370 6.9487 -1.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0682 8.2490 -1.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2176 9.0259 -2.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3416 5.9566 0.4271 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.3545 4.9613 0.3758 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2093 6.8532 1.5215 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8935 5.1659 0.2853 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7083 5.8858 0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4726 5.2054 0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3397 5.8767 0.1541 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3572 7.2139 0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1628 7.9523 0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2062 9.3092 0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4214 9.9782 0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5990 9.2935 0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5924 7.8940 0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7390 7.1978 0.3845 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4550 3.8226 0.0451 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2518 3.1570 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2423 3.7898 -0.9208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9450 3.1296 -1.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1302 1.8391 -0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1266 1.2062 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0654 1.8595 0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1602 1.1673 1.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7580 0.9386 -1.0434 Br 0 0 0 0 0 0 0 0 0 0 0 0 -7.9574 9.8926 -4.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1901 10.0679 -4.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0073 8.7154 -5.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8069 6.8002 -4.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5339 5.4138 -2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5822 8.6569 -0.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8477 10.0405 -2.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8743 4.1993 0.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7868 7.4462 0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 9.8737 0.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4305 11.0546 0.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5344 9.8252 0.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2776 3.3177 0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3863 4.7970 -1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7301 3.6210 -1.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2737 0.1988 0.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0404 1.3710 2.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1294 1.5377 0.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1026 0.0927 0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 36 1 0 0 0 0 7 37 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 38 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 39 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 27 2 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > ZINC02369259 $$$$ ZINC02396553 -OEChem-08230709463D 49 52 0 0 0 0 0 0 0999 V2000 -0.4900 -6.6408 -7.8688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3235 -5.4593 -7.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0081 -4.6891 -8.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7561 -3.6043 -7.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8215 -3.2864 -6.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1351 -4.0579 -5.6382 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3895 -5.1506 -6.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1990 -3.7390 -4.2792 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3575 -3.1893 -3.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3794 -2.7597 -2.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4709 -2.2319 -1.8869 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5721 -2.1105 -2.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7496 -1.5558 -2.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8531 -1.4372 -2.9067 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8317 -1.8600 -4.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7066 -2.4026 -4.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5502 -2.5400 -3.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4302 -3.0709 -4.5040 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2427 -2.8903 -1.6172 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2627 -2.3894 -0.0389 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4305 -2.9460 0.5491 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0388 -2.6278 0.4794 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4882 -0.6420 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3893 0.1960 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5650 1.5668 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8422 2.1007 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9420 1.2605 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7639 -0.1100 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0151 3.4406 -0.0759 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5004 -2.7680 -8.9184 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1366 -7.5327 -7.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3290 -6.7920 -7.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8659 -6.4523 -8.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9586 -4.9356 -9.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4053 -2.4386 -6.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1417 -5.7552 -5.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4334 -3.9018 -3.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7802 -1.2238 -1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7569 -1.0097 -2.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7192 -1.7559 -4.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7038 -2.7257 -5.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4358 -3.2751 -1.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6068 -0.2207 -0.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2935 2.2212 -0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9387 1.6758 -0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6216 -0.7656 0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5026 -3.1733 -9.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9665 -2.7841 -9.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5706 -1.7415 -8.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 9 18 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 15 16 2 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 20 21 2 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 M END > ZINC02396553 $$$$ ZINC02397932 -OEChem-08230709463D 51 53 0 0 0 0 0 0 0999 V2000 -2.7428 -7.3465 -9.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4414 -6.5951 -9.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -6.1407 -7.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1254 -5.3893 -7.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1109 -4.9348 -5.9626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1905 -4.1834 -5.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2045 -3.7483 -4.2763 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2906 -3.0428 -3.7804 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2996 -2.6243 -2.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3270 -1.9587 -1.9430 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3692 -1.6708 -2.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4765 -0.9627 -2.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5231 -0.6827 -3.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5118 -1.0895 -4.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4540 -1.7782 -4.9125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3578 -2.0844 -4.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3047 -2.7616 -4.5716 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2222 -2.9224 -1.6069 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2305 -2.4413 -0.0223 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4859 -2.8345 0.5149 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0045 -2.8662 0.5376 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2082 -0.6795 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3778 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1732 2.0858 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3806 1.4083 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3969 0.0264 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1561 3.4366 0.0090 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8112 -8.2173 -8.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5912 -6.6873 -9.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7532 -7.6703 -10.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3730 -5.7244 -9.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5930 -7.2543 -9.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4952 -7.0114 -7.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2752 -5.4815 -7.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 -4.5185 -8.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7229 -6.0485 -7.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1793 -5.8056 -5.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 -4.2756 -5.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2589 -3.3127 -6.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0389 -4.8426 -5.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4540 -3.9536 -3.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4986 -0.6414 -1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3733 -0.1381 -2.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3530 -0.8555 -5.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4586 -2.0879 -5.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4638 -3.4126 -1.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9259 -0.5565 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9591 1.9052 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3093 1.9595 -0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3385 -0.5023 -0.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 5 6 1 0 0 0 0 5 38 1 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 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 17 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 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 18 19 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 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 48 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 M END > ZINC02397932 $$$$ ZINC02398267 -OEChem-08230709463D 49 52 0 0 0 0 0 0 0999 V2000 4.4820 0.3384 -4.9071 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7204 0.7995 -3.6911 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8841 0.1457 -2.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1892 0.5715 -1.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3229 1.6449 -1.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1596 2.2988 -2.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8587 1.8762 -3.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6806 2.5891 -5.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4324 2.1839 -0.0389 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1065 3.5497 -0.2574 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1730 1.7492 1.0932 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 1.3536 -0.0146 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0013 -0.0221 0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2286 -0.7278 0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2435 -2.0344 0.3431 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0890 -2.7006 0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0788 -4.0937 0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1068 -4.7478 0.8161 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3136 -4.0537 0.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3406 -2.7021 0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1378 -1.9951 0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1392 -0.6649 0.2996 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4228 -0.0385 0.0255 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6275 -0.7408 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6599 -1.9844 -0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8504 -2.6785 -0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0126 -2.1312 -0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9844 -0.8899 0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7956 -0.1939 0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5086 -3.0036 -0.3867 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4356 0.8640 -4.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6618 -0.7344 -4.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8996 0.5523 -5.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5578 -0.6954 -2.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3202 0.0633 -0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4862 3.1402 -2.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4074 3.3979 -5.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8332 1.8853 -5.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6726 2.9998 -5.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8383 1.8290 -0.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0075 -4.6447 0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1107 -5.8194 0.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2409 -4.5942 0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2839 -2.1764 0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4217 0.9306 -0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7540 -2.4101 -1.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8752 -3.6476 -1.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8928 -0.4653 0.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7742 0.7746 0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 5 6 2 0 0 0 0 5 9 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 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 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 40 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 23 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 41 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 19 20 2 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 23 45 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 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 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 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > ZINC02398267 $$$$ ZINC02400056 -OEChem-08230709463D 53 56 0 0 0 0 0 0 0999 V2000 5.0911 6.0127 -6.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7522 6.7176 -7.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4484 6.9398 -7.6235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4288 6.4530 -6.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7734 5.7361 -5.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1279 5.5259 -5.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8072 5.2724 -4.8128 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5435 5.4774 -5.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1988 6.1939 -6.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1380 6.6594 -7.0894 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1361 6.4073 -6.6019 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5449 7.2448 -7.9708 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9647 7.2714 -8.0218 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7603 8.4296 -7.9716 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0094 6.2853 -9.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8592 5.3520 -9.9125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4402 4.5995 -10.9936 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1709 4.7793 -11.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6799 5.7125 -10.9462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2578 6.4696 -9.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2739 5.9393 -11.5956 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4559 4.9931 -4.2903 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1043 4.2510 -3.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3821 3.8330 -2.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0204 3.0696 -1.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9522 3.7251 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5951 3.1057 1.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7392 1.5847 1.2635 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 -0.7612 1.5969 -1.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1319 5.8493 -5.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5337 7.0936 -7.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1999 7.4888 -8.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4050 4.9809 -4.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8303 6.0660 -6.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8510 5.2112 -9.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1047 3.8712 -11.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1563 4.1915 -12.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9201 7.2015 -9.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3877 5.1458 -4.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4963 4.8849 -2.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4669 3.3629 -3.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9827 3.1992 -2.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9533 4.7212 -2.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1660 4.7835 -0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4362 3.3559 1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2580 3.4946 2.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7956 1.3229 1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2951 1.1298 2.1489 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 1.0088 1.4661 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1604 1.4108 -2.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7118 1.0711 -1.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 2 3 2 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 3 33 1 0 0 0 0 4 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 34 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 35 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 36 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 24 44 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 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > ZINC02400056 $$$$ ZINC02400800 -OEChem-08230709463D 53 56 0 0 0 0 0 0 0999 V2000 -5.4488 -4.4480 -2.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2911 -2.9525 -2.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6951 -2.1443 -3.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5504 -0.7727 -3.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0073 -0.2086 -2.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5986 -1.0170 -1.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7429 -2.3890 -1.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9002 -0.2985 0.3965 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5174 -1.3761 1.2400 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7988 0.7179 0.8194 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 0.4648 -0.0598 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4396 -0.2740 -0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2072 0.3655 -0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8091 -0.3237 -1.3088 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6789 -1.6414 -1.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7496 -2.3988 -2.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5907 -3.7345 -2.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3785 -4.3631 -1.9673 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6807 -3.6591 -1.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5532 -2.2805 -1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5822 -1.5659 -0.7663 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0711 1.7273 -0.6064 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1701 2.3468 -0.7919 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3409 1.6565 -0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5656 2.2661 -0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6270 3.5716 -1.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4576 4.2647 -1.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2315 3.6539 -1.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5354 5.8985 -2.0212 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8335 4.1732 -1.3383 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9957 3.4012 -1.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8557 1.2873 -1.9954 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4237 -4.7372 -1.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3723 -4.7534 -3.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6647 -4.9351 -1.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1235 -2.5846 -4.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8658 -0.1413 -4.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4276 -3.0204 -0.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4289 1.4286 0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6954 -1.9239 -2.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4163 -4.3137 -2.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2765 -5.4234 -2.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6153 -4.1594 -1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8370 2.2509 -0.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2936 0.6415 -0.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4759 1.7277 -0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3215 4.1930 -1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8885 3.9979 -1.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9683 3.1072 0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0168 2.5096 -1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9030 1.5864 -2.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6703 1.7724 -2.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8843 1.5852 -0.9473 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 7 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 4 37 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 38 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 39 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 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 18 19 2 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 26 27 2 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 47 1 0 0 0 0 30 31 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 M END > ZINC02400800 $$$$ ZINC02404519 -OEChem-08230709463D 52 55 0 0 0 0 0 0 0999 V2000 -0.2766 -2.9061 4.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1605 -2.5456 2.9647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5085 -2.8507 2.9988 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3193 -2.5193 1.9297 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7819 -1.8842 0.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4340 -1.5809 0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6231 -1.9117 1.8604 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7490 -0.7721 -0.6171 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5710 0.3577 -0.8763 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6478 -0.6600 -0.3814 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9308 -1.7954 -1.9064 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2671 -3.0128 -1.9242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5138 -3.9333 -2.9713 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 -5.0928 -3.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9841 -5.4035 -2.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6619 -6.6332 -2.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5453 -6.9255 -1.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7878 -6.0203 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1479 -4.8184 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2306 -4.4834 -0.9848 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5926 -3.3034 -0.9703 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4178 -3.6116 -3.9734 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5721 -4.4594 -5.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5025 -5.2284 -5.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 -6.0653 -6.6027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8780 -6.1390 -7.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9448 -5.3744 -6.8146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7966 -4.5390 -5.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9609 -3.7112 -5.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0869 -7.2864 -8.7405 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.6659 -1.5233 -0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2579 -2.0799 4.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6672 -3.7980 4.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7346 -3.1011 3.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9283 -3.3468 3.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3725 -2.7566 1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4311 -1.6787 1.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5015 -1.5432 -2.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4837 -7.3445 -2.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0651 -7.8722 -1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4924 -6.2747 0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3457 -4.1256 0.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9427 -2.7984 -3.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4495 -5.1719 -5.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1729 -6.6634 -6.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8956 -5.4340 -7.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9577 -2.7488 -5.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8923 -4.2345 -5.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8747 -3.5514 -4.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7241 -2.3676 -1.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6647 -1.2805 0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2483 -0.6606 -0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 36 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 37 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 38 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 39 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 27 2 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > ZINC02404519 $$$$ ZINC02409019 -OEChem-08230709463D 49 52 0 0 0 0 0 0 0999 V2000 3.3170 -1.6875 4.8292 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5024 -1.2669 3.6331 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1219 -1.0512 2.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3742 -0.6701 1.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0081 -0.4948 1.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3887 -0.7108 2.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1359 -1.0972 3.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4606 -1.3327 5.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0557 -0.0029 0.0404 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2742 -0.4425 0.2798 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7919 -0.3943 -1.1103 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0132 1.6525 0.0347 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1814 2.3754 -0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1402 3.7906 -0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2423 4.4889 -0.3364 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4110 3.8556 -0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5998 4.5779 -0.7063 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7744 3.9118 -0.8853 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8149 2.5201 -0.8813 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6808 1.7878 -0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4522 2.4409 -0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3230 1.7415 -0.3230 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0688 4.4457 0.0270 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0988 5.8381 0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1864 6.5529 -0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 7.9288 -0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1596 8.5962 0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9252 7.8879 0.8501 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9558 6.5099 0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2454 8.7299 1.5997 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3691 -2.7755 4.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3238 -1.2783 4.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8472 -1.3128 5.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1896 -1.1841 2.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8575 -0.5055 0.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6790 -0.5782 2.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 -2.3761 5.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1558 -1.1031 5.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4156 -0.6894 5.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8294 2.1165 0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5829 5.6578 -0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6868 4.4708 -1.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7582 2.0142 -1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7267 0.7088 -0.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8932 3.9371 0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0098 6.0328 -0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0590 8.4845 -0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1834 9.6725 0.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8004 5.9568 1.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 5 6 2 0 0 0 0 5 9 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 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 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 40 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 23 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 41 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 19 20 2 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 23 45 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 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 27 28 2 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 49 1 0 0 0 0 M END > ZINC02409019 $$$$ ZINC02411168 -OEChem-08230709463D 52 55 0 0 0 0 0 0 0999 V2000 3.7145 2.2179 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4175 1.4511 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4320 0.0686 -0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2425 -0.6347 -0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0382 0.0441 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0237 1.4261 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2136 2.1297 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1979 3.6366 -0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4783 -0.8525 -0.0062 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1846 -2.1268 0.5500 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4523 0.0172 0.5543 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9265 -1.1144 -1.5787 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1456 -1.9154 -2.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5328 -2.1364 -3.7418 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7998 -2.8946 -4.5306 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3204 -3.4608 -4.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1189 -4.2727 -4.8794 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2524 -4.8363 -4.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6331 -4.6190 -3.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8821 -3.8370 -2.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7075 -3.2399 -2.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0455 -2.4614 -1.9232 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6915 -1.5503 -4.2308 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0126 -1.6618 -5.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0099 -1.8750 -6.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3317 -1.9891 -7.8628 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6502 -1.8817 -8.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6491 -1.6643 -7.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3344 -1.5542 -5.9994 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4243 -1.3168 -4.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0807 -2.2614 -9.0353 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0095 2.3942 -1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5830 3.1732 0.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4890 1.6411 0.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3728 -0.4617 -0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2538 -1.7147 -0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9171 1.9564 -0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2115 4.0081 0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0751 4.0050 -0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2955 3.9866 -0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7354 -0.7075 -1.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8356 -4.4494 -5.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8642 -5.4599 -5.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5358 -5.0770 -2.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1894 -3.6767 -1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2786 -1.0631 -3.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9808 -1.9547 -6.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8991 -1.9674 -9.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6767 -1.5803 -7.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5696 -0.2447 -4.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3520 -1.7683 -5.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1397 -1.7656 -4.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 36 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 8 38 1 0 0 0 0 8 39 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 13 1 0 0 0 0 12 41 1 0 0 0 0 13 22 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 23 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 42 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 19 20 2 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 23 46 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 47 1 0 0 0 0 26 27 1 0 0 0 0 26 31 1 0 0 0 0 27 28 2 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > ZINC02411168 $$$$ ZINC02411712 -OEChem-08230709463D 52 55 0 0 0 0 0 0 0999 V2000 -0.2785 -2.9056 4.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1620 -2.5451 2.9649 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5101 -2.8499 2.9987 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3205 -2.5184 1.9293 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7828 -1.8836 0.8251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4347 -1.5805 0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6242 -1.9113 1.8606 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7493 -0.7720 -0.6170 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5709 0.3579 -0.8765 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6475 -0.6601 -0.3809 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9309 -1.7954 -1.9062 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2675 -3.0130 -1.9237 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5140 -3.9335 -2.9708 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1097 -5.0930 -2.9994 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9839 -5.4036 -2.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6618 -6.6332 -2.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5452 -6.9255 -1.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7875 -6.0202 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1476 -4.8183 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2303 -4.4834 -0.9841 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5920 -3.3036 -0.9695 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4180 -3.6119 -3.9730 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5722 -4.4595 -5.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5026 -5.2281 -5.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6599 -6.0685 -6.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8789 -6.1372 -7.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9432 -5.3694 -6.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7936 -4.5310 -5.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9545 -3.6943 -5.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6738 -7.0341 -7.1505 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6664 -1.5225 -0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 -2.0794 4.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6694 -3.7974 4.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7327 -3.1009 3.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9302 -3.3458 3.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3738 -2.7555 1.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4300 -1.6786 1.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5013 -1.5432 -2.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4836 -7.3446 -2.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0650 -7.8721 -1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4922 -6.2745 0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3453 -4.1254 0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9430 -2.7987 -3.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4496 -5.1714 -5.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9987 -6.7919 -8.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8927 -5.4248 -7.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9416 -2.7325 -5.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8885 -4.2111 -5.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8733 -3.5340 -4.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7245 -2.3669 -1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6652 -1.2795 0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2484 -0.6600 -0.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 36 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 37 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 38 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 39 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 30 1 0 0 0 0 26 27 2 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > ZINC02411712 $$$$ ZINC02412502 -OEChem-08230709463D 49 52 0 0 0 0 0 0 0999 V2000 3.9646 2.6319 4.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0343 1.7571 2.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7934 0.6017 2.9676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8612 -0.1980 1.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 0.1553 0.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4048 1.3083 0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3362 2.1078 1.8096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5203 1.7590 -0.7720 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7925 0.6079 -1.1777 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8884 3.0013 -0.4951 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6413 2.0515 -1.9553 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5410 3.0972 -1.8147 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5838 3.2599 -2.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4444 4.2494 -2.6368 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3324 5.1079 -1.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2371 6.1711 -1.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1023 7.0301 -0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0771 6.8697 0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1821 5.8493 0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2902 4.9450 -0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4171 3.9361 -0.8074 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6996 2.3717 -3.8179 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6422 2.6030 -4.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9532 3.9034 -5.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8889 4.1290 -6.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5082 3.0607 -6.8158 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 1.7640 -6.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2654 1.5326 -5.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6792 3.3479 -8.0648 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2410 -0.7164 -0.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1348 2.3103 4.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8971 2.5500 4.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8115 3.6681 3.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3361 0.3259 3.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4568 -1.0988 1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7408 3.0088 1.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6686 1.4913 -2.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0368 6.3074 -2.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7999 7.8469 -0.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9905 7.5636 1.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3917 5.7367 1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1265 1.5903 -3.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4669 4.7373 -4.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1346 5.1399 -6.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6813 0.9323 -6.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0225 0.5205 -5.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0035 -0.3286 -1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4986 -1.7343 -0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2748 -0.7168 -1.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 5 6 2 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 36 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 12 21 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 M END > ZINC02412502 $$$$ ZINC02413774 -OEChem-08230709463D 49 52 0 0 0 0 0 0 0999 V2000 0.9172 6.2486 1.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2282 5.5222 0.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3069 6.2346 0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3605 5.5719 -0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3382 4.1958 -0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2560 3.4771 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2019 4.1456 0.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2304 2.0846 0.0192 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0226 1.4251 -0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0134 0.0098 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1521 -0.6283 -0.3267 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2849 0.0669 -0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5113 -0.5906 -0.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6481 0.1375 -0.8773 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6126 1.5294 -0.8818 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4404 2.1998 -0.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2489 1.4817 -0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0823 2.1194 -0.3351 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1577 -0.7088 0.0329 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1213 -2.3644 0.0389 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4533 -2.7990 0.2762 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3847 -2.7585 -1.1106 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1730 -2.8596 1.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7956 -3.0733 2.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0525 -3.4627 3.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3137 -3.6382 3.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9372 -3.4241 2.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1919 -3.0398 1.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6528 -3.6449 2.2738 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5341 6.3524 -0.7793 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7239 6.3408 2.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8394 5.6888 1.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0167 7.2417 1.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3267 7.3109 0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1611 3.6790 -0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6391 3.5895 1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0569 1.5790 0.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5532 -1.6698 -0.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5896 -0.3718 -1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5270 2.0850 -1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4273 3.2797 -0.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9983 -0.2417 0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8629 -2.9363 2.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5394 -3.6301 4.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8942 -3.9428 4.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6775 -2.8768 0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2862 6.4576 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1995 7.3400 -1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9655 5.8241 -1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 9 18 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 15 16 2 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 20 21 2 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 26 27 2 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 M END > ZINC02413774 $$$$ ZINC02416305 -OEChem-08230709463D 49 52 0 0 0 0 0 0 0999 V2000 -3.1720 1.3141 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7823 1.8954 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6843 1.0576 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5900 1.5908 -0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7668 2.9618 -0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3306 3.7993 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6053 3.2659 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1052 5.5466 0.0133 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2617 6.0962 0.6296 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2059 5.7797 0.5090 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1156 6.0648 -1.5595 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2671 5.9424 -2.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2712 6.3869 -3.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3581 6.2759 -4.4019 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4680 5.7389 -3.8739 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6390 5.6094 -4.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7534 5.0604 -4.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7495 4.6239 -2.7571 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6311 4.7343 -1.9873 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4640 5.2951 -2.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3485 5.4086 -1.7937 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1231 6.9423 -4.2126 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0849 7.2751 -5.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7839 6.5089 -6.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7482 6.8429 -7.8333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0086 7.9334 -8.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6927 8.6951 -7.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6565 8.3690 -5.9972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4965 9.8821 -7.8036 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0431 8.3836 -10.0923 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.4646 1.1527 1.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8706 2.0055 -0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1859 0.3637 -0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8225 -0.0134 -0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4475 0.9364 -0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7625 3.3785 -0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4628 3.9203 0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6839 6.4540 -1.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6559 5.9435 -5.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6522 4.9620 -4.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6455 4.1922 -2.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6419 4.3912 -0.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6532 7.0997 -3.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3577 5.6551 -6.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2943 6.2499 -8.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2045 8.9637 -5.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5116 9.5632 -8.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0329 10.3091 -8.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5265 10.6324 -7.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 5 6 2 0 0 0 0 5 36 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 37 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 38 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 39 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 27 2 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > ZINC02416305 $$$$ ZINC02419312 -OEChem-08230709463D 49 52 0 0 0 0 0 0 0999 V2000 -5.4473 -4.4469 -2.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2901 -2.9514 -2.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6945 -2.1425 -3.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5503 -0.7710 -3.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0073 -0.2075 -2.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5982 -1.0165 -1.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7420 -2.3885 -1.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9000 -0.2988 0.3965 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5168 -1.3769 1.2392 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7989 0.7169 0.8201 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5033 0.4653 -0.0593 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4397 -0.2727 -0.5562 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2075 0.3674 -0.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8088 -0.3210 -1.3096 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6790 -1.6385 -1.5249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7497 -2.3950 -2.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5911 -3.7305 -2.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3792 -4.3598 -1.9727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6801 -3.6566 -1.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5529 -2.2783 -1.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5819 -1.5644 -0.7682 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0718 1.7294 -0.6056 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1671 2.3486 -0.7909 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2290 3.6568 -1.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4546 4.2664 -1.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6202 3.5770 -1.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5628 2.2739 -0.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3388 1.6597 -0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0287 1.4125 -0.3440 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.8562 1.2884 -1.9942 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4220 -4.7367 -1.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3707 -4.7515 -3.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6629 -4.9341 -1.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1227 -2.5824 -4.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8659 -0.1392 -4.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4264 -3.0203 -0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4292 1.4291 0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6953 -1.9196 -2.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4168 -4.3091 -2.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2775 -5.4199 -2.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6145 -4.1575 -1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8378 2.2525 -0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3194 4.1962 -1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5028 5.2832 -1.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5774 4.0565 -1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2940 0.6442 -0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9036 1.5882 -2.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6710 1.7735 -2.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8849 1.5855 -0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 5 6 2 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 36 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 12 21 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 26 27 2 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 M END > ZINC02419312 $$$$ ZINC02420304 -OEChem-08230709463D 52 55 0 0 0 0 0 0 0999 V2000 3.3182 -1.6873 4.8285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5033 -1.2668 3.6326 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1226 -1.0511 2.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3746 -0.6700 1.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0085 -0.4947 1.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3894 -0.7108 2.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1369 -1.0971 3.7524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4618 -1.3327 5.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0558 -0.0029 0.0405 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2740 -0.4425 0.2802 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7918 -0.3943 -1.1104 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0133 1.6525 0.0347 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1815 2.3754 -0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1402 3.7906 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2424 4.4890 -0.3364 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4111 3.8556 -0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5998 4.5780 -0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7745 3.9119 -0.8856 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8149 2.5202 -0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6808 1.7879 -0.6999 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4522 2.4409 -0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3231 1.7416 -0.3235 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0688 4.4457 0.0265 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0988 5.8381 0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9562 6.5101 0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9271 7.8866 0.8511 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1557 8.5968 0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2121 7.9307 -0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1856 6.5523 -0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2685 8.6274 -0.7057 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1865 10.0984 0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3703 -2.7754 4.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3249 -1.2782 4.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8486 -1.3127 5.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1903 -1.1840 2.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8577 -0.5055 0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6783 -0.5782 2.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1544 -2.3760 5.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1572 -1.1030 5.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4144 -0.6894 5.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8293 2.1165 0.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5830 5.6579 -0.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6869 4.4709 -1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7581 2.0143 -1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7266 0.7089 -0.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8932 3.9371 0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8007 5.9565 1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7491 8.4089 1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0092 6.0324 -0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 10.3759 1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8320 10.4860 0.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7557 10.5195 -0.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 36 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 8 38 1 0 0 0 0 8 39 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 13 1 0 0 0 0 12 41 1 0 0 0 0 13 22 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 23 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 42 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 19 20 2 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 23 46 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 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 28 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > ZINC02420304 $$$$ ZINC02420443 -OEChem-08230709463D 50 53 0 0 0 0 0 0 0999 V2000 0.3195 10.4670 1.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9567 9.8747 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4530 10.1938 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2956 10.4805 -1.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7616 8.3804 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5175 7.8528 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7031 6.4859 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4031 5.6345 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 6.1734 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8623 7.5422 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2117 4.1689 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9108 3.7025 0.0307 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2818 3.3497 0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1019 1.9717 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0150 1.2570 0.0090 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1272 -0.6908 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3118 0.6518 -0.0165 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3523 -2.1809 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4136 -2.6693 -1.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3966 -3.1761 -2.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 -3.5110 -3.4166 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2746 -3.8963 -4.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1692 -3.2206 -3.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5927 -2.6751 -2.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9208 -2.2778 -2.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8033 -2.4179 -3.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3897 -2.9522 -4.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0853 -3.3577 -4.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7905 10.0355 2.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4606 11.5479 1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7465 10.2398 1.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9069 9.7718 -0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5941 11.2746 0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9240 9.7622 0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7704 10.2533 -1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4367 11.5613 -1.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7495 10.0586 -2.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3724 8.5127 0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7020 6.0753 0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5509 5.5202 0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8580 7.9605 0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1775 3.7219 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2914 -2.4102 0.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5315 -2.6761 0.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6134 -3.3012 -1.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2499 -1.8615 -1.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8308 -2.1106 -3.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0988 -3.0566 -5.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7727 -3.7707 -5.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 4 38 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 39 1 0 0 0 0 7 8 1 0 0 0 0 7 40 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 25 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 27 28 2 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 M END > ZINC02420443 $$$$ ZINC02424742 -OEChem-08230709463D 50 53 0 0 0 0 0 0 0999 V2000 -3.5712 6.5144 4.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1933 6.6765 3.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0583 5.6010 2.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3026 4.3093 2.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6869 4.1445 4.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8161 5.2760 4.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9230 2.9150 4.5645 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8015 1.8688 3.7739 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4115 2.0332 2.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1767 3.2349 1.9386 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2813 0.9221 1.6033 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8319 1.1091 0.0205 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6642 2.1258 -0.5206 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7615 -0.1955 -0.5385 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1898 1.7477 0.0171 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 1.1688 1.7934 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1153 3.1478 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6445 3.4477 0.0268 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0516 0.5978 4.2693 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4555 0.4226 5.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6668 -1.0652 5.9537 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0823 -1.2455 7.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3479 -1.3199 7.6522 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9132 -1.4890 9.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8255 -1.9781 9.9909 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5913 -1.0831 9.8217 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0028 -1.3335 8.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6713 7.3823 5.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0049 7.6686 2.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7648 5.7414 1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1088 5.1648 5.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4536 0.0355 1.9571 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 2.1203 1.2826 -0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9267 3.8606 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9591 -0.1751 3.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6761 0.8119 6.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3848 0.9630 5.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4463 -1.4545 5.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7375 -1.6056 5.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0402 -1.2568 6.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3011 -0.5328 9.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7223 -2.2188 9.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1863 -1.9144 11.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5652 -3.0098 9.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8814 -0.0368 9.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8524 -1.3300 10.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5508 -2.3248 8.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2394 -0.5837 8.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 2 3 2 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 31 1 0 0 0 0 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 15 19 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 22 41 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 42 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > ZINC02424742 $$$$ ZINC02425339 -OEChem-08230709463D 49 52 0 0 0 0 0 0 0999 V2000 1.3404 -2.7219 7.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3590 -4.1141 7.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2557 -4.8045 5.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1286 -4.1071 4.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1098 -2.6919 4.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2185 -2.0134 5.9383 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9884 -2.0165 3.5615 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8874 -2.6741 2.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9003 -4.0896 2.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0248 -4.7646 3.5367 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7869 -4.7694 1.2094 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8014 -6.4253 1.1893 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6426 -6.8163 -0.1676 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9145 -6.8312 1.9738 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6411 -6.9693 2.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8185 -7.1756 1.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9503 -7.6032 2.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9057 -7.8245 3.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7282 -7.6179 4.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5940 -7.1952 3.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6713 -7.8961 5.7881 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7619 -1.9757 1.2335 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7421 -0.5109 1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0187 1.5258 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 2.0553 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1567 1.5485 1.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1775 0.0187 1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4235 -2.1966 8.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4570 -4.6539 8.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2712 -5.8844 5.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2052 -0.9338 5.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6991 -4.2751 0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8538 -7.0028 0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8695 -7.7648 1.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7900 -8.1590 3.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3269 -7.0380 3.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6873 -2.4572 0.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2319 -0.1594 2.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0205 -0.3814 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5459 1.8868 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5289 1.8773 0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9269 1.7038 -0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4019 3.1452 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6465 1.9000 2.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1793 1.9258 1.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7046 -0.3424 2.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6876 -0.3328 0.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 2 3 2 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 31 1 0 0 0 0 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 28 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > ZINC02425339 $$$$ ZINC02425433 -OEChem-08230709463D 49 52 0 0 0 0 0 0 0999 V2000 1.9828 5.8772 -0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7233 6.4693 -0.5103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4029 5.7114 -0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2972 4.3136 -0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9832 3.7115 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1222 4.5242 -0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0948 2.3771 -0.2825 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0125 1.6351 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2684 2.2368 -0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3915 3.5462 -0.2070 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4003 1.4428 -0.0316 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8886 2.1440 0.1572 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0076 3.1252 -0.8638 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8216 1.0827 0.3063 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8646 3.0126 1.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9974 4.3883 1.7069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9785 5.0703 2.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8267 4.3752 4.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6935 3.0000 4.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7186 2.3172 2.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5590 0.5887 2.8561 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.1459 6.7981 2.9317 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1278 0.2551 -0.0967 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4509 -0.3727 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8806 -0.5648 -1.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2623 -1.2205 -1.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2026 -2.5808 -0.9361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7729 -2.3886 0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3911 -1.7329 0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8612 6.4990 -0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6380 7.5443 -0.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3736 6.1840 -0.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1053 4.0782 -0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3202 0.4767 -0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1163 4.9308 0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8120 4.9076 5.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5747 2.4575 5.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6675 -0.2943 -0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1717 0.2661 0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1597 -1.2037 -2.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9231 0.4042 -2.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9832 -0.5817 -1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5685 -1.3574 -2.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1870 -3.0479 -0.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4818 -3.2196 -1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4937 -1.7498 1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7304 -3.3577 1.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0850 -1.5961 1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6703 -2.3718 0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 2 3 2 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 3 32 1 0 0 0 0 4 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 33 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 12 13 2 0 0 0 0 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 35 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 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 24 29 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > ZINC02425433 $$$$ ZINC02426680 -OEChem-08230709463D 48 50 0 0 0 0 0 0 0999 V2000 7.0343 2.7373 7.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5524 3.0787 7.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4024 4.2092 8.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9755 3.5252 6.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0117 2.3546 5.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4593 2.7822 3.8629 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3880 1.8860 2.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8533 2.3038 1.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7851 1.4644 0.5522 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2201 0.2042 0.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1583 -0.7093 -0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6067 -1.9836 -0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1274 -2.3960 1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 -1.5361 2.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7494 -0.2150 1.9446 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8129 0.6502 2.9678 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4041 3.6068 1.4104 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6675 4.0677 0.0007 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3765 5.4527 0.1284 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6624 3.0997 -0.2677 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8639 3.9208 -1.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6743 3.0072 -2.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6138 2.8916 -3.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7407 3.6947 -3.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9331 4.6040 -2.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9932 4.7196 -1.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2317 5.8668 0.0083 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3756 1.7441 -4.5936 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.4453 2.4192 8.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1411 1.9319 6.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5722 3.6177 6.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0146 2.1983 7.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3467 4.4524 8.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8134 3.8910 9.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9403 5.0896 8.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5693 4.3499 5.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9450 3.8527 6.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4179 1.5299 5.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0422 2.0271 5.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1434 3.6922 3.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7571 -0.4027 -1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5579 -2.6833 -1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4763 -3.4115 1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6088 -1.8692 3.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5213 4.2482 2.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7924 2.3838 -2.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4720 3.6076 -4.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8148 5.2276 -2.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 5 6 1 0 0 0 0 5 38 1 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 16 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 42 1 0 0 0 0 13 14 2 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 44 1 0 0 0 0 15 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 2 0 0 0 0 18 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 46 1 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 24 25 2 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 M END > ZINC02426680 $$$$ ZINC02434777 -OEChem-08230709463D 52 55 0 0 0 0 0 0 0999 V2000 -0.6111 -4.4422 -2.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3141 -4.1908 -0.9369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0197 -4.8425 -0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2352 -2.7070 -0.6854 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1050 -2.1118 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0351 -0.7525 0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0900 0.0173 -0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7784 -0.5829 -1.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 -1.9438 -1.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 1.3931 0.0097 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2164 2.0285 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2797 3.4382 0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4436 4.0534 0.1685 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5763 3.3401 0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8294 3.9730 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9655 3.2268 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9033 1.8406 -0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7046 1.1939 -0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5130 1.9310 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3210 1.3162 -0.0504 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1087 4.1754 0.2372 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1769 5.8245 0.3722 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1669 6.2842 0.4170 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1143 6.1093 1.4015 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8705 6.4416 -1.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0459 6.7677 -2.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5892 7.2527 -3.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9575 7.4115 -3.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7832 7.0849 -2.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2382 6.6048 -1.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5016 7.2846 -2.5590 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6682 -5.5154 -2.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5613 -3.9780 -2.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1846 -4.0124 -3.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1099 -4.6206 -0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2312 -4.6634 0.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9626 -5.9157 -0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8154 -4.4127 -1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8394 -2.7108 0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7142 -0.2884 1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5116 0.0133 -1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3853 -2.4119 -2.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8286 1.9047 0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8923 5.0475 0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9276 3.7172 0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8177 1.2703 -0.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6710 0.1181 -0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7503 3.7252 0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0233 6.6438 -2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0555 7.5080 -4.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3819 7.7908 -4.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8819 6.3539 -0.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 35 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 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 20 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 21 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 20 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 24 2 0 0 0 0 22 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 28 29 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 52 1 0 0 0 0 M END > ZINC02434777 $$$$ ZINC02435318 -OEChem-08230709463D 48 50 0 0 0 0 0 0 0999 V2000 2.3792 9.4835 -7.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1429 8.6235 -7.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1555 7.4067 -8.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1560 8.1548 -5.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1396 7.4002 -5.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1271 6.9514 -4.2104 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2035 6.2408 -3.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1869 5.8091 -2.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2048 5.1385 -1.8550 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2619 4.8581 -2.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3596 4.1448 -2.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4215 3.8726 -2.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4355 4.2924 -4.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3876 4.9864 -4.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2761 5.2848 -3.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2324 5.9670 -4.4756 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0942 6.0994 -1.5493 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0725 5.6029 0.0303 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3176 5.9905 0.5950 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1728 6.0226 0.5709 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0498 3.8410 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1564 3.1654 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1750 1.7834 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2197 1.7513 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2377 3.1348 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7115 0.8634 0.0189 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2782 8.8954 -7.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3698 9.8174 -8.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3702 10.3503 -6.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2439 9.2116 -7.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0546 6.8187 -8.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2748 6.7940 -8.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1462 7.7406 -9.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2367 9.0191 -5.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0078 7.4941 -5.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2202 6.5359 -6.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9914 8.0609 -5.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6342 7.1513 -3.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3622 3.8135 -1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2643 3.3241 -2.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2886 4.0644 -4.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4118 5.3062 -5.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6573 6.5933 -1.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0844 3.7178 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1175 1.2561 -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 -2.1798 3.6627 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 6 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 39 1 0 0 0 0 7 16 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 41 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 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 20 2 0 0 0 0 18 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 25 2 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 48 1 0 0 0 0 M END > ZINC02435318 $$$$ ZINC02436246 -OEChem-08230709463D 52 55 0 0 0 0 0 0 0999 V2000 -5.4489 -4.4455 -2.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2914 -2.9501 -2.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6967 -2.1405 -3.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5522 -0.7691 -3.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0080 -0.2064 -2.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5980 -1.0161 -1.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7421 -2.3880 -1.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8983 -0.2994 0.3951 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5149 -1.3781 1.2370 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7964 0.7165 0.8200 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 0.4642 -0.0614 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4385 -0.2741 -0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2062 0.3656 -0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8096 -0.3231 -1.3135 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6793 -1.6406 -1.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7495 -2.3975 -2.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5904 -3.7329 -2.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3784 -4.3618 -1.9761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6804 -3.6583 -1.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5527 -2.2800 -1.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5813 -1.5658 -0.7708 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0698 1.7274 -0.6083 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1692 2.3462 -0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3414 1.6567 -0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5650 2.2679 -0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6255 3.5695 -1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4596 4.2626 -1.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2312 3.6532 -1.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5220 5.5340 -1.8945 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9627 4.2353 -1.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8566 1.2895 -1.9936 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4233 -4.7354 -1.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3733 -4.7494 -3.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6640 -4.9332 -1.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1258 -2.5798 -4.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8685 -0.1366 -4.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4259 -3.0204 -0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4272 1.4280 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6952 -1.9224 -2.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4158 -4.3117 -2.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2763 -5.4219 -2.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6149 -4.1588 -1.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8354 2.2507 -0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2956 0.6416 -0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4759 1.7301 -0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3217 4.1934 -1.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2576 4.7409 -0.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7086 3.4830 -1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8890 4.9637 -2.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9041 1.5893 -2.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6715 1.7751 -2.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8848 1.5860 -0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 36 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 37 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 38 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 39 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 27 2 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > ZINC02436246 $$$$ ZINC02440158 -OEChem-08230709463D 53 56 0 0 0 0 0 0 0999 V2000 3.3180 -1.6873 4.8288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -1.2667 3.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1225 -1.0511 2.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3745 -0.6700 1.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0085 -0.4947 1.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3893 -0.7107 2.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1367 -1.0970 3.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4616 -1.3326 5.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0558 -0.0029 0.0406 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2740 -0.4425 0.2803 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7918 -0.3943 -1.1102 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0133 1.6525 0.0348 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1815 2.3754 -0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1402 3.7906 -0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2425 4.4890 -0.3363 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4113 3.8556 -0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6001 4.5779 -0.7058 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7748 3.9117 -0.8845 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8152 2.5200 -0.8805 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6810 1.7879 -0.6978 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4524 2.4409 -0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3231 1.7416 -0.3232 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0685 4.4456 0.0265 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0985 5.8402 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9566 6.5110 0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9286 7.8875 0.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1571 8.6000 0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2146 7.9306 -0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1858 6.5535 -0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5732 8.8232 -0.8435 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1858 9.9553 0.4769 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9360 10.5786 1.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3701 -2.7753 4.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3248 -1.2781 4.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8484 -1.3126 5.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1902 -1.1840 2.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8577 -0.5055 0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6784 -0.5782 2.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1542 -2.3759 5.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1570 -1.1029 5.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4146 -0.6893 5.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8293 2.1165 0.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5832 5.6578 -0.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6872 4.4707 -1.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7584 2.0141 -1.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7269 0.7088 -0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8929 3.9370 0.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8004 5.9564 1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7507 8.4091 1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0086 6.0324 -0.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8412 10.3499 0.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 11.6579 1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0367 10.2034 2.1239 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 7 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 4 37 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 38 1 0 0 0 0 7 8 1 0 0 0 0 8 39 1 0 0 0 0 8 40 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 13 1 0 0 0 0 12 42 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 23 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 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 23 24 1 0 0 0 0 23 47 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 27 28 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 50 1 0 0 0 0 31 32 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 M END > ZINC02440158 $$$$ ZINC02448927 -OEChem-08230709463D 49 52 0 0 0 0 0 0 0999 V2000 4.4766 4.8436 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2827 3.9241 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 2.6371 0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 1.7935 0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0904 2.2357 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9739 3.5290 -0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0702 4.3691 -0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9448 5.7723 -1.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3833 0.0096 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1581 0.0193 -0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9498 -0.8543 -0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7975 -2.1506 -0.2312 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4149 -2.6466 -0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6025 -4.0249 -0.7105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8433 -4.5043 -1.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9329 -3.6452 -1.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7870 -2.3027 -0.9409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5225 -1.7733 -0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3527 -0.4543 -0.4632 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2032 -0.3415 0.2404 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5026 -1.3588 0.3784 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6203 -0.5470 0.7114 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4851 -2.1978 -0.7683 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2041 -2.3996 1.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6328 -2.0142 3.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3998 -2.8305 4.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7376 -4.0327 3.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3081 -4.4186 2.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5467 -3.6036 1.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4769 -5.9284 2.4859 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5057 5.3992 0.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3885 4.2553 -0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3992 5.5415 -0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3505 2.2929 0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4019 0.7900 0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0270 3.8774 -0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6555 6.4448 -0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 6.0906 -1.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1860 5.7963 -1.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9080 1.7456 0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2340 -4.7026 -0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9837 -5.5652 -1.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9070 -4.0487 -1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6409 -1.6478 -1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3188 0.6130 0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1502 -1.0751 3.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7356 -2.5293 5.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5560 -4.6706 4.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2155 -3.9064 0.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 5 6 2 0 0 0 0 5 9 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 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 40 1 0 0 0 0 10 19 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 21 22 2 0 0 0 0 21 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 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 27 28 2 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 49 1 0 0 0 0 M END > ZINC02448927 $$$$ ZINC02459116 -OEChem-08230709463D 48 51 0 0 0 0 0 0 0999 V2000 -3.7766 3.6340 7.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8807 2.5805 7.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2657 2.1606 5.9866 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5486 2.8003 4.7811 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4479 3.8649 4.7574 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0616 4.2723 5.9245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8906 2.3538 3.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1638 2.9746 2.4013 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6010 2.6076 1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7084 1.5667 1.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4298 0.9261 2.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0342 1.3431 3.5730 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7096 -0.4166 2.5258 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6477 -0.8040 4.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5721 -1.9573 4.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2100 -2.4672 3.6901 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7005 -2.4638 5.9594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9694 -1.8730 6.9971 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0866 -2.3542 8.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9387 -3.4169 8.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6752 -4.0069 7.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5588 -3.5354 6.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5078 -5.0474 7.7986 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0547 -3.8829 9.8240 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7438 1.5881 -1.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9493 3.1013 -1.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9770 3.3536 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2558 3.9591 8.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6622 2.0856 8.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5669 1.3375 6.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6674 4.3671 3.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7619 5.0943 5.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9347 -0.0040 4.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3711 -1.0751 4.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3101 -1.0433 6.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5183 -1.9010 9.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1286 -3.9914 5.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4095 -4.7810 8.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7490 -3.4506 10.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0110 1.4601 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1460 1.3773 -2.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7110 1.0923 -1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0047 3.5769 -0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3126 3.5080 -2.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0191 4.4212 0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9569 3.0152 -0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 2 3 2 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 31 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 28 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 28 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > ZINC02459116 $$$$ ZINC02462857 -OEChem-08230709463D 59 62 0 1 0 0 0 0 0999 V2000 2.1692 2.7264 5.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4481 1.3724 4.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1632 0.8403 3.9826 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3727 0.8056 4.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7411 1.7646 2.8387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4101 -0.5673 3.4362 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2532 -0.5463 2.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7232 -1.5164 4.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6697 -1.4558 5.5582 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2135 -1.0346 2.7319 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3121 -2.0163 1.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4070 -2.4485 1.4994 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8509 -2.5429 1.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7600 -3.3688 1.8056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7639 -3.6805 0.9278 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5442 -3.0469 -0.3181 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3268 -2.2982 -0.1966 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5884 -2.6579 -0.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5918 -0.8305 -0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8215 -0.3108 -0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0853 1.0435 -0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1197 1.8873 -0.7963 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8397 1.3864 -1.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5712 0.0087 -0.8902 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7109 -0.4912 -1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6748 0.3517 -1.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4109 1.7065 -1.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1813 2.2259 -1.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6754 -3.8596 3.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4409 -4.2275 3.7358 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3678 -4.6805 5.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5168 -4.7808 5.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7447 -4.4224 5.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8302 -3.9631 3.9745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4175 -5.3588 7.4372 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8199 3.4306 4.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4046 2.6077 6.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0846 3.1054 5.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7975 0.6682 5.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2128 1.4910 3.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5316 1.7993 2.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1742 1.3856 2.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5653 2.7675 3.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8115 -2.5348 4.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6617 -1.2203 5.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8018 -2.0336 6.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6499 -0.6374 2.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5187 -4.2548 1.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6042 -0.9580 0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0694 1.4304 -0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3387 2.9349 -0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9299 -1.5387 -1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6592 -0.0350 -1.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 2.3538 -2.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0087 3.2777 -1.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4550 -4.1536 3.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5867 -4.9614 5.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6370 -4.5026 5.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7883 -3.6842 3.5612 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 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 44 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 17 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 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 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 28 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 28 2 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 32 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 M END > ZINC02462857 $$$$ ZINC02466871 -OEChem-08230709463D 47 50 0 0 0 0 0 0 0999 V2000 -11.1320 -12.1716 -0.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2118 -10.9523 -0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7564 -11.4168 -0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8361 -10.1976 -0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4769 -10.6314 -0.3471 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5242 -9.6647 -0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1847 -10.0166 -0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2166 -9.0355 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5843 -7.6964 -0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9257 -7.3451 -0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8922 -8.3272 -0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6033 -6.7010 -0.0088 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4086 -6.8785 -0.6068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1512 -7.9372 -1.1502 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4202 -5.7982 -0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8295 -5.7874 -1.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6297 -4.6462 -1.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0492 -3.5566 -0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5533 -4.1709 0.1173 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6894 -2.4204 -0.1584 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9224 -2.2446 -0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5739 -1.0150 -0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8349 -0.8332 -0.8983 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4639 -1.8742 -1.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 -3.0471 -1.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5592 -3.2441 -1.3164 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9551 -4.4293 -1.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5330 -5.3101 -2.1441 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9992 -12.7905 0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1688 -11.8406 -0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8837 -12.7521 -1.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4601 -10.3718 0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3446 -10.3334 -1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5081 -11.9974 -1.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6236 -12.0358 0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0845 -9.6170 0.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9690 -9.5786 -1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8989 -11.0581 -0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1738 -9.3095 -0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2127 -6.3040 -0.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9352 -8.0541 -0.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7835 -5.8836 0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2007 -6.6593 -1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0778 -0.2224 0.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3467 0.1050 -0.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4639 -1.7364 -1.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3221 -3.8420 -2.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 5 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 15 19 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 17 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 2 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 M END > ZINC02466871 $$$$ ZINC02480687 -OEChem-08230709463D 48 51 0 0 0 0 0 0 0999 V2000 7.9594 -0.4373 1.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8148 -1.6661 0.6254 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0451 -1.3139 -0.5544 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8254 -2.2917 -1.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2653 -3.4082 -1.2614 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0543 -2.0080 -2.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5385 -1.5783 -3.8733 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5298 -1.4326 -4.7383 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3483 -1.7509 -4.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5933 -2.1292 -2.8536 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5441 -2.5177 -2.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2575 -2.5333 -2.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9711 -2.1607 -3.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0219 -1.7620 -4.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7282 -1.3883 -5.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4378 -1.4089 -6.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4033 -1.7964 -5.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6535 -2.1655 -4.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2233 -2.9225 -1.6062 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2865 -2.5339 0.0023 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5361 -3.0073 0.4858 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 -2.9403 0.5673 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3375 -0.7760 0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1612 -0.0544 0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2007 1.3245 0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 1.9824 0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5942 1.2600 0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5537 -0.1189 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4722 3.8689 0.4026 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.9895 -1.3078 -4.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4727 0.3544 0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9713 -0.0893 1.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5372 -0.7016 2.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3015 -2.4578 1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8029 -2.0140 0.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7571 -2.8072 -0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5217 -1.0861 -6.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2143 -1.1212 -7.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6119 -1.8048 -5.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1590 -2.4645 -3.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4678 -3.4206 -1.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7887 -0.5682 0.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7184 1.8884 0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5444 1.7732 0.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4724 -0.6831 0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -0.9759 -5.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3622 -0.5314 -3.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5675 -2.2205 -4.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 34 1 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 10 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 30 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 36 1 0 0 0 0 12 13 2 0 0 0 0 12 19 1 0 0 0 0 13 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 17 18 2 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 20 21 2 0 0 0 0 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 42 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 M END > ZINC02480687 $$$$ ZINC02481585 -OEChem-08230709463D 54 57 0 0 0 0 0 0 0999 V2000 6.6989 6.7142 -3.9943 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6733 7.5803 -3.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2789 7.3136 -3.8308 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6887 7.2360 -1.7695 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3504 5.8217 -1.5915 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3026 5.2910 -0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5404 5.9864 0.6161 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9635 3.8729 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8645 2.7037 -0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0842 1.6685 0.0283 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9209 1.9711 0.1226 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7056 3.2918 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4102 3.9863 0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3383 5.3689 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1151 6.0210 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0507 5.3436 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0536 3.9451 0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1716 3.2370 0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1728 1.8435 0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0052 1.1835 0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2124 1.8761 0.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2492 3.2319 0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3394 2.7019 -0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1206 3.6013 0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4923 3.5953 0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0934 2.6987 -0.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3245 1.8040 -1.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9505 1.7963 -1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9865 0.6674 -2.0761 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0265 9.0573 -3.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0121 9.3789 -4.8384 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4473 5.6620 -3.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6879 6.9595 -5.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6923 6.9042 -3.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5482 7.9306 -3.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2679 7.5589 -4.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0273 6.2614 -3.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9580 7.8530 -1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6821 7.4259 -1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1609 5.2673 -2.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2422 5.9406 -0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0872 7.0961 -0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9830 5.8869 0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1017 1.2944 0.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0029 0.1083 0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1327 1.3298 0.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1921 3.7560 0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6530 4.3020 1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0982 4.2917 0.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1675 2.6980 -0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7991 1.1069 -1.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2958 9.6743 -2.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0199 9.2472 -3.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2277 10.3016 -5.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 30 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 5 6 1 0 0 0 0 5 40 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 12 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 16 43 1 0 0 0 0 17 22 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 21 22 2 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 26 27 2 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 M END > ZINC02481585 $$$$ ZINC02484245 -OEChem-08230709463D 51 54 0 0 0 0 0 0 0999 V2000 7.9881 -1.3118 -4.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5370 -1.5810 -3.8737 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0528 -2.0108 -2.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5918 -2.1318 -2.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5423 -2.5200 -2.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2559 -2.5350 -2.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9694 -2.1626 -3.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6518 -2.1676 -4.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4014 -1.7984 -5.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4358 -1.4109 -6.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7263 -1.3905 -5.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0200 -1.7644 -4.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3468 -1.7534 -4.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5282 -1.4352 -4.7385 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2217 -2.9234 -1.6054 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2854 -2.5343 0.0029 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5348 -3.0082 0.4863 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0464 -2.9398 0.5683 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3373 -0.7764 0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1612 -0.0544 0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2007 1.3243 0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4188 1.9825 0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5960 1.2584 0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5541 -0.1202 0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4586 3.3303 0.3684 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8239 -2.2940 -1.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2635 -3.4105 -1.2611 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0438 -1.3158 -0.5551 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8133 -1.6675 0.6249 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3004 -1.4319 0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3666 -0.7990 1.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0870 -0.9806 -5.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3615 -0.5353 -3.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5655 -2.2248 -4.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7554 -2.8095 -0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1606 -2.4662 -3.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6138 -1.8066 -5.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2123 -1.1231 -7.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5197 -1.0884 -6.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4658 -3.4212 -1.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7889 -0.5681 0.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7184 1.8883 0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5467 1.7708 0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4722 -0.6853 0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6499 -2.7179 0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8781 -1.6959 1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6187 -2.0506 -0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4638 -0.3815 0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3072 -0.9668 1.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9443 -1.0630 2.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5300 0.2515 1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 14 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 26 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 35 1 0 0 0 0 6 7 1 0 0 0 0 6 15 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 36 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 10 11 2 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 16 17 2 0 0 0 0 16 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 41 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > ZINC02484245 $$$$ ZINC02568539 -OEChem-08230709463D 49 51 0 0 0 0 0 0 0999 V2000 -3.7518 7.0953 -4.9179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9427 6.5963 -3.7486 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4532 7.4757 -2.8303 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7029 7.0350 -1.7412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4386 5.7089 -1.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9312 4.7782 -2.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6899 5.2206 -3.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1564 4.3360 -4.4837 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9347 3.0433 -4.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1917 2.5010 -3.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6673 3.3463 -2.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8780 2.8207 -1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3428 3.5885 -0.4318 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7522 1.4902 -1.0327 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0233 1.0047 0.0157 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4894 2.1290 -5.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2655 0.7555 -5.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7877 -0.0929 -6.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5263 0.4198 -7.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7461 1.7876 -7.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2315 2.6407 -6.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0343 -0.4182 -8.2535 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7702 -1.8130 -8.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4173 -2.5922 -9.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7485 -2.2055 -10.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2418 -4.0930 -8.9967 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7685 9.1723 -3.0198 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.8072 7.1172 -4.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4241 8.1003 -5.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6092 6.4294 -5.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3268 7.7527 -1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8562 5.3784 -0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0301 1.4350 -3.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1794 0.8773 -1.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0191 -0.0043 0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9170 1.3702 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6875 0.3567 -4.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6185 -1.1569 -6.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3212 2.1831 -8.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4025 3.7042 -6.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6935 -1.9823 -8.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1845 -2.1526 -7.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4798 -2.3536 -9.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2095 -2.7606 -11.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8736 -1.1363 -10.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6860 -2.4441 -10.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7183 -4.3685 -8.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7028 -4.6481 -9.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1793 -4.3316 -8.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 27 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 32 1 0 0 0 0 6 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > ZINC02568539 $$$$ ZINC02594022 -OEChem-08230709463D 49 52 0 0 0 0 0 0 0999 V2000 -2.4303 0.5015 -7.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1983 0.9260 -6.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5678 0.7407 -6.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2759 1.1292 -5.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6163 1.6988 -4.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2426 1.8914 -4.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5341 1.5001 -5.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0418 1.7012 -5.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5715 2.4742 -3.2204 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4227 3.8153 -3.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8619 4.5258 -4.0615 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7078 4.3904 -2.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5070 5.7610 -1.9071 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9538 6.2903 -0.7302 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1944 7.0697 -0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3769 7.3686 0.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6344 6.7909 1.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4512 6.1360 0.5498 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6032 5.4180 0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5276 4.3981 1.8387 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6627 3.6915 2.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8788 4.0007 1.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9540 5.0161 0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8205 5.7266 0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9962 3.3046 1.9301 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2184 3.4479 -0.9997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6209 3.8515 -0.0155 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4455 2.1378 -1.1752 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0856 1.6776 -2.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3291 -0.0625 -2.3574 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1022 -0.5314 -7.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0723 0.5819 -8.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5610 1.1469 -7.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0851 0.2918 -7.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3452 0.9829 -5.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1693 1.9977 -3.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5398 0.8191 -5.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7382 1.8566 -6.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7682 2.5734 -4.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7765 6.4186 -2.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8271 7.3810 -1.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1817 7.9564 1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7662 6.8445 2.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5811 4.1574 2.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6041 2.8983 2.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9001 5.2535 0.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8799 6.5197 -0.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4856 3.6841 2.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6979 -0.4885 -1.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 5 6 2 0 0 0 0 5 36 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 29 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 16 17 2 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 49 1 0 0 0 0 M END > ZINC02594022 $$$$ ZINC02621250 -OEChem-08230709463D 45 48 0 0 0 0 0 0 0999 V2000 -12.8585 -2.0643 -0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9150 -3.2681 -0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5626 -2.8165 -0.1157 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5911 -3.7681 -0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9318 -5.1060 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9433 -6.0728 -0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6128 -5.7080 -0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2639 -4.3751 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2503 -3.3992 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8998 -2.0485 0.0626 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5659 -1.6672 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5058 -2.3969 -0.3141 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2610 -1.8120 -0.3489 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1340 -0.5237 -0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8291 -0.0596 0.2254 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6801 0.4713 -0.0683 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3474 -0.6881 -0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0303 0.0442 -0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0957 -0.6595 -0.7809 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1031 -0.0455 -1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3028 -0.0480 -0.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3193 -0.6657 -1.0642 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3379 1.3927 -0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5287 2.1162 -0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5043 3.4639 -0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3053 4.1041 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1180 3.4072 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 2.0401 -0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0298 1.3151 -0.2279 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.7208 -1.5237 0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6368 -1.4028 -1.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8901 -2.4088 -0.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0528 -3.8087 -1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1367 -3.9297 0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9701 -5.3944 -0.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2112 -7.1157 -0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8443 -6.4668 -0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2239 -4.0930 0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5876 -1.3784 0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5325 -1.1193 -1.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3141 -1.4833 0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 1.6238 -0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4255 4.0277 -0.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3044 5.1615 0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1920 3.9155 0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 36 1 0 0 0 0 7 8 2 0 0 0 0 7 37 1 0 0 0 0 8 9 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 39 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 29 2 0 0 0 0 18 19 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 26 2 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 27 28 2 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 M END > ZINC02621250 $$$$ ZINC02625071 -OEChem-08230709463D 48 52 0 0 0 0 0 0 0999 V2000 0.5122 5.0418 2.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6628 4.7924 3.9659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0321 3.7075 4.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7509 2.8682 3.7768 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9041 3.1165 2.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2646 4.2042 1.8376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6951 2.2703 1.6360 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2586 1.9386 0.0734 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0851 3.1914 -0.5744 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1670 0.9546 -0.4019 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3284 1.1751 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4712 1.9572 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7185 1.3732 0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8307 -0.0139 0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6717 -0.8015 0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4253 -0.1979 0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0876 -2.0854 0.3614 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4324 -2.0927 0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8876 -0.8697 0.2549 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2163 -3.2230 0.4314 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6031 -3.1238 0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1523 -2.0837 -0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5217 -1.9869 -0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3516 -2.9298 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8077 -3.9696 0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4351 -4.0671 0.8693 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9146 -4.8554 1.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1567 -4.4996 0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8610 -3.0466 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5417 1.5057 4.5060 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0066 5.8899 2.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2748 5.4463 4.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1518 3.5156 5.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3776 4.3972 0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4997 1.8772 2.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3831 3.0305 -0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 1.9864 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4693 -0.8007 0.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8062 -4.0875 0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5089 -1.3495 -0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9486 -1.1755 -1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0103 -4.8791 1.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0986 -4.6410 2.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6551 -5.9057 1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2338 -5.1519 -0.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0646 -4.5491 1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2480 -2.8616 -1.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2993 -2.3461 0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 2 3 2 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 3 33 1 0 0 0 0 4 5 2 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 7 35 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 14 19 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 29 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 42 1 0 0 0 0 27 28 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 28 29 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > ZINC02625071 $$$$ ZINC02628980 -OEChem-08230709463D 45 48 0 0 0 0 0 0 0999 V2000 -3.9720 2.8938 0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5568 2.3904 0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3130 1.0245 0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0359 0.5494 0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0317 1.4469 0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4126 0.9693 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4037 1.8915 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0864 3.2670 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9849 4.0845 -0.1337 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8198 3.6966 0.0618 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2119 2.8314 0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5177 3.2919 0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7230 -0.5053 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6964 -1.1085 -1.7008 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0725 -2.8237 -1.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3202 -3.5356 -0.4710 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5939 -4.8791 -0.5832 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6074 -5.4491 -1.7724 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2125 -4.0652 -2.8305 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8572 -6.7740 -2.1113 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0206 -7.7345 -1.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7685 -8.8784 -1.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9331 -9.8233 -0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3429 -9.6353 0.8809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5913 -8.4957 1.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4300 -7.5472 0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5016 -10.5687 1.8571 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2880 -11.7174 1.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4038 3.0086 -0.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5635 2.1796 1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9722 3.8573 1.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1383 0.3317 0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8524 -0.5149 0.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4322 1.5741 -0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7186 4.3530 0.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7105 -0.6739 0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9758 -1.0409 0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9183 -7.0328 -3.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2244 -9.0270 -2.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5181 -10.7109 -0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1325 -8.3501 2.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8451 -6.6598 0.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2959 -11.4033 1.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3344 -12.3802 2.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8337 -12.2451 0.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 12 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 33 1 0 0 0 0 5 11 2 0 0 0 0 5 6 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 34 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 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 20 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 27 28 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 M END > ZINC02628980 $$$$ ZINC02631209 -OEChem-08230709463D 50 52 0 0 0 0 0 0 0999 V2000 5.8489 -2.9705 0.9196 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5946 -3.2771 0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9423 -2.3969 -0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5448 -1.2072 -0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7967 -0.8860 -0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4600 -1.7693 0.5562 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8039 -1.4339 1.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3791 -2.2049 1.8163 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -0.2733 0.7204 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7230 0.0590 1.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1555 1.4201 0.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3170 1.3297 -0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7495 2.6908 -1.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0832 3.0950 -0.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9217 3.1854 0.7666 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4892 1.8243 1.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3401 -2.7961 -1.0261 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1804 -4.1987 -0.8633 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2194 -2.1572 -2.2897 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2370 -2.0746 -0.0237 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1828 -2.4299 1.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1104 -1.4446 2.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0574 -1.7987 3.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0764 -3.1336 4.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1484 -4.1173 3.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2017 -3.7690 1.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0097 -3.5750 5.6787 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3568 -3.6581 1.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1206 -4.2062 0.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0321 -0.5265 -1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2641 0.0450 -0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9324 0.3419 0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6939 0.0989 2.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4348 -0.7033 0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3984 2.1663 0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0741 0.5835 -1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3668 1.0418 -1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9924 3.4370 -1.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8645 2.6264 -2.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3913 4.0647 -1.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8403 2.3488 -0.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1646 3.9316 1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8718 3.4733 1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3741 1.8887 2.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2463 1.0781 1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6284 -1.4053 -0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0952 -0.4027 2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0057 -1.0329 4.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1631 -5.1583 3.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2575 -4.5372 0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 4 5 2 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 6 7 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 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 16 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 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 16 1 0 0 0 0 15 42 1 0 0 0 0 15 43 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 2 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > ZINC02631209 $$$$ ZINC02631839 -OEChem-08230709463D 44 47 0 0 0 0 0 0 0999 V2000 0.7098 -0.3101 0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 1.0339 0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6736 1.5334 1.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9988 1.1960 1.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6613 1.6480 2.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9979 2.4509 3.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6681 2.7922 3.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0103 2.3327 2.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6667 2.9143 4.6745 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2412 4.0782 5.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3088 4.9351 4.9372 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0464 6.0380 5.7165 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7220 6.2277 6.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8064 4.8082 6.8344 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5903 7.5326 8.0106 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2840 8.5978 7.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0679 9.7692 8.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8806 10.6839 7.9328 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9717 13.2985 9.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1098 11.7564 8.7258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9506 12.5881 8.4374 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2969 11.8829 9.9446 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4544 12.9486 10.8284 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3307 13.0149 11.9585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2749 12.0308 12.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4467 10.9703 11.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6624 10.8804 10.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7978 9.8525 9.3340 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2314 -0.6714 -0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4225 -0.1844 1.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0529 -1.0320 0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8103 1.7557 -0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6651 0.9082 -0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5150 0.5750 0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6950 1.3806 2.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1492 3.4159 4.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0235 2.5977 2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4277 2.4241 5.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 8.0277 7.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5803 8.9606 6.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1865 13.7171 10.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2111 13.8393 12.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8819 12.0984 13.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1842 10.2111 11.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 34 1 0 0 0 0 5 6 1 0 0 0 0 5 35 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 36 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 38 1 0 0 0 0 10 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 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 28 2 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 25 2 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 26 27 2 0 0 0 0 26 44 1 0 0 0 0 27 28 1 0 0 0 0 M END > ZINC02631839 $$$$ ZINC02635985 -OEChem-08230709463D 49 52 0 0 0 0 0 0 0999 V2000 0.1523 1.0706 0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8998 1.7343 1.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9451 3.0938 1.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0771 3.8428 0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0594 5.2470 0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0783 5.9459 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1289 5.2712 -0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1684 3.9130 -0.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1443 3.1678 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1591 1.7626 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0639 7.3445 0.0280 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2209 8.0293 0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2791 7.4368 0.1092 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1998 9.5314 0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9005 10.1533 0.3495 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7080 11.8996 0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6031 12.6201 0.5000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6802 13.9886 0.6191 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8583 14.5745 0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9572 13.1683 0.6285 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1635 15.9253 0.8247 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0872 16.9183 0.8692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6746 17.2875 -0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5506 18.3245 -0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0419 19.5767 0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 19.2075 1.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5785 18.1705 1.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1665 -0.0092 0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6884 1.1613 1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7645 3.5949 1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7472 5.7746 1.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9189 5.8379 -1.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9855 3.4070 -1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9654 1.2343 -0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2212 7.8215 -0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7107 9.9594 -0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6517 9.8160 1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0890 16.2106 0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2305 16.5020 1.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5314 17.7039 -1.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3246 16.3955 -1.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6939 17.9082 0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2567 18.5876 -1.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2411 20.3155 0.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8986 19.9931 -0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5977 18.7911 2.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8045 20.0995 2.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8724 17.9074 2.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4352 18.5868 1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 3 30 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 16 20 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 27 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > ZINC02635985 $$$$ ZINC02643930 -OEChem-08230709463D 52 55 0 0 0 0 0 0 0999 V2000 -6.3594 8.5043 1.7793 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9711 7.8739 1.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9842 6.5390 1.3020 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4258 5.3842 2.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2502 4.8433 2.9043 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5001 6.3353 -0.2685 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6756 7.5893 -0.9134 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1219 5.1455 -0.7342 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7666 6.0206 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3043 4.7198 -0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9488 4.4659 -0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0418 5.5259 -0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5158 6.8371 -0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8740 7.0755 -0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4100 5.2624 -0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4015 6.2167 -0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6220 5.5422 -0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3289 4.1912 -0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9863 4.0504 -0.0964 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2683 3.1467 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0022 2.0339 0.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8931 1.8533 1.7199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8413 2.6682 2.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9432 2.2074 3.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0888 0.9373 3.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1289 0.1207 3.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0438 0.5681 2.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1597 -0.0357 1.6933 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7595 0.7770 0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7569 0.5164 0.1577 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 0.3680 4.7872 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.3496 9.4975 2.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6278 8.5843 0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0900 7.8801 2.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7027 7.7939 2.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2405 8.4980 1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2267 5.6882 2.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7909 4.6064 1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5787 3.9841 3.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4492 4.5393 2.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8851 5.6211 3.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0066 3.9015 -0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5894 3.4502 -0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1796 7.6615 -0.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2419 8.0882 -0.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2608 7.2845 -0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6055 5.9872 -0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1970 3.2135 -0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7283 3.6574 1.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1231 2.8354 3.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2319 -0.8670 3.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4670 -0.9297 1.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 3 1 0 0 0 0 2 35 1 0 0 0 0 2 36 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 37 1 0 0 0 0 4 38 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 5 41 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 42 1 0 0 0 0 11 12 1 0 0 0 0 11 43 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 14 45 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 46 1 0 0 0 0 17 18 2 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 20 48 1 0 0 0 0 21 29 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 31 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 28 52 1 0 0 0 0 29 30 2 0 0 0 0 M END > ZINC02643930 $$$$ ZINC02646262 -OEChem-08230709463D 53 57 0 0 0 0 0 0 0999 V2000 -5.4202 3.9376 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5878 5.0425 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 4.8807 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6677 3.5977 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5132 2.4922 0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8816 2.6633 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6473 1.2566 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2196 1.7471 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2556 3.1404 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0616 3.8582 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1570 3.1781 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1745 1.7790 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 2.4216 3.9313 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4052 5.1437 0.0072 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7367 3.1956 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0963 4.3903 -0.0215 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4715 3.2888 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4208 1.9770 -0.0471 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6118 1.4941 -0.0605 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4861 2.4602 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7913 3.6381 -0.0558 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3101 4.9018 -0.0602 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9853 2.3078 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4086 1.5453 -1.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9307 1.3906 -1.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3762 0.6149 -0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9530 1.3774 1.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4309 1.5321 1.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4920 4.0699 0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0121 6.0356 0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5718 5.7460 0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5332 1.8020 0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8316 0.6584 0.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8486 0.6680 -0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0790 4.9380 0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1160 1.2501 -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 3.8049 2.6171 0.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7947 2.5746 -0.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4593 5.2347 0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1635 4.9404 -0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4508 3.2934 -0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9432 0.5597 -1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0912 2.0979 -2.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3961 2.3762 -1.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2322 0.8473 -2.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4606 0.5046 -0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9108 -0.3708 -0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4184 2.3630 1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2704 0.8247 2.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1294 2.0753 2.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9655 0.5464 1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 2 3 2 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 3 32 1 0 0 0 0 4 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 33 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 13 38 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 39 1 0 0 0 0 16 40 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 24 1 0 0 0 0 22 23 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 29 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > ZINC02646262 $$$$ ZINC02651433 -OEChem-08230709463D 46 48 0 0 0 0 0 0 0999 V2000 8.8707 14.8759 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6362 14.1562 0.0027 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7130 12.7986 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9529 12.1749 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0384 10.7954 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8859 10.0275 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6345 10.6501 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5541 12.0407 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3968 9.8330 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1709 10.4379 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0963 9.0087 0.0110 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3797 7.7646 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4689 8.5105 -0.0057 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2621 6.3801 -0.0052 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0421 5.8074 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0469 6.5005 0.0161 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9146 4.3058 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1594 3.8480 0.0111 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1783 2.0861 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 1.3766 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 1.2081 -0.6809 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3992 0.0218 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3883 1.4026 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2240 -2.1608 -0.0212 N 0 3 0 0 0 0 0 0 0 0 0 0 0.1758 -2.7812 -0.0146 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2853 -2.7584 -0.0346 O 0 5 0 0 0 0 0 0 0 0 0 0 7.9716 8.6706 -0.0161 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2832 8.1033 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4509 14.6106 0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4358 14.6194 -0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6670 15.9467 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8543 12.7699 -0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0058 10.3154 -0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5898 12.5269 0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9206 11.4884 0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0580 5.8258 -0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4041 3.8958 0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3875 3.9048 -0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9588 1.9045 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9262 -0.5561 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3391 -0.5100 -0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3188 1.9507 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8261 8.4299 0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2087 7.0159 -0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8151 8.4315 -0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 34 1 0 0 0 0 6 7 2 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 35 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 36 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 37 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 17 39 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 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 28 29 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC02651433 $$$$ ZINC02652479 -OEChem-08230709463D 51 55 0 1 0 0 0 0 0999 V2000 -2.9587 -5.6559 -0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1873 -6.3325 0.6003 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2441 -5.7151 1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7910 -7.6842 0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2713 -8.6854 0.4364 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9085 -7.7806 1.6294 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5224 -9.0240 1.8123 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7354 -10.1779 1.9076 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3046 -11.3985 2.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7033 -11.5139 2.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3196 -12.7636 2.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6762 -12.8413 2.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4675 -11.6983 2.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9063 -10.4713 2.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5081 -10.3514 2.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8950 -9.1012 1.8912 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4551 -6.5346 0.1158 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0293 -4.8445 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3121 -4.5558 -0.3545 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9388 -5.3133 -0.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7776 -3.2898 -0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9300 -3.0506 -0.7879 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8324 -2.2482 -0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0780 -0.8164 -0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0346 -0.0102 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3125 -1.1079 0.4150 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4766 -2.6420 0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8708 -3.9056 0.2594 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0218 1.4872 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4735 1.9867 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2404 1.2363 -1.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4343 -0.2232 -0.6211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9018 -6.2733 -1.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0018 -5.5343 -0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5220 -4.6783 -0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2869 -6.9877 2.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6606 -10.0965 1.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6838 -12.2790 2.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7196 -13.6582 2.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1466 -13.8032 2.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5419 -11.7877 2.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5318 -9.5941 2.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4956 -8.2071 1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5019 1.8614 -0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4778 1.8366 0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4905 3.0562 -0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9351 1.7941 1.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 1.7041 -1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6755 1.2783 -1.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1035 -0.2746 0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8614 -0.7833 -1.4530 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 4 1 0 0 0 0 2 17 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 36 1 0 0 0 0 7 16 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 38 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 39 1 0 0 0 0 12 13 1 0 0 0 0 12 40 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 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 18 28 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 27 2 0 0 0 0 23 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 29 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 30 31 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 31 32 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 M END > ZINC02652479 $$$$ ZINC02652479 -OEChem-08230709463D 51 55 0 1 0 0 0 0 0999 V2000 -2.9591 -5.6554 -0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1876 -6.3325 0.5992 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2443 -5.7154 1.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7914 -7.6842 0.8805 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2719 -8.6853 0.4344 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9088 -7.7808 1.6279 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5229 -9.0242 1.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7360 -10.1782 1.9052 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3053 -11.3988 2.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7040 -11.5141 2.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3204 -12.7638 2.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6770 -12.8414 2.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4682 -11.6983 2.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9069 -10.4713 2.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5087 -10.3515 2.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8955 -9.1013 1.8895 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4555 -6.5346 0.1144 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0291 -4.8445 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3119 -4.5558 -0.3554 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8081 -4.1403 0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7775 -3.2898 -0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9299 -3.0506 -0.7884 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8330 -2.2482 -0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0789 -0.8164 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0357 -0.0102 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3116 -1.1079 0.4184 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4761 -2.6420 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8706 -3.9056 0.2599 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0233 1.4871 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4751 1.9863 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2416 1.2367 -1.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4353 -0.2232 -0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9023 -6.2725 -1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0021 -5.5338 -0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5223 -4.6778 -0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2871 -6.9880 2.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6612 -10.0969 1.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6845 -12.2794 2.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7204 -13.6585 2.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1474 -13.8033 2.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5426 -11.7876 2.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5323 -9.5940 2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4960 -8.2071 1.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5005 1.8622 -0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4761 1.8359 0.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4923 3.0560 -0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9368 1.7928 1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2154 1.7043 -1.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6765 1.2796 -1.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1046 -0.2755 0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8621 -0.7827 -1.4501 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 4 1 0 0 0 0 2 17 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 36 1 0 0 0 0 7 16 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 38 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 39 1 0 0 0 0 12 13 1 0 0 0 0 12 40 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 1 0 0 0 0 16 43 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 21 1 0 0 0 0 20 28 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 27 2 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 29 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 30 31 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 31 32 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 M END > ZINC02652479 $$$$ ZINC02652479 -OEChem-08230709463D 51 55 0 1 0 0 0 0 0999 V2000 -2.9589 -5.6555 -0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1879 -6.3325 0.5982 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2449 -5.7153 1.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7918 -7.6842 0.8794 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2720 -8.6853 0.4336 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9095 -7.7807 1.6263 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5236 -9.0241 1.8087 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7367 -10.1781 1.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3061 -11.3987 2.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7048 -11.5140 2.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3213 -12.7637 2.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6779 -12.8413 2.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4691 -11.6983 2.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9077 -10.4712 2.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5095 -10.3514 2.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8962 -9.1012 1.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4556 -6.5346 0.1142 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0290 -4.8445 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3124 -4.5558 -0.3536 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0697 -2.0608 -0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7779 -3.2898 -0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9303 -3.0506 -0.7868 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8323 -2.2482 -0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0777 -0.8164 -0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0342 -0.0102 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3130 -1.1079 0.4132 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4770 -2.6420 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8712 -3.9056 0.2580 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0213 1.4872 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4730 1.9868 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2408 1.2362 -1.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4344 -0.2232 -0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9017 -6.2726 -1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0021 -5.5339 -0.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5220 -4.6779 -0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2880 -6.9879 2.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6619 -10.0968 1.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6854 -12.2793 2.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7214 -13.6584 2.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1484 -13.8032 2.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5435 -11.7876 2.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5331 -9.5940 2.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4967 -8.2071 1.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5017 1.8612 -0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4790 1.8368 0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4901 3.0562 -0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9338 1.7944 1.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2146 1.7040 -1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6766 1.2780 -1.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1030 -0.2744 0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8622 -0.7835 -1.4521 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 4 1 0 0 0 0 2 17 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 36 1 0 0 0 0 7 16 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 38 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 39 1 0 0 0 0 12 13 1 0 0 0 0 12 40 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 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 18 28 2 0 0 0 0 18 19 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 27 2 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 29 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 30 31 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 31 32 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 M END > ZINC02652479 $$$$ ZINC02657176 -OEChem-08230709463D 44 47 0 0 0 0 0 0 0999 V2000 -5.8536 -3.9153 -0.6211 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2781 -4.3439 -0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6189 -5.6805 -0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9270 -6.0740 -0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8972 -5.1319 0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5624 -3.7942 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2492 -3.3954 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9068 -2.0428 -0.0086 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2772 -1.5472 1.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9123 -2.1817 2.2246 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2899 -1.4923 3.2395 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0699 -0.1973 3.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7459 0.1190 1.4915 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.3065 0.9198 4.2431 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8800 -0.1190 5.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2107 0.7246 6.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8167 0.1228 7.8746 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4259 0.9946 10.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2099 0.8361 8.8519 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8494 0.3093 9.8882 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9976 2.2710 8.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3806 3.0934 9.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2107 4.4322 9.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6466 4.9650 8.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2589 4.1697 7.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4430 2.8096 7.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0402 1.9893 6.4824 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.6201 -2.7684 0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2787 -4.0324 0.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4158 -4.5335 -1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8359 -2.8702 -0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8637 -6.4188 -0.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1916 -7.1194 -0.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9179 -5.4426 0.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1084 -1.4496 -0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2008 -0.9101 5.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7870 -0.5621 6.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0389 2.6844 10.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7335 5.0728 10.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5044 6.0167 7.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5949 4.5956 6.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0721 -2.4152 -0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3872 -3.2196 1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1661 -1.9286 0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 33 1 0 0 0 0 5 6 2 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 27 2 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 25 26 2 0 0 0 0 25 41 1 0 0 0 0 26 27 1 0 0 0 0 28 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 M END > ZINC02657176 $$$$ ZINC02658422 -OEChem-08230709463D 46 48 0 1 0 0 0 0 0999 V2000 -3.1755 5.2053 -1.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0594 5.0257 -0.1515 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4395 5.0467 0.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0697 6.1422 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2066 5.9529 -0.4675 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7098 7.3512 0.3847 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6412 8.3807 0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4904 9.6209 0.8672 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4975 10.4812 0.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7171 10.0770 0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3598 8.3793 -0.0498 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.3039 11.8697 1.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3650 12.7733 1.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1805 14.0625 1.7667 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9424 14.4620 2.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8844 13.5711 2.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0588 12.2777 1.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9231 3.4337 -0.2521 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.6425 3.2374 1.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3124 2.0631 1.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8762 1.9099 2.9158 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7740 2.9293 3.8533 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1095 4.1053 3.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5405 4.2571 2.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3466 2.7733 5.1229 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3543 1.5624 5.7146 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9342 0.5933 5.1182 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8848 1.4124 7.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8029 5.2731 -2.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5899 6.1190 -1.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5040 4.3518 -1.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8005 7.5026 0.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6398 10.6313 0.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3308 12.4638 0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0032 14.7621 1.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8014 15.4732 2.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9200 13.8884 2.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2322 11.5829 1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3922 1.2704 0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3966 0.9970 3.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0341 4.8996 4.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0196 5.1699 2.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7409 3.5361 5.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2148 2.3833 7.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7261 0.7193 7.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0973 1.0260 7.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 18 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 7 11 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 33 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 34 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 15 16 2 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > ZINC02658422 $$$$ ZINC02658423 -OEChem-08230709463D 46 48 0 1 0 0 0 0 0999 V2000 -0.5128 1.8242 1.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1479 1.3016 -0.0396 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2773 0.2218 0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4933 1.9579 -0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6003 2.9464 -0.9085 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5775 1.4465 0.4020 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8179 2.0517 0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9860 1.7106 0.7523 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0813 2.4081 0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0006 3.5028 -0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2566 3.4941 -0.7187 S 0 0 0 0 0 0 0 0 0 0 0 0 7.3829 2.0057 1.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5339 2.7395 0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7413 2.3635 1.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8125 1.2543 2.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6744 0.5192 2.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4607 0.8889 1.9075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9033 1.6890 -1.4663 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1530 0.8136 -2.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9166 -0.0393 -2.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.7296 -3.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0259 -0.5627 -4.8931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0390 0.2943 -5.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6271 0.9803 -4.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6220 -1.2597 -5.9528 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 -0.6969 -7.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3220 0.4472 -7.3382 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2258 -1.4890 -8.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0743 1.5159 2.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5630 2.9124 1.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5204 1.4165 1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4918 0.6560 0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7766 4.1821 -0.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4802 3.6031 0.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6330 2.9339 1.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7603 0.9613 2.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7359 -0.3460 3.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5727 0.3143 2.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2885 -0.1655 -1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3280 -1.3965 -3.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4074 0.4239 -6.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4557 1.6463 -4.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9852 -2.1471 -5.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5050 -2.4873 -8.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 -1.5667 -9.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1015 -0.9858 -8.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 18 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 7 11 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 33 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 34 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 15 16 2 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > ZINC02658423 $$$$ ZINC02658856 -OEChem-08230709463D 45 48 0 0 0 0 0 0 0999 V2000 10.1703 -1.9682 -1.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6582 -2.2006 -1.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0257 -1.1567 -0.4987 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6718 -1.2139 -0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9944 -0.2322 0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6197 -0.2894 0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9153 -1.3304 -0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5950 -2.3160 -0.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9693 -2.2542 -0.9737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5220 -1.3892 -0.0303 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7916 -0.2234 0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2017 1.0300 0.1691 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3003 2.0454 0.3908 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0296 1.7602 0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0469 -0.0228 0.4956 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3237 2.8476 0.9037 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5753 4.4997 0.8691 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6389 5.5383 1.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2711 6.8460 1.1332 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6856 9.5535 1.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1893 7.8173 1.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8752 8.9933 1.3553 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5828 7.3972 1.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6038 8.3176 1.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8913 7.8684 1.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1773 6.5096 1.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1832 5.5841 1.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8701 6.0147 1.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 5.1375 1.3023 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3840 -1.0076 -1.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5513 -1.9669 -0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6527 -2.7645 -1.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4445 -3.1612 -0.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2771 -2.2018 -2.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5423 0.5773 0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0924 0.4752 0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0486 -3.1281 -1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4976 -3.0181 -1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0661 -2.2434 -0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1876 4.5693 1.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1193 4.6716 -0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3875 9.3755 1.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6851 8.5790 2.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1923 6.1749 2.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4177 4.5301 1.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 36 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 39 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 29 2 0 0 0 0 18 19 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 26 2 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 27 28 2 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 M END > ZINC02658856 $$$$ ZINC02665189 -OEChem-08230709463D 44 47 0 0 0 0 0 0 0999 V2000 1.2514 -2.1067 -0.9414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2278 -0.6214 -0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3989 0.1105 -0.7657 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3808 1.4716 -0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1843 2.1061 -0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0101 1.3680 -0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0354 0.0067 -0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2910 2.0527 0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1625 3.4831 0.0114 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3554 4.1908 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5951 3.7414 0.1185 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6435 4.6263 0.2209 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 5.9200 0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6179 5.9511 0.2614 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5389 7.2589 0.4655 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1661 6.4573 0.4549 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2429 7.5045 0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5390 7.0975 0.5908 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2981 8.4530 0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5432 7.9991 0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7091 7.6490 0.6992 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1715 9.4186 0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1283 10.4255 0.8965 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7238 11.7394 0.9865 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3739 12.0657 0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4129 11.0860 0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7978 9.7468 0.7681 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8844 8.7495 0.6609 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0863 -2.2971 -2.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2199 -2.5103 -0.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4650 -2.5872 -0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3285 -0.3832 -1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2957 2.0424 -0.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8772 -0.5677 -0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4386 2.0501 1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2623 3.0810 -0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1132 1.5223 -0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3151 3.9455 0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2358 5.7656 1.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2952 5.9095 -0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1794 10.1779 0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4627 12.5224 1.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0745 13.1008 1.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3662 11.3517 0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 33 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 38 1 0 0 0 0 10 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 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 28 2 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 25 2 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 26 27 2 0 0 0 0 26 44 1 0 0 0 0 27 28 1 0 0 0 0 M END > ZINC02665189 $$$$ ZINC02718400 -OEChem-08230709463D 49 53 0 1 0 0 0 0 0999 V2000 2.3774 1.4122 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1707 2.0872 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3806 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2108 -0.6788 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3973 0.0301 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2329 -2.1856 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2258 -2.7804 -1.7356 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2531 -4.5351 -1.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2796 -5.2126 -0.4209 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2922 -6.4955 -0.6684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2784 -6.6691 -2.0108 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2565 -5.3913 -2.5755 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2812 -7.9647 -2.6907 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2690 -8.2100 -3.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7860 -9.0400 -1.7184 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7793 -8.9677 -1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4340 -10.4013 -2.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1589 -10.9536 -3.0482 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1695 -11.0744 -1.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1924 -11.1158 -0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4502 -9.7351 0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1462 -8.8296 -0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3242 -7.5624 0.2250 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1915 -7.9025 -3.8901 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5314 -7.6040 -3.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3690 -7.5519 -4.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8624 -7.7882 -6.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5164 -8.0818 -6.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6841 -8.1383 -5.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6833 -7.7325 -7.1736 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1583 -0.6959 0.0098 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3050 1.9653 -0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1670 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9591 1.9080 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3404 -0.4960 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1329 -2.5387 0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3532 -2.5649 0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1306 -11.9995 -2.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6944 -10.5041 -2.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9833 -11.7874 0.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7689 -11.4737 0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0337 -9.4758 1.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4574 -7.4444 1.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9244 -7.4159 -2.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4164 -7.3231 -4.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1197 -8.2665 -7.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6363 -8.3672 -5.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7440 -6.8555 -7.5765 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 5 2 0 0 0 0 4 32 1 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 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 9 13 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 24 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 24 44 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 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 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 M END > ZINC02718400 $$$$ ZINC02718401 -OEChem-08230709463D 49 53 0 1 0 0 0 0 0999 V2000 -10.2726 -0.5605 -2.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0447 0.5769 -2.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5244 1.8136 -1.9417 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2306 1.9132 -1.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4568 0.7742 -1.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9796 -0.4619 -1.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0472 0.8813 -0.7927 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9033 1.1074 -2.1822 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3195 1.2140 -1.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0845 1.1379 -0.0994 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8016 1.2533 0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1788 1.4143 -1.0702 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1774 1.3816 -2.0469 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7482 1.5909 -1.2411 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5274 2.6476 -1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0042 0.0860 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4006 1.6034 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2653 1.0112 -0.6027 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7222 2.8754 0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2435 2.6925 2.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1944 2.2606 2.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7466 1.5682 1.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1122 1.2265 1.3295 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2978 0.8033 -2.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4758 -0.5674 -2.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0689 -1.2910 -3.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5290 -0.6426 -4.6532 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7116 0.7321 -4.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2978 1.4518 -3.5103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9348 -1.3529 -5.7384 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7226 3.1212 -1.1300 F 0 0 0 0 0 0 0 0 0 0 0 0 -10.6802 -1.5267 -2.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0550 0.4986 -2.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1279 2.7019 -2.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3776 -1.3511 -1.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7890 -0.0305 -0.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9733 1.7347 -0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7086 3.0375 0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2038 3.7174 0.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8509 1.9319 2.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3391 3.6363 2.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8122 2.5488 3.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5361 0.9923 2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9374 -1.0723 -1.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2122 -2.3611 -3.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1772 1.2391 -5.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4395 2.5221 -3.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8450 -1.6742 -5.6803 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 5 2 0 0 0 0 4 32 1 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 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 9 13 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 24 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 24 44 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 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 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 M END > ZINC02718401 $$$$ ZINC02718815 -OEChem-08230709463D 42 44 0 0 0 0 0 0 0999 V2000 6.6891 -3.2016 -2.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9335 -1.8124 -2.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7701 -1.3872 -1.4277 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8214 -0.1642 -0.8357 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9660 0.6096 -0.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0165 1.8531 -0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9268 2.3284 0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7793 1.5650 0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7231 0.3141 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5631 -0.4635 -0.0175 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3394 0.1425 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2275 -0.6111 0.3081 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7673 0.0110 0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0318 0.0143 0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9900 -0.6168 0.6188 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 1.4191 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1194 2.0687 0.0442 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2446 1.4549 -0.0448 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3044 2.1649 0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0567 3.6391 0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7864 4.4413 1.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5535 5.7925 1.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6021 6.3442 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8782 5.5419 -1.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1053 4.1898 -1.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3161 8.0423 -0.3924 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4769 -3.9072 -1.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8399 -3.1613 -3.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5766 -3.5259 -3.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1458 -1.1068 -2.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7827 -1.8527 -1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8188 0.2415 -1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9095 2.4550 -0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9708 3.3006 0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9281 1.9407 1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6268 -1.4314 -0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9868 1.8084 -0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7455 1.9946 1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7528 4.0114 2.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3380 6.4183 1.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9159 5.9719 -2.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3205 3.5634 -1.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 2 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 11 18 2 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 19 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > ZINC02718815 $$$$ ZINC02718815 -OEChem-08230709463D 42 44 0 0 0 0 0 0 0999 V2000 6.6891 -3.2016 -2.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9335 -1.8124 -2.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7701 -1.3872 -1.4277 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8214 -0.1642 -0.8357 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9660 0.6096 -0.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0165 1.8531 -0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9268 2.3284 0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7793 1.5650 0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7231 0.3141 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5631 -0.4635 -0.0175 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3394 0.1425 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2275 -0.6111 0.3081 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7673 0.0110 0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0318 0.0143 0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9900 -0.6168 0.6188 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 1.4191 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1194 2.0687 0.0442 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2446 1.4549 -0.0448 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3044 2.1649 0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0567 3.6391 0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7864 4.4413 1.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5535 5.7925 1.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6021 6.3442 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8782 5.5419 -1.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1053 4.1898 -1.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3161 8.0423 -0.3924 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4769 -3.9072 -1.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8399 -3.1613 -3.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5766 -3.5259 -3.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1458 -1.1068 -2.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7827 -1.8527 -1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8188 0.2415 -1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9095 2.4550 -0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9708 3.3006 0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9281 1.9407 1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6268 -1.4314 -0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9868 1.8084 -0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7455 1.9946 1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7528 4.0114 2.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3380 6.4183 1.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9159 5.9719 -2.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3205 3.5634 -1.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 2 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 11 18 2 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 19 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > ZINC02718815 $$$$ ZINC02737584 -OEChem-08230709463D 46 49 0 0 0 0 0 0 0999 V2000 -4.9988 0.4582 0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7898 -0.8462 0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9335 -1.7865 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7170 -3.1503 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7831 -4.0239 -0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0740 -3.5460 0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2932 -2.1870 0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2303 -1.3096 0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1539 -4.4337 0.0647 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.3504 -4.0393 -0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4667 -2.9488 -0.9322 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5437 -4.9532 -0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1002 -5.5448 -1.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8738 -4.4479 -0.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4935 -1.3246 -0.1276 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4113 -0.4349 -0.1278 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1590 -0.8970 -0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9684 -2.0868 -0.4827 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0248 0.0355 -0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2975 -0.2377 -0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2394 0.8079 -0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6472 0.7269 -0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4181 1.8430 -0.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8650 3.1001 -0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 3.2243 -0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7039 2.0995 -0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0409 1.8059 -0.0924 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8216 -1.8724 -0.7426 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.0023 0.8285 0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1646 1.1441 0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7146 -3.5217 -0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6157 -5.0803 -0.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2972 -1.8184 0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4011 -0.2538 0.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0421 -5.3335 0.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5794 -5.5762 0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6031 -5.2729 -2.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5020 -6.5572 -1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7846 -4.7387 -0.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8859 -3.4542 -1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3415 -2.2732 -0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5632 0.5137 0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1112 -0.2339 -0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4874 1.7518 -0.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4990 3.9733 -0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0570 4.1954 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 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 31 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 17 18 2 0 0 0 0 17 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 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 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 24 25 2 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 M END > ZINC02737584 $$$$ ZINC02740596 -OEChem-08230709463D 49 51 0 0 0 0 0 0 0999 V2000 2.5024 -0.2609 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4797 1.0722 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1846 1.7908 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 1.7509 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2364 3.1340 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0520 3.8488 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1577 3.1850 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5540 3.8651 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3379 3.4751 1.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6757 4.2174 1.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4835 3.8409 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6996 4.2309 -1.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3618 3.4886 -1.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 1.7904 -0.0240 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9010 1.1108 -0.0398 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0126 1.4351 -1.2237 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1861 0.7069 -0.8893 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3424 1.2712 -2.4659 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4262 3.1431 -1.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7058 4.0836 -1.8084 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0268 5.4240 -1.7049 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0759 5.8233 -0.8966 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7999 4.8813 -0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4748 3.5416 -0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5199 7.6563 -0.7596 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.4467 -0.7849 -0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5764 -0.8168 -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 -2.1440 1.1982 0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0741 4.9286 0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0817 3.7441 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3731 4.9400 0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5188 2.4002 1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7624 3.7434 2.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4948 5.2923 1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2342 3.9395 2.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4366 4.3697 0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6644 2.7660 0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5187 5.3058 -1.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2751 3.9626 -2.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8034 3.7665 -2.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5427 2.4137 -1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6595 2.7603 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0980 0.4502 0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8893 3.7714 -2.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4611 6.1592 -2.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6189 5.1926 0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0397 2.8061 0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 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 29 1 0 0 0 0 5 6 1 0 0 0 0 5 30 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 31 1 0 0 0 0 8 32 1 0 0 0 0 9 14 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 17 18 2 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 22 47 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 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > ZINC02740596 $$$$ ZINC02753763 -OEChem-08230709463D 49 51 0 1 0 0 0 0 0999 V2000 -1.0742 -5.0583 1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1534 -4.6324 0.0210 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9291 -5.0575 -0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5129 -5.1474 0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6065 -4.5011 -0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6489 -3.0042 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2669 -2.4223 -0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1744 -3.1352 -0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9576 -2.4678 -0.1408 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9250 -1.0673 -0.1197 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2571 -0.4214 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2952 -1.0540 -0.0556 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2915 1.0540 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9006 1.7827 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 3.1586 -0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 3.8240 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5451 3.1014 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5164 1.7253 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3885 5.2170 0.0100 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3769 5.8781 -0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2847 5.2600 -1.1454 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3569 7.3541 -0.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3126 8.0671 -0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3026 9.4449 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3189 10.1214 -0.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3539 9.4224 -1.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3796 8.0426 -1.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7953 7.0880 -2.1561 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.2941 -4.6301 1.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0574 -6.1456 1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1024 -4.7025 0.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5533 -6.2311 0.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6593 -4.8797 1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3770 -4.6473 -1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5708 -4.9520 -0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2885 -2.5007 -0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0548 -2.8565 0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1710 -1.3493 -0.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1305 -2.9714 -0.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7531 -0.5626 -0.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8487 1.2670 -0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7863 3.7223 -0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4913 3.6208 0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4396 1.1650 0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3003 5.7108 0.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4836 7.5408 0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5026 9.9974 0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3033 11.2003 -0.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1435 9.9564 -1.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 8 2 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 40 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 20 21 2 0 0 0 0 20 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 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 M END > ZINC02753763 $$$$ ZINC02753764 -OEChem-08230709463D 49 51 0 1 0 0 0 0 0999 V2000 1.4539 1.5631 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0150 1.0431 0.0293 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0247 -0.0469 0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7101 1.5492 -1.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2053 1.2408 -1.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7695 2.1058 0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9043 1.9904 1.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6867 1.5291 1.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0045 1.4847 2.4679 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5687 2.0282 3.6250 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1411 2.0766 4.7697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2788 1.6486 4.7982 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4627 2.6491 5.9887 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7682 3.1467 5.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3307 3.6743 7.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5965 3.7235 8.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2941 3.2346 8.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2720 2.7000 7.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1669 4.2632 9.4288 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4047 4.9579 10.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2053 5.0439 10.1182 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0269 5.6149 11.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4051 5.5230 11.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9788 6.1345 12.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1937 6.8473 13.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8289 6.9474 13.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2400 6.3356 12.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6264 6.4739 12.0951 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4464 2.6530 0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9737 1.1995 0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9668 1.2071 -0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5659 2.6253 -1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3172 1.0435 -2.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7210 1.4729 -2.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3396 0.1870 -0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8014 3.1462 -0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7784 1.7714 0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3169 2.3080 2.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8840 1.0775 2.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4763 2.3696 3.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3370 3.1128 5.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3412 4.0546 7.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2731 3.2743 9.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2826 2.3201 7.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1125 4.1389 9.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0199 4.9710 10.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0441 6.0605 12.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6493 7.3279 14.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2222 7.5055 14.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 8 2 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 40 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 20 21 2 0 0 0 0 20 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 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 M END > ZINC02753764 $$$$ ZINC02776494 -OEChem-08230709463D 43 45 0 0 0 0 0 0 0999 V2000 2.2294 5.2893 -0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3208 3.8633 -0.1055 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1529 3.1709 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 1.7818 -0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0125 1.0760 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2298 1.7581 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2441 3.1535 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0571 3.8531 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 1.0031 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7151 1.6804 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9022 0.9354 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9865 1.4956 0.0334 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8259 -0.4118 0.0200 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8499 2.4863 0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6112 -1.0285 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4910 -0.3367 -0.0217 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5378 -2.7890 0.0007 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7438 -3.0287 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4341 -4.5036 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3374 -5.3129 -0.0063 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1534 -4.9232 -0.0248 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1363 -6.2892 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2680 -6.7133 0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5490 -8.0620 0.8541 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7096 -8.9897 0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4160 -8.5694 -0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7043 -7.2222 -0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -10.6839 0.3829 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7072 5.6249 0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2316 5.7176 -0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6798 5.6133 -0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1133 1.2545 -0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0022 -0.0039 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1845 3.6846 -0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0675 4.9331 -0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7426 2.7600 -0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3230 -2.5686 -0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3083 -2.5665 0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5676 -4.2786 -0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9257 -5.9895 1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4267 -8.3927 1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0697 -9.2954 -0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5831 -6.8946 -1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 33 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 10 36 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 13 15 1 0 0 0 0 15 17 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 M END > ZINC02776494 $$$$ ZINC02776494 -OEChem-08230709463D 43 45 0 0 0 0 0 0 0999 V2000 2.2294 5.2893 -0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3208 3.8633 -0.1055 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1529 3.1709 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 1.7818 -0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0125 1.0760 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2298 1.7581 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2441 3.1535 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0571 3.8531 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 1.0031 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7151 1.6804 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9022 0.9354 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9865 1.4956 0.0334 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8259 -0.4118 0.0200 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8499 2.4863 0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6112 -1.0285 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4910 -0.3367 -0.0217 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5378 -2.7890 0.0007 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7438 -3.0287 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4341 -4.5036 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3374 -5.3129 -0.0063 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1534 -4.9232 -0.0248 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1363 -6.2892 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2680 -6.7133 0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5490 -8.0620 0.8541 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7096 -8.9897 0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4160 -8.5694 -0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7043 -7.2222 -0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -10.6839 0.3829 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7072 5.6249 0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2316 5.7176 -0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6798 5.6133 -0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1133 1.2545 -0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0022 -0.0039 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1845 3.6846 -0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0675 4.9331 -0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7426 2.7600 -0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3230 -2.5686 -0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3083 -2.5665 0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5676 -4.2786 -0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9257 -5.9895 1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4267 -8.3927 1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0697 -9.2954 -0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5831 -6.8946 -1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 33 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 10 36 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 13 15 1 0 0 0 0 15 17 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 M END > ZINC02776494 $$$$ ZINC02795056 -OEChem-08230709463D 45 48 0 0 0 0 0 0 0999 V2000 -0.0197 -2.7662 -0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1833 -2.1154 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4555 -2.8731 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6732 -2.1943 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8559 -2.9028 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8356 -4.2909 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6251 -4.9700 -0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4387 -4.2676 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0028 -4.9861 -0.0137 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2019 -0.7207 -0.0138 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0017 -0.0037 -0.0214 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 1.3436 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0767 1.9367 0.0388 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2543 2.1003 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4782 1.4493 0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6551 2.1936 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6466 3.5004 -0.0115 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5084 4.1929 -0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2642 3.5145 -0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0742 4.2466 -0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1248 5.6054 -0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3473 6.2764 -0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5209 5.5968 -0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4825 6.5925 -0.4356 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.9763 1.4752 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9573 0.0231 0.6575 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4905 1.1269 1.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0053 -3.8458 -0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9082 -2.2135 -0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6896 -1.1148 0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7992 -2.3778 0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6128 -6.0496 -0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4976 -4.7964 -0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3228 -5.2074 0.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0482 -0.2474 0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8480 -0.4770 -0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 0.3727 0.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8783 3.7374 -0.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3622 7.3533 -0.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4592 6.1315 -0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7147 1.7455 -0.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9891 -0.4127 0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6834 -0.6619 0.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5671 1.1677 1.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8733 1.4177 2.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 37 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 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 38 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 22 23 2 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 25 27 1 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > ZINC02795056 $$$$ ZINC02838173 -OEChem-08230709463D 47 50 0 0 0 0 0 0 0999 V2000 0.2300 -2.7042 -0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2263 -2.0414 0.0223 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 -0.6817 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1488 0.0248 0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1324 1.4057 0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1756 2.0869 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2361 1.3790 -0.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2535 -0.0018 -0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1584 3.4874 0.0097 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3416 4.1928 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3200 5.5200 0.2086 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4515 6.1954 0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6092 5.5577 0.2920 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6391 4.2313 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5033 3.5483 0.0922 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8483 3.5664 0.1711 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4223 7.6972 0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4664 8.4367 -1.2244 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4232 10.1453 -0.7958 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4327 11.1946 -1.5876 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3954 12.4596 -1.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4001 13.6660 -1.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3583 14.8812 -1.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3094 14.9660 0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3032 13.8034 0.9254 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3452 12.5872 0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3473 10.8926 0.8259 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3644 16.0240 -1.9482 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3192 17.2590 -1.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3339 -2.4123 -1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -3.7832 -0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7599 -2.4228 -0.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8928 -0.5052 1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8607 1.9556 1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5081 1.9082 -1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4772 -0.5526 -1.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3152 3.9619 -0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8694 2.5998 0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6771 4.0657 0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5091 8.0028 0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2878 8.0325 0.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4379 13.6324 -2.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2770 15.9293 0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2659 13.8523 2.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4075 17.2998 -0.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1862 17.3295 -0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3295 18.0897 -1.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 34 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 10 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 17 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 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 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 42 1 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 24 25 2 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 M END > ZINC02838173 $$$$ ZINC02876739 -OEChem-08230709463D 54 56 0 0 0 0 0 0 0999 V2000 4.8188 -1.4417 3.9681 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6526 -1.8204 2.9319 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2857 -1.5751 1.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0774 -0.9472 1.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2422 -0.5681 2.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6153 -0.8164 3.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7030 -0.6979 0.0262 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7939 -0.0435 -1.0340 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9575 -0.8569 -0.9731 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0911 0.1913 -2.2466 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2505 1.5367 -0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5524 1.7722 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9127 3.0248 0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9514 4.0325 0.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6531 3.7852 0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3027 2.5416 -0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6675 2.2398 -0.8023 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.3059 3.2834 0.9065 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1408 2.4043 0.8168 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6509 4.4938 1.3886 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0320 4.7501 1.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1541 6.1895 2.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8642 6.5068 2.8238 S 0 0 0 0 0 0 0 0 0 0 0 0 11.8401 8.2310 3.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5295 9.1497 2.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5092 10.6040 2.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8755 10.9689 3.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1861 10.0502 4.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2064 8.5959 3.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1102 -1.6307 4.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5920 -2.3082 3.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9372 -1.8714 0.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3023 -0.0794 2.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9666 -0.5216 4.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8039 -0.9082 -0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2917 0.9891 -0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2243 5.0034 0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9088 4.5637 0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9847 5.1952 1.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3046 4.0608 2.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7001 4.6045 0.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8815 6.8787 1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4860 6.3350 3.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0736 8.3527 4.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2961 9.0281 1.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5562 8.8897 1.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7427 10.7256 3.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2880 11.2585 1.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8610 12.0050 3.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6420 10.8473 2.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4196 10.1719 5.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1594 10.3102 4.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4277 7.9415 4.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9729 8.4743 3.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 2 3 2 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 3 32 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 7 35 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 15 2 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 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 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 24 29 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 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 M END > ZINC02876739 $$$$ ZINC02882686 -OEChem-08230709463D 48 51 0 0 0 0 0 0 0999 V2000 -3.2207 0.7053 3.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9360 0.8848 2.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1476 1.8670 1.2047 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0964 2.1477 0.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 1.4932 0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1858 1.7801 -0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0394 2.7342 -1.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1635 3.3863 -1.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2326 3.1004 -0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4157 3.7472 -0.7852 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3440 4.5682 -2.7196 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4647 1.0844 -0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6346 1.7818 -0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8078 3.2548 -0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8439 4.1754 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1821 3.4845 -0.2273 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6033 4.3583 -0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8577 2.2668 -0.3118 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9990 1.2332 -0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2949 0.0541 -0.3270 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2457 2.1383 -0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8200 0.8634 -0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1661 0.7089 -0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0016 1.8395 -0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3972 1.7095 -0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1783 2.8239 -0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6155 4.0965 -0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2684 4.2616 -0.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4292 3.1338 -0.5386 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0350 3.2668 -0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0593 -0.0439 3.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4937 1.6537 3.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0243 0.3783 2.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6629 -0.0636 1.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1323 1.2118 2.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 0.7587 1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8689 2.9586 -1.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0263 3.3022 -1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4798 0.0196 0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8231 3.8716 0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0856 5.2231 -0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1840 -0.0092 -0.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5937 -0.2810 -0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8477 0.7300 -0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2504 2.7205 -0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2580 4.9645 -0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8461 5.2538 -0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5849 4.2467 -0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 34 1 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 36 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 37 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 38 1 0 0 0 0 12 13 2 0 0 0 0 12 39 1 0 0 0 0 13 19 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 2 0 0 0 0 21 30 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 28 2 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 28 47 1 0 0 0 0 29 30 1 0 0 0 0 30 48 1 0 0 0 0 M END > ZINC02882686 $$$$ ZINC02882714 -OEChem-08230709463D 51 54 0 1 0 0 0 0 0999 V2000 -0.0891 1.0899 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7908 1.5953 1.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0557 1.0730 2.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7574 1.5783 3.7644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1122 0.9604 5.2267 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8797 1.6734 6.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5682 1.4541 7.7709 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3147 1.9913 8.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4204 2.7879 8.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6778 2.9645 7.0593 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9224 2.4249 6.1661 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2597 3.4085 9.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6464 3.3321 9.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3953 3.9366 10.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7731 4.6200 11.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3935 4.6998 11.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6298 4.0936 10.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2325 4.1240 10.4908 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5105 2.8855 10.7662 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5372 3.0176 10.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0426 1.7889 10.0314 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6028 2.5805 12.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5175 3.6060 13.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6073 3.3321 14.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7717 2.0261 14.9473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8518 0.9933 14.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7668 1.2754 12.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0127 -0.2902 14.4381 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8541 1.7542 16.2773 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7641 2.8639 17.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0950 -0.0001 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9404 1.4477 -0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6128 1.4620 -0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7849 2.6852 1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8203 1.2374 1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0617 -0.0170 2.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9738 1.4308 2.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7515 2.6683 3.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7870 1.2205 3.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1372 2.8015 8.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4732 3.8760 10.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3686 5.0935 12.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9136 5.2343 12.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7517 4.9528 10.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3846 4.6238 12.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5448 4.1355 15.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8290 0.4757 11.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1821 -0.7601 14.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1940 3.3651 17.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5734 3.5642 16.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8441 2.5089 18.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 34 1 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 21 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 15 16 2 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > ZINC02882714 $$$$ ZINC02882715 -OEChem-08230709463D 51 54 0 1 0 0 0 0 0999 V2000 -0.8803 1.8720 -3.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1660 1.3001 -2.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8329 1.8289 -1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1186 1.2570 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9075 1.8826 1.5206 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0858 1.0884 2.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1729 1.2919 4.0288 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5753 0.6947 4.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6323 -0.1399 4.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8346 -0.3027 3.2131 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0766 0.2925 2.3581 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4883 -0.8074 5.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8054 -2.1566 5.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6350 -2.7358 6.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1521 -1.9805 7.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8396 -0.6379 7.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0063 -0.0450 6.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6572 1.3059 6.6685 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2778 1.6552 6.9942 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1128 2.7067 6.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3460 0.8651 6.2642 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0526 1.4426 8.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0603 1.7337 9.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8586 1.5404 10.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6442 1.0543 11.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3702 0.7616 10.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1631 0.9623 8.9188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5638 0.2843 10.7179 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4441 0.8639 12.5122 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5295 1.1861 13.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9270 1.5681 -3.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8176 2.9600 -3.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4053 1.4952 -4.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8806 1.6040 -2.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2288 0.2120 -2.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8796 1.5250 -1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7702 2.9170 -1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1813 0.1690 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9281 1.5609 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4042 -2.7507 4.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8815 -3.7846 6.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8038 -2.4424 8.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2461 -0.0538 8.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3196 1.9983 6.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0073 2.1127 9.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6475 1.7686 11.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9501 0.7395 8.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2124 0.9727 10.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7834 2.2404 13.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2380 0.9886 14.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3951 0.5752 13.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 34 1 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 21 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 15 16 2 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > ZINC02882715 $$$$ ZINC02888930 -OEChem-08230709463D 53 55 0 0 0 0 0 0 0999 V2000 1.1898 -6.2939 -3.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2547 -5.0285 -2.7088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4818 -4.4784 -2.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5449 -3.3221 -1.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3739 -2.7050 -1.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1433 -3.2569 -1.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0874 -4.4169 -2.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1295 -2.5913 -1.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4341 -1.5324 -0.4544 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6238 -0.4183 -0.7472 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3333 0.7096 0.0670 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8601 -1.1147 -0.6709 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4446 0.1080 -2.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4413 -0.1585 -3.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2952 0.2542 -4.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1450 0.9445 -5.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1587 1.2094 -4.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3074 0.7925 -2.8091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2254 1.0850 -1.8017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3560 -0.0335 -5.6489 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3564 -0.6348 -5.3091 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2141 0.3708 -6.9267 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1736 0.0200 -7.8817 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4816 -0.2374 -7.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4260 -0.5890 -8.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0714 -0.6738 -9.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7713 -0.4129 -10.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8217 -0.0661 -9.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4050 0.2190 -9.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0598 -0.9175 -7.9516 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1568 -6.0416 -4.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0719 -6.9017 -3.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2938 -6.8536 -3.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3916 -4.9561 -2.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5035 -2.8956 -1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8692 -4.8464 -2.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4539 -1.8731 -1.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9038 -3.3455 -0.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9513 -2.0738 -0.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7791 -1.3707 0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3305 -0.6891 -3.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0276 1.2701 -6.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2686 1.7436 -4.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4704 1.9988 -1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7264 1.2122 -2.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1497 0.2555 -1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4465 0.9051 -7.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7593 -0.1669 -6.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8121 -0.9440 -10.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4977 -0.4799 -11.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3011 1.2795 -9.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1677 -0.3693 -10.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7216 -0.0472 -8.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 36 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 40 1 0 0 0 0 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 41 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 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 47 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 30 1 0 0 0 0 26 27 2 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > ZINC02888930 $$$$ ZINC02901174 -OEChem-08230709463D 47 48 0 0 0 0 0 0 0999 V2000 7.9605 0.7706 -3.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8169 0.1611 -2.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5718 1.0404 -2.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4283 0.4308 -1.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1832 1.3101 -1.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0979 0.7317 -1.0090 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9225 1.3884 -1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8068 2.4168 -1.6563 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1257 0.9052 -0.3236 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3134 1.6413 -0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2717 3.0292 -0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4459 3.7529 -0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6615 3.0968 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7061 1.7148 -0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5358 0.9854 -0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1568 4.0236 0.0066 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9079 5.2659 -0.6369 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2027 3.1515 -0.3993 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4177 4.3632 1.6063 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5257 5.1836 2.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5268 6.5556 2.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6441 7.3644 2.7694 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7592 6.8105 3.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7551 5.4447 3.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6397 4.6304 3.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5431 4.6923 5.1389 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.6684 0.8315 -4.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1802 1.7703 -2.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8475 0.1442 -3.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1090 0.1002 -1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5972 -0.8387 -2.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2797 1.1013 -3.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7915 2.0401 -2.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7203 0.3699 -0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2085 -0.5689 -2.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8911 1.3710 -2.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4029 2.3098 -1.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0583 0.0453 0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3223 3.5422 -0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4143 4.8324 -0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6572 1.2052 -0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5713 -0.0939 -0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1900 3.9923 2.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2176 6.9892 1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6450 8.4309 2.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0702 7.4454 4.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6391 3.5648 3.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 6 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 38 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 39 1 0 0 0 0 12 13 1 0 0 0 0 12 40 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 41 1 0 0 0 0 15 42 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 20 1 0 0 0 0 19 43 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 47 1 0 0 0 0 M END > ZINC02901174 $$$$ ZINC02918761 -OEChem-08230709463D 51 54 0 1 0 0 0 0 0999 V2000 -0.0029 1.0467 0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7328 1.5453 1.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7381 3.0753 1.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4681 3.5740 2.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4744 5.3839 2.5885 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3514 5.6763 4.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5796 6.9268 4.4800 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2384 7.1416 5.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6838 6.0293 6.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4212 4.8097 5.9111 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7784 4.6453 4.8068 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4336 6.2477 7.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1110 5.5687 8.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8448 5.7923 9.9266 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9012 6.6868 9.9204 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2303 7.3732 8.7657 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5005 7.1659 7.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7828 7.8685 6.4345 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8270 8.8674 5.9658 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0512 9.1139 4.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4866 8.3966 6.0499 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9643 10.1107 6.8062 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2168 10.5380 7.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3480 11.6774 7.9779 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2226 12.3942 8.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9620 11.9644 7.9489 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8371 10.8183 7.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8545 12.6645 8.3134 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5937 12.1645 7.8636 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3499 13.5151 9.1114 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 -0.0433 0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0235 1.4135 0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5130 1.4145 -0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7592 1.1785 1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2227 1.1775 2.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2882 3.4422 1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2483 3.4431 0.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4945 3.2071 2.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9580 3.2062 3.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2887 4.8686 8.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5930 5.2656 10.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4716 6.8500 10.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0554 8.0699 8.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5988 7.6953 5.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0947 9.9802 6.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3275 12.0087 8.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8595 10.4801 6.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5799 12.1411 6.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7959 12.8143 8.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4436 11.1566 8.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3188 13.3505 10.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 34 1 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 21 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 15 16 2 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 26 2 0 0 0 0 25 30 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > ZINC02918761 $$$$ ZINC02918762 -OEChem-08230709463D 51 54 0 1 0 0 0 0 0999 V2000 -0.9849 -7.9795 -3.7703 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6945 -6.9930 -2.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8227 -5.5616 -3.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5323 -4.5750 -2.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6840 -2.8817 -2.6505 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3089 -1.9826 -1.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3116 -0.6529 -1.2106 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0289 0.0181 -0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2730 -0.7056 1.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2555 -2.0291 1.0304 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0278 -2.6431 -0.0661 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6048 0.0239 2.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0183 -0.3035 3.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3673 0.3941 4.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2991 1.4160 4.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8865 1.7560 3.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5415 1.0725 2.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0959 1.4073 1.0099 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2385 2.0219 0.0011 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7344 1.9656 -0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0249 1.3720 -0.0860 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0221 3.4704 0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0520 4.2050 0.9141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8588 5.5343 1.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6307 6.1331 1.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4060 5.3935 0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2039 4.0631 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6132 5.9766 0.2206 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6307 5.1567 -0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4388 7.4405 1.3313 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9967 -7.8182 -4.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2713 -7.8240 -4.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8935 -8.9993 -3.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3174 -7.1543 -2.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4081 -7.1485 -1.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8345 -5.4002 -3.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1091 -5.4060 -3.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4795 -4.7364 -1.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2459 -4.7306 -1.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7087 -1.1004 3.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0896 0.1409 5.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5693 1.9508 5.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6129 2.5542 3.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0322 1.2343 0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0097 3.7395 1.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6651 6.1062 1.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0055 3.4880 -0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2944 4.7900 -1.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8336 4.3115 0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5403 5.7433 -0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6510 8.0564 0.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 34 1 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 21 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 15 16 2 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 26 2 0 0 0 0 25 30 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > ZINC02918762 $$$$ ZINC02956204 -OEChem-08230709463D 47 50 0 0 0 0 0 0 0999 V2000 -3.4634 7.4552 0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6720 5.9574 0.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4046 5.2977 0.6829 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4121 3.9525 0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6107 3.2871 0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6325 1.9153 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4588 1.1978 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2349 1.8570 0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2107 3.2456 0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0377 3.8953 0.6174 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1373 3.2490 0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1704 3.8741 0.7453 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1926 1.7989 0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0230 1.1084 0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4939 1.0920 0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6614 1.7855 0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8560 0.4606 0.4043 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6924 -0.8699 0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5410 -0.2242 0.1659 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9347 -2.2223 -0.0446 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2401 -2.6846 -0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2043 -1.8914 -0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4892 -2.3392 -0.8956 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8348 -3.6032 -0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8607 -4.4000 0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5794 -3.9421 0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2134 -4.0909 -0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5108 -5.1853 -0.0936 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2594 -3.2321 -1.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8534 7.8662 0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4302 7.9584 0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9581 7.6080 1.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1773 5.8046 -0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2820 5.5464 1.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5384 3.8396 0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5760 1.4074 -0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4808 0.1298 -0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0282 0.0399 0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8181 2.8421 0.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1932 -2.8460 -0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9360 -0.9189 -1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2369 -1.7218 -1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1230 -5.3747 0.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8279 -4.5556 0.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7026 -2.6565 -0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0048 -3.8695 -1.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7875 -2.6009 -1.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 36 1 0 0 0 0 7 8 2 0 0 0 0 7 37 1 0 0 0 0 8 14 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 38 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 39 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 40 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 M END > ZINC02956204 $$$$ ZINC02959581 -OEChem-08230709463D 55 58 0 1 0 0 0 0 0999 V2000 9.4057 -9.9755 0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3449 -8.4509 0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8840 -8.0034 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8231 -6.4789 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3622 -6.0314 0.0317 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8685 -6.5486 -0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6528 -6.3679 1.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4222 -5.7488 2.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3038 -4.5212 -0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9107 -4.1108 -0.3995 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6087 -2.8076 -0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4922 -1.9728 -0.5524 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2028 -2.3934 -0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1888 -3.3559 -0.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8850 -2.9844 -0.9484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5644 -1.6400 -1.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5750 -0.6632 -1.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8934 -1.0436 -0.9278 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2249 0.6707 -1.2822 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9169 1.3504 -1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0560 1.0337 -1.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4152 2.6946 -1.6659 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0677 0.1502 -1.4783 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8309 -1.1975 -1.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9635 -1.8537 -1.3722 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9869 -0.9878 -1.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4351 0.3038 -1.6365 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2605 1.4007 -1.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6227 1.2216 -1.9568 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1741 -0.0495 -1.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3698 -1.1514 -1.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9359 -10.4242 -0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4465 -10.2943 0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8782 -10.2941 1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8724 -8.1323 -0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8147 -8.0022 1.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3564 -8.3220 1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4142 -8.4521 -0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3507 -6.1603 -0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2930 -6.0302 0.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6396 -5.9665 1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6124 -7.4500 1.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5445 -4.6793 2.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8677 -5.9076 3.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4027 -6.2186 2.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8823 -4.2714 -1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7202 -4.0007 0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2057 -4.7769 -0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4367 -4.3987 -0.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1057 -3.7320 -0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6773 -0.3007 -0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8376 2.3928 -1.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2643 2.0767 -2.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2422 -0.1763 -1.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8062 -2.1379 -1.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 3 1 0 0 0 0 2 35 1 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 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 7 8 1 0 0 0 0 7 41 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 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 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 24 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 27 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 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 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 M END > ZINC02959581 $$$$ ZINC03021083 -OEChem-08230709463D 44 47 0 0 0 0 0 0 0999 V2000 -0.3406 5.2862 1.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1785 4.0407 0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2409 3.5671 -0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0947 2.4281 -1.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1101 1.7529 -1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1791 2.2258 -0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0304 3.3739 0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4009 1.5482 -0.4760 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5799 2.2457 -0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8471 1.5134 -0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9825 2.1579 -0.0172 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9797 3.4955 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7000 4.2351 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5565 3.5606 -0.2412 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0781 5.4865 0.0439 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2822 5.5263 0.1895 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8576 4.4581 0.2039 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8480 0.1339 -0.2551 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0583 -0.5641 -0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1454 -0.0587 -0.9717 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3419 -0.7478 -0.9794 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4566 -1.9455 -0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3746 -2.4551 0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1756 -1.7673 0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5229 -3.9595 1.2521 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.7625 -2.6976 -0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2665 0.5081 -2.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0740 6.1590 0.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3768 5.3724 1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3118 5.2282 2.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1855 4.0904 -0.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9248 2.0637 -1.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8596 3.7444 0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4211 0.5880 -0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0084 -0.3503 -0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0557 0.8743 -1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1882 -0.3531 -1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3312 -2.1652 0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7751 -3.3863 -1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5873 -1.9914 -0.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8695 -3.2591 0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0016 -0.3647 -1.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3874 0.5694 -2.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3018 0.4192 -2.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 32 1 0 0 0 0 5 6 2 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 M END > ZINC03021083 $$$$ ZINC03095860 -OEChem-08230709463D 48 51 0 0 0 0 0 0 0999 V2000 2.2715 8.2884 0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0371 7.5688 0.1230 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1139 6.2125 0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3630 5.5901 0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4723 4.2338 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3170 3.4321 0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4065 2.0293 0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2690 1.2816 0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9861 1.8861 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1099 3.2425 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0403 4.0449 0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0511 5.4570 0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3739 6.1214 0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9877 6.4441 -1.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2264 7.0656 -1.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8558 7.3662 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2510 7.0485 1.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0156 6.4226 1.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 6.1055 2.4795 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8445 7.3906 -2.3323 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4457 7.0385 -2.5659 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.1482 7.5892 -1.4603 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7464 7.3878 -3.9101 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6166 5.2886 -2.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3912 4.4973 -3.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5196 3.1242 -3.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8848 2.5426 -2.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1158 3.3355 -1.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9816 4.7080 -1.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0526 0.8185 -2.1539 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8356 8.0216 1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8527 8.0332 -0.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0679 9.3592 0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2576 6.1949 0.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4485 3.7719 0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3728 1.5472 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3407 0.2040 0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8733 1.2706 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0892 3.6980 0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4992 6.2100 -2.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8213 7.8502 0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7448 7.2849 2.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8581 6.8032 2.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3351 7.8221 -3.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1104 4.9518 -4.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3392 2.5058 -4.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4005 2.8819 -0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1615 5.3270 -0.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 3 12 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 34 1 0 0 0 0 5 6 1 0 0 0 0 5 35 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 9 10 2 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 39 1 0 0 0 0 11 12 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 40 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 21 22 2 0 0 0 0 21 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 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 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 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > ZINC03095860 $$$$ ZINC03171068 -OEChem-08230709463D 49 52 0 0 0 0 0 0 0999 V2000 -5.2121 -0.0978 9.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8895 0.0794 8.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4262 1.2980 7.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1289 1.4635 6.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2960 0.4044 5.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7674 -0.8166 6.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0571 -0.9771 7.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9562 -1.9666 5.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9960 0.5684 4.2787 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7362 1.4518 3.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4028 1.6450 2.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0944 2.4838 1.4011 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1274 3.1519 1.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8832 4.0477 1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9239 4.7191 1.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2517 4.5293 3.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5402 3.6676 3.8491 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4606 2.9589 3.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7449 2.1053 4.0447 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3379 0.9508 1.5900 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9436 1.1728 -0.0030 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1519 1.0524 -0.7411 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8100 0.3550 -0.2586 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4099 2.8428 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1614 3.3569 -0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9742 4.7133 -0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0457 5.4900 -0.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3736 4.2969 -0.5592 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6241 2.7918 6.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2565 0.1600 9.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0409 -1.1354 10.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5721 0.5538 10.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2965 2.1210 8.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4194 -1.9273 7.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0080 -2.4872 5.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6961 -2.6573 5.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3011 -1.5870 4.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2702 0.0646 3.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6400 4.2046 0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5028 5.4076 1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0812 5.0730 3.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8052 3.5303 4.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8240 0.3351 2.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3245 2.7157 0.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0110 5.1476 -0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0857 6.5545 -0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4701 3.4466 5.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9891 3.2494 6.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0479 2.6402 5.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 38 1 0 0 0 0 10 19 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 16 17 2 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 24 28 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 26 27 2 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > ZINC03171068 $$$$ ZINC03217357 -OEChem-08230709463D 50 52 0 0 0 0 0 0 0999 V2000 -0.9158 -1.8657 -9.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0652 -3.0614 -8.7744 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3159 -3.6429 -8.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4212 -3.0254 -9.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2786 -1.8265 -9.8922 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0243 -1.2407 -10.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8771 -0.0277 -10.6839 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9648 1.1855 -10.0219 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0963 2.3084 -10.8827 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2965 0.6157 -9.7001 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7206 1.6312 -8.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0492 1.4226 -7.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6493 1.7762 -6.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9294 2.3341 -6.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5880 2.5440 -7.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9875 2.1906 -8.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8261 2.4506 -9.9843 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9352 1.5554 -4.8227 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1771 1.0649 -4.8262 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5171 1.8978 -3.6563 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8091 1.6788 -2.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6842 2.1502 -1.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9994 1.8083 0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8745 2.2797 1.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0759 3.7934 1.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7608 4.1354 -0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8856 3.6640 -1.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4988 -5.1498 -7.8207 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0614 -1.4149 -9.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2044 -3.5452 -8.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3962 -3.4811 -9.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1416 -1.3448 -10.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3093 0.1037 -11.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0613 0.9863 -7.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4006 2.6052 -5.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5761 2.9798 -7.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4046 2.2891 -3.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1241 2.2420 -2.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5921 0.6169 -2.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6521 1.6512 -1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8559 0.7298 0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0315 2.3073 0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8424 1.7807 1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3866 2.0360 2.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1080 4.2924 1.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6994 4.1292 1.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9043 5.2138 -0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7287 3.6364 -0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9178 4.1630 -1.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3735 3.9076 -2.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 2 3 2 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 28 1 0 0 0 0 4 5 2 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 8 9 2 0 0 0 0 8 10 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 34 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 15 2 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 27 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > ZINC03217357 $$$$ ZINC03230860 -OEChem-08230709463D 49 52 0 0 0 0 0 0 0999 V2000 -4.6052 12.0721 0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1865 11.9108 0.1790 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7090 10.6377 0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5895 9.5675 0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1056 8.2744 0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7366 8.0454 0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8561 9.1169 0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3419 10.4097 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8806 8.8275 0.0799 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5024 10.1031 0.0069 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1774 7.8931 1.1085 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1939 8.0654 -1.3566 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8712 8.6905 -2.5641 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9978 10.0678 -2.6906 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6831 10.6819 -3.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2317 9.9288 -4.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0991 8.5579 -4.8321 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4172 7.9361 -3.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2495 6.2151 -3.4848 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2449 6.7343 0.2249 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9570 5.7525 0.8127 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0611 5.9897 1.2667 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4018 4.3993 0.9052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9194 3.2878 1.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1898 2.0998 1.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0158 2.1334 0.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1166 3.7577 0.2254 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6789 0.7993 0.8112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0069 0.0194 1.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3834 0.6809 2.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8511 13.1338 0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0620 11.5799 -0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9845 11.6255 1.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6538 9.7458 0.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7913 7.4413 0.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6571 11.2433 0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6014 7.1852 -1.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3457 10.6575 -1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7851 11.7524 -3.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0182 10.4125 -5.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2537 7.9727 -5.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3917 6.5327 -0.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8625 3.3367 2.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7432 0.9267 1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5268 0.2836 -0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5492 0.1608 2.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0767 -1.0398 1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7365 0.7160 3.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0905 0.1330 1.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 34 1 0 0 0 0 5 6 1 0 0 0 0 5 35 1 0 0 0 0 6 7 2 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 36 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 37 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 16 17 2 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 27 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 30 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 29 30 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 M END > ZINC03230860 $$$$ ZINC03263147 -OEChem-08230709463D 50 52 0 0 0 0 0 0 0999 V2000 3.4564 -3.1643 -4.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4653 -3.4719 -3.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1132 -2.5560 -2.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7582 -1.3244 -2.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7540 -1.0132 -3.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1098 -1.9307 -4.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1724 -1.5977 -5.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4806 -2.3965 -6.1048 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8015 -0.4080 -5.1685 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8567 -0.0772 -6.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1865 -0.6869 -5.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1195 -0.8024 -6.8165 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0567 0.4137 -6.9445 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3387 1.7515 -6.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9751 1.8067 -7.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9302 1.3696 -6.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1114 -2.8697 -1.5450 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4083 -3.9543 -0.3293 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9724 -5.1060 -0.9413 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2285 -4.0119 0.4606 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6650 -3.2604 0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3268 -2.3749 1.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3122 -1.8308 2.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6370 -2.1720 2.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9750 -3.0573 1.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9889 -3.6013 0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9857 -1.4278 3.3930 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7293 -3.8754 -5.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9598 -4.4246 -3.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4796 -0.6141 -1.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2573 -0.0596 -3.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5556 0.2292 -4.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6028 -0.5129 -7.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6287 -0.0408 -4.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0034 -1.6762 -5.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5293 -0.8903 -7.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7234 -1.7023 -6.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4753 0.4306 -7.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8718 0.3062 -6.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9469 2.5625 -7.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2333 1.8887 -5.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9411 1.1317 -8.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7614 2.8241 -7.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9518 1.7454 -6.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1933 1.8045 -5.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2387 -2.4533 -1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2924 -2.1086 1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0483 -1.1358 3.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0093 -3.3240 1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2527 -4.2932 -0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 4 5 2 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 6 7 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 32 1 0 0 0 0 10 16 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 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 16 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > ZINC03263147 $$$$ ZINC03265925 -OEChem-08230709463D 55 58 0 1 0 0 0 0 0999 V2000 10.9697 4.9438 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1258 4.3757 -0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0544 4.7297 -2.1699 C 0 0 2 0 0 0 0 0 0 0 0 0 12.6842 5.5658 -2.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5977 4.8511 -2.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8455 3.5842 -2.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4554 2.6670 -1.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9098 2.9207 -1.1262 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3711 2.1503 -0.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6731 3.3163 -2.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7529 1.4636 -1.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5081 1.2746 -1.3498 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8373 0.1253 -0.9119 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5467 -0.0706 -1.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9646 0.7501 -1.9299 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8390 -1.2830 -0.7852 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5045 -2.2274 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8383 -3.3569 0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5131 -3.5550 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8479 -2.6235 -0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5043 -1.4922 -1.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1609 -2.8858 -1.1323 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9184 -4.2794 -0.9966 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9433 -2.1900 -2.3520 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2359 -2.1306 0.0150 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3005 -0.7424 0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6896 0.0851 -0.7716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7546 1.4567 -0.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4276 2.0068 0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0372 1.1848 1.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9754 -0.1875 1.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5078 3.7313 0.6352 Cl 0 0 0 0 0 0 0 0 0 0 0 0 13.4962 4.6296 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0460 4.5855 1.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0173 6.0327 0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0222 4.6179 -0.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1472 5.7382 -2.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5707 4.9373 -3.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8150 3.4506 -2.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7578 3.2871 -2.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3146 2.8126 -3.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2700 0.7347 -0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3016 -0.5294 -0.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5385 -2.0737 0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3518 -4.0882 1.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9959 -4.4410 0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9853 -0.7681 -1.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6493 -2.6518 0.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1639 -0.3437 -1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2836 2.1007 -1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5616 1.6167 2.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4510 -0.8286 1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2600 4.0909 -0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7144 5.6973 -0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4907 4.2814 0.9934 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 8 1 0 0 0 0 2 3 1 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 37 1 0 0 0 0 5 38 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 11 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 12 2 0 0 0 0 11 42 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 43 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 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 46 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 47 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 48 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 49 1 0 0 0 0 28 29 1 0 0 0 0 28 50 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 51 1 0 0 0 0 31 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 M END > ZINC03265925 $$$$ ZINC03266164 -OEChem-08230709463D 46 47 0 0 0 0 0 0 0999 V2000 -3.7352 14.1992 -0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1697 13.6776 -0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9553 14.0922 -1.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1512 12.1744 -0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6923 11.5537 0.8928 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6770 10.1763 0.9921 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1173 9.4143 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5696 10.0411 -1.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5937 11.4186 -1.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1002 8.0192 0.0721 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2069 7.3575 0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5992 8.2288 0.9474 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.2175 6.0098 0.4763 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0782 5.2968 0.0810 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0884 3.9982 0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8907 3.2486 -0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9016 1.8497 -0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7909 1.1549 -0.6965 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6428 1.8417 -1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6299 3.2401 -1.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7420 3.9354 -0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4432 1.0909 -1.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4527 -0.1240 -1.5090 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6612 1.7525 -1.9181 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8021 0.9491 -2.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7485 15.2864 -0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1755 13.9038 0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2595 13.7789 -1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6454 14.0979 0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9773 13.7206 -1.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9686 15.1794 -1.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4796 13.6719 -2.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1277 12.1467 1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1001 9.6921 1.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1297 9.4517 -1.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1722 11.9064 -2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2919 7.5279 -0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0140 5.5336 0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9752 3.4679 0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7880 1.3193 0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7994 0.0750 -0.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7416 3.7702 -1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7333 5.0153 -0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1194 0.3255 -1.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5219 0.3147 -3.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6215 1.6041 -2.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 39 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 40 1 0 0 0 0 18 19 1 0 0 0 0 18 41 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 42 1 0 0 0 0 21 43 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 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > ZINC03266164 $$$$ ZINC03268653 -OEChem-08230709463D 48 50 0 0 0 0 0 0 0999 V2000 -1.4404 -6.5990 -9.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4258 -6.1441 -7.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1246 -5.3920 -7.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1100 -4.9371 -5.9609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1911 -4.1850 -5.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2052 -3.7494 -4.2753 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2911 -3.0433 -3.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3001 -2.6244 -2.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3273 -1.9581 -1.9430 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3693 -1.6701 -2.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4764 -0.9613 -2.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5226 -0.6811 -3.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5113 -1.0883 -4.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4537 -1.7777 -4.9129 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3578 -2.0841 -4.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3049 -2.7619 -4.5713 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2230 -2.9226 -1.6062 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2314 -2.4410 -0.0218 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4871 -2.8335 0.5154 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0033 -2.8662 0.5385 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2083 -0.6792 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3779 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1721 2.0856 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3790 1.4094 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3965 0.0274 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1494 3.8215 0.0110 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3674 -7.1348 -9.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3725 -5.7285 -9.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5918 -7.2579 -9.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4937 -7.0147 -7.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2744 -5.4852 -7.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0567 -4.5215 -8.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7240 -6.0509 -7.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1779 -5.8077 -5.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9586 -4.2782 -5.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2590 -3.3145 -6.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0398 -4.8439 -5.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4549 -3.9549 -3.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4985 -0.6397 -1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3726 -0.1360 -2.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3523 -0.8542 -5.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4582 -2.0878 -5.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4648 -3.4133 -1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5566 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9591 1.9053 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3073 1.9614 -0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3386 -0.5006 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 6 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 39 1 0 0 0 0 7 16 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 41 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 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 20 2 0 0 0 0 18 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 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 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > ZINC03268653 $$$$ ZINC03278339 -OEChem-08230709463D 50 53 0 0 0 0 0 0 0999 V2000 1.9547 0.7899 -7.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9017 1.2344 -6.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2371 0.2132 -6.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5316 1.3306 -5.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5379 2.5370 -4.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1149 2.6250 -3.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6851 1.5065 -2.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6835 0.3013 -3.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1026 0.2122 -4.8252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4205 1.6187 -1.2997 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6668 2.9978 -1.0619 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4522 0.6424 -1.2581 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2766 1.1456 -0.1997 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0826 1.8651 -0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1112 3.2523 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0669 3.9657 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2794 3.2991 0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3130 1.9078 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1298 1.1925 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8551 1.0581 0.1608 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2097 1.2026 1.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5446 1.8554 2.8076 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9386 1.8826 4.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3216 2.5441 5.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8530 2.4650 6.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0068 1.7385 6.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6365 1.0788 5.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1116 1.1525 4.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5609 0.4925 2.8102 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4381 4.0030 0.2786 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3491 -0.1847 -7.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4991 0.7203 -8.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7660 1.5174 -7.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5073 2.2089 -7.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9873 0.5298 -6.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6927 0.1436 -7.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1573 -0.7614 -6.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 3.4107 -5.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1198 3.5676 -2.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1329 -0.5716 -3.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0974 -0.7304 -5.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4342 0.3697 0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0555 3.7746 -0.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0417 5.0443 0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1527 0.1138 -0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4219 3.1183 5.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3621 2.9796 7.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4094 1.6888 7.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5356 0.5093 5.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8376 4.2474 -0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 39 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 40 1 0 0 0 0 9 41 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 42 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 17 18 2 0 0 0 0 17 30 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 21 29 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 30 50 1 0 0 0 0 M END > ZINC03278339 $$$$ ZINC03283026 -OEChem-08230709463D 46 48 0 0 0 0 0 0 0999 V2000 1.6417 7.6760 7.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8698 6.5755 6.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5985 6.6117 7.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4700 5.2125 7.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9645 6.7984 5.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1998 6.8079 4.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2867 7.0123 3.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1381 7.2063 2.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0969 7.2015 3.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1841 6.9928 4.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2488 7.4668 0.7464 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5518 7.9745 0.4939 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0718 8.1655 0.3646 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1720 5.9793 0.0226 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0442 5.1742 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2066 5.7446 0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3399 4.9545 0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2383 3.5846 0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9735 2.9706 0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1804 3.7730 0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4399 3.1582 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5363 1.8032 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4014 1.0137 0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8359 1.5747 0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3544 2.8271 0.7266 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9007 5.7069 0.5716 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2142 8.6470 7.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5733 7.5148 8.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6878 7.6501 7.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1484 5.8278 6.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6670 6.4506 8.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0261 7.5827 6.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5160 5.1867 6.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4015 5.0513 8.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9200 4.4285 6.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0972 6.6560 5.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2519 7.0201 2.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9940 7.3575 2.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1493 6.9850 4.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9101 5.6672 -0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3095 6.8176 0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3279 3.7575 0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5063 1.3331 0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5048 -0.0593 0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7072 0.9503 0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7691 2.5437 -0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 37 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 26 1 0 0 0 0 18 19 2 0 0 0 0 18 25 1 0 0 0 0 19 24 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 24 2 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > ZINC03283026 $$$$ ZINC03283332 -OEChem-08230709463D 52 55 0 0 0 0 0 0 0999 V2000 -4.5065 5.3077 -1.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6500 3.9520 -0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8442 3.2647 -0.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9766 2.0206 -0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9143 1.4598 0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7160 2.1393 0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5812 3.3920 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3715 4.0844 0.0470 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1782 3.3844 0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0301 4.0848 0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1693 3.4326 0.4875 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1851 2.0963 0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3870 1.3784 0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3772 0.0216 0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1890 -0.6672 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0048 -0.0026 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0228 1.3961 0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1756 2.0731 0.0313 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2132 -2.1685 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6701 -0.7442 0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0137 5.4661 0.5056 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4241 6.2904 0.7769 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0857 7.6697 0.8243 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0806 5.6298 1.8501 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4387 6.0695 -0.6466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3584 6.9636 -1.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1547 6.7914 -2.8147 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0316 5.7249 -2.8809 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1121 4.8297 -1.8293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3188 5.0058 -0.7093 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2135 3.4904 -1.9114 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.1468 5.1893 -2.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4744 5.8087 -1.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7944 5.9057 -0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6755 3.6994 -1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9115 1.4853 -0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0209 0.4877 0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8857 1.6993 1.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3659 5.0543 0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3160 1.8999 0.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9095 -0.5496 -0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3615 -2.4411 -1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0290 -2.5716 0.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2665 -2.5787 0.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1246 -0.8391 -0.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3507 -0.2111 1.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4703 -1.7362 0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8239 5.9496 0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6735 7.7970 -1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0920 7.4906 -3.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6539 5.5907 -3.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3844 4.3098 0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 36 1 0 0 0 0 5 6 2 0 0 0 0 5 37 1 0 0 0 0 6 7 1 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 39 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 21 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 20 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 41 1 0 0 0 0 17 18 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 22 23 2 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 28 29 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 52 1 0 0 0 0 M END > ZINC03283332 $$$$ ZINC03285382 -OEChem-08230709463D 53 56 0 0 0 0 0 0 0999 V2000 5.0911 6.0127 -6.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7522 6.7176 -7.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4484 6.9398 -7.6235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4288 6.4530 -6.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7734 5.7361 -5.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1279 5.5259 -5.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8072 5.2724 -4.8128 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5435 5.4774 -5.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1988 6.1939 -6.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1380 6.6594 -7.0894 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1361 6.4073 -6.6019 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5449 7.2448 -7.9708 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9647 7.2714 -8.0218 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7603 8.4296 -7.9716 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0094 6.2853 -9.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2583 6.4697 -9.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6810 5.7133 -10.9445 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 4.7794 -11.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4397 4.5992 -10.9928 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8592 5.3522 -9.9123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3587 3.8335 -12.8662 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4559 4.9931 -4.2903 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1043 4.2510 -3.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3821 3.8330 -2.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0204 3.0696 -1.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9522 3.7251 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5951 3.1057 1.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7392 1.5847 1.2635 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 -0.7612 1.5969 -1.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1319 5.8493 -5.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5337 7.0936 -7.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1999 7.4888 -8.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4050 4.9809 -4.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8303 6.0660 -6.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9202 7.2019 -9.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6730 5.8544 -11.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1036 3.8700 -11.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8510 5.2114 -9.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3877 5.1458 -4.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4963 4.8849 -2.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4669 3.3629 -3.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9827 3.1992 -2.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9533 4.7212 -2.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1660 4.7835 -0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4362 3.3559 1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2580 3.4946 2.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7956 1.3229 1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2951 1.1298 2.1489 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 1.0088 1.4661 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1604 1.4108 -2.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7118 1.0711 -1.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 2 3 2 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 3 33 1 0 0 0 0 4 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 34 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 35 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 36 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 24 44 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 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > ZINC03285382 $$$$ ZINC03285566 -OEChem-08230709463D 44 45 0 1 0 0 0 0 0999 V2000 -0.6939 8.0120 1.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2532 7.4048 -0.1648 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6379 7.7146 -1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2402 5.9016 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2846 5.2851 -0.0515 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0679 5.2423 0.0290 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0494 3.8433 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9890 3.1416 -0.7279 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9690 1.7608 -0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0148 1.0759 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9196 1.7714 0.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9077 3.1538 0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1113 0.9075 1.6591 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5945 7.8568 -0.3613 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7602 8.9942 -1.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7911 9.5854 -1.5052 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0639 9.5003 -1.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2299 10.6391 -2.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5812 11.1637 -2.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6977 10.4851 -1.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9631 10.9790 -1.9765 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1350 12.1498 -2.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0277 12.8316 -3.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7551 12.3466 -2.9786 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2008 13.9775 -3.9186 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0226 14.6239 -4.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3852 12.6323 -2.9242 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7033 9.0993 1.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3092 7.7022 1.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3292 7.6672 1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7630 5.7377 0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7349 3.6755 -1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6997 1.2151 -1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0016 -0.0040 -0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6397 3.6967 1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9243 8.9755 -0.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3694 11.1640 -2.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5671 9.5748 -1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8239 10.4546 -1.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8966 12.8763 -3.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3840 14.8949 -3.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4833 13.9465 -5.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3016 15.5232 -4.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6974 13.2426 -2.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 31 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 32 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 10 11 2 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 35 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 M END > ZINC03285566 $$$$ ZINC03285569 -OEChem-08230709463D 44 45 0 1 0 0 0 0 0999 V2000 -3.2466 3.7503 1.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5693 4.1404 0.2520 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2149 3.8695 -0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2556 3.4125 0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2149 4.0354 0.1269 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2371 2.0692 0.0191 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 1.3843 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0513 1.8619 0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2527 1.1810 0.7632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3935 0.0242 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3315 -0.4546 -0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1264 0.2230 -0.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5124 -1.9073 -1.6612 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3361 5.5501 0.2360 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3140 6.3271 -0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3368 5.8200 -0.6948 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1494 7.7345 -0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1285 8.5124 -0.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9579 9.9712 -0.8814 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7819 10.5569 -0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6247 11.9245 -0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6302 12.7251 -0.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8048 12.1493 -1.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9687 10.7787 -1.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7869 12.9374 -1.9676 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9630 12.2805 -2.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4690 14.0730 -1.0151 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4245 2.6750 1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 4.0213 2.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1968 4.2769 1.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0697 1.5773 -0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9423 2.7649 1.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0834 1.5523 1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3339 -0.5068 0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7025 -0.1509 -1.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2414 8.1847 0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0365 8.0622 -1.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9979 9.9367 0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7169 12.3753 -0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8761 10.3313 -1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4276 11.7287 -1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6641 13.0225 -2.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6945 11.5892 -3.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0586 14.3935 -1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 31 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 32 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 10 11 2 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 35 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 M END > ZINC03285569 $$$$ ZINC03299616 -OEChem-08230709463D 51 53 0 0 0 0 0 0 0999 V2000 2.3146 0.2924 0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1818 1.6652 0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9293 2.2481 0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1944 1.4597 0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0638 0.0798 0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1961 -0.5016 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1976 -0.7208 0.0092 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2649 -2.2156 0.7189 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5734 -2.7177 0.4849 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0967 -2.9129 0.3086 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1219 -1.9733 2.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1275 -1.9784 3.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2479 -1.7847 4.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8972 -1.5938 5.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1564 -1.5952 4.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2600 -1.7845 3.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7779 -1.3929 6.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4377 -1.3921 7.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5564 -1.1922 8.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4423 -1.0268 9.3503 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7717 -1.1915 9.2575 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8905 -0.9915 10.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9038 0.5070 11.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0279 0.7159 12.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3281 0.0813 13.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 -1.4173 12.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1907 -1.6261 11.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7661 2.1925 0.1938 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2945 -0.1593 0.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0584 2.2835 0.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8291 3.3205 0.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3010 -1.5735 0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9451 -0.4010 -0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0107 -2.1308 2.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2238 -1.7852 4.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0455 -1.4488 5.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2318 -1.7859 2.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6642 -1.2460 7.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3240 -1.5390 6.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5678 -1.3234 8.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0430 -1.4582 11.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7513 0.9737 10.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9775 0.9592 10.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1804 0.2492 13.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0374 1.7835 12.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4165 0.2301 14.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1756 0.5480 12.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4673 -1.8840 13.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2411 -1.8694 13.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1812 -2.6937 10.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0382 -1.1595 10.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 2 3 2 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 31 1 0 0 0 0 4 5 2 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 8 9 2 0 0 0 0 8 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 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 27 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 M END > ZINC03299616 $$$$ ZINC03309652 -OEChem-08230709463D 55 58 0 0 0 0 0 0 0999 V2000 -1.9794 2.5562 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9979 1.9431 -0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1318 1.2807 -0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3093 1.9673 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3484 1.3583 0.6777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2128 0.0602 1.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0384 -0.6320 0.9158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0078 -0.0230 0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1975 -0.7207 0.0092 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1802 -2.1035 -0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3994 -2.8172 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3966 -4.1290 -0.3093 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2319 -4.7943 -0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2032 -6.1934 -0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0078 -6.8465 -0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1910 -6.1452 -0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2002 -4.7876 -0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0133 -4.0814 -0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0299 -2.7446 -0.1169 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -6.8984 -0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0174 -8.3484 -0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6035 -2.1298 -0.1748 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0325 -2.9596 -0.2836 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.0706 -1.9922 -0.2072 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9017 -3.8515 -1.3820 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1668 -3.9575 1.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7815 -3.4551 2.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8880 -4.2377 3.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3796 -5.5231 3.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7641 -6.0262 2.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6628 -5.2443 1.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1259 -7.6406 2.3034 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3790 1.7725 0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4618 3.2976 0.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7965 3.0353 -0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5983 2.7268 -1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5155 1.2018 -1.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4186 2.9808 -0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2681 1.8973 0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0265 -0.4126 1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9330 -1.6454 1.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0355 -0.2383 -0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1256 -6.7500 -0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 -4.2562 -0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7765 -7.1630 0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3842 -7.8060 -0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2720 -6.2710 -0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 -8.7938 0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8485 -8.6813 -1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9302 -8.6564 -1.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6088 -1.1631 -0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1789 -2.4508 2.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3689 -3.8449 4.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4632 -6.1346 4.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1864 -5.6381 0.2773 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 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 38 1 0 0 0 0 5 6 1 0 0 0 0 5 39 1 0 0 0 0 6 7 2 0 0 0 0 6 40 1 0 0 0 0 7 8 1 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 42 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 22 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 21 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 44 1 0 0 0 0 18 19 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 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 23 1 0 0 0 0 22 51 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 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 32 1 0 0 0 0 31 55 1 0 0 0 0 M END > ZINC03309652 $$$$ ZINC03309668 -OEChem-08230709463D 52 55 0 0 0 0 0 0 0999 V2000 -7.2523 -0.2969 0.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9841 -0.8896 0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0119 -2.1301 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8508 -2.6774 -0.7819 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6595 -1.9844 -0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6270 -0.7405 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7958 -0.1934 0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4228 -0.0385 0.0246 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2286 -0.7276 0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 -0.0220 0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1392 -0.6648 0.2998 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1377 -1.9949 0.4736 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3404 -2.7019 0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3133 -4.0534 0.7996 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1064 -4.7474 0.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0791 -4.0933 0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0892 -2.7003 0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2436 -2.0341 0.3442 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1118 -6.2424 1.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6071 -4.8074 0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 1.3537 -0.0146 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4323 2.1840 -0.0388 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1065 3.5497 -0.2575 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1729 1.7493 1.0933 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3229 1.6449 -1.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1595 2.2991 -2.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8585 1.8773 -3.7829 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7210 0.8009 -3.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8845 0.1457 -2.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1889 0.5720 -1.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9680 -1.2058 -2.3702 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.7462 0.2954 0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9163 -1.0985 1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0116 0.3410 1.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9428 -2.6724 -0.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8761 -3.6460 -1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7536 -2.4108 -1.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7749 0.7756 0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4218 0.9307 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2837 -2.1762 0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0079 -4.6441 0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1702 -6.7316 0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9731 -6.5291 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1959 -6.5478 1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9766 -5.1181 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3439 -4.1624 1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4367 -5.6873 1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8383 1.8291 -0.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4858 3.1401 -2.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7310 2.3891 -4.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2674 0.4717 -4.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3195 0.0637 -0.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 36 1 0 0 0 0 5 6 2 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 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 39 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 21 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 20 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 41 1 0 0 0 0 17 18 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 22 23 2 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 28 29 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 52 1 0 0 0 0 M END > ZINC03309668 $$$$ ZINC03309677 -OEChem-08230709463D 49 52 0 0 0 0 0 0 0999 V2000 4.2912 -4.2093 -1.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9318 -3.6458 -1.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7861 -2.3029 -0.9413 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5219 -1.7734 -0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4139 -2.6466 -0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6011 -4.0246 -0.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8423 -4.5044 -1.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0380 -5.9848 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7985 -2.1504 -0.2323 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9503 -0.8541 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1578 0.0193 -0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3522 -0.4543 -0.4643 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3832 0.0096 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0906 2.2355 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3088 1.7931 0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4024 2.6364 0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2833 3.9233 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0707 4.3688 -0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9744 3.5290 -0.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2034 -0.3411 0.2405 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5030 -1.3581 0.3785 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6204 -0.5461 0.7122 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4862 -2.1966 -0.7686 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2044 -2.3995 1.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6325 -2.0145 3.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3994 -2.8314 4.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7375 -4.0336 3.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3085 -4.4191 2.6924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5473 -3.6036 1.6004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4778 -5.9291 2.4835 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4255 -4.2333 -2.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0614 -3.5813 -0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3700 -5.2208 -1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6402 -1.6482 -1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2354 -4.7022 -0.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8913 -6.2299 -2.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0484 -6.2622 -0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3158 -6.5330 -0.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9079 1.7457 0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4016 0.7894 0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3507 2.2919 0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1392 4.5819 0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9810 5.3745 -0.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0277 3.8775 -0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3187 0.6134 0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1496 -1.0753 3.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7347 -2.5304 5.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5557 -4.6719 4.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2165 -3.9061 0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 34 1 0 0 0 0 4 12 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 8 38 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 14 1 0 0 0 0 13 39 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 17 18 2 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 21 22 2 0 0 0 0 21 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 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 27 28 2 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 49 1 0 0 0 0 M END > ZINC03309677 $$$$ ZINC03316268 -OEChem-08230709463D 53 55 0 0 0 0 0 0 0999 V2000 6.2169 -1.8237 -1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8933 -2.0600 -1.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0485 -2.6291 -0.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5241 -2.9581 0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8478 -2.7288 0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6989 -2.1579 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0394 -1.9202 0.3731 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6796 -0.8548 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0701 -0.0505 -0.8208 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1526 -0.6628 0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6282 0.6129 -0.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1238 0.8078 -0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3570 1.0522 1.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8525 1.2471 1.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3546 2.4517 0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1215 2.2073 -0.8767 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6259 2.0124 -1.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3606 -2.9288 -0.9971 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0649 -2.1178 -2.1257 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6280 -2.8407 0.2173 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2510 -4.5019 -1.5029 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9551 -4.9228 -2.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6786 -6.1080 -2.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3740 -6.5214 -3.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3504 -5.7559 -4.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6304 -4.5746 -4.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9332 -4.1565 -3.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2257 -6.2785 -6.2794 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.8762 -1.3792 -1.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5178 -1.8003 -2.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8607 -3.3983 1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2197 -2.9898 1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5079 -2.5223 0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3287 -0.5773 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7032 -1.5181 -0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4521 0.5274 -1.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0777 1.4682 -0.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6654 -0.0856 -0.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8153 1.9455 1.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9992 0.1940 1.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3941 0.3537 1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0186 1.4212 2.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4201 2.5905 0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8130 3.3450 0.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6631 1.3139 -1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4792 3.0655 -1.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4598 1.8383 -2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0843 2.9057 -0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6979 -5.1311 -1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6970 -6.7060 -1.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9403 -7.4406 -3.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6138 -3.9792 -5.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3712 -3.2346 -3.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 2 3 2 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 18 1 0 0 0 0 4 5 2 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 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 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 M END > ZINC03316268 $$$$ ZINC03323310 -OEChem-08230709463D 51 53 0 0 0 0 0 0 0999 V2000 5.5406 2.4891 3.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1642 3.9015 3.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2714 4.1321 4.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9280 5.4248 4.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4732 6.4950 4.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3701 6.2596 3.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7126 4.9640 2.8004 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6849 4.7076 1.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0336 8.1465 4.5978 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5513 8.4421 3.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9668 9.7022 3.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8051 9.9335 2.9995 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2207 8.9065 2.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8018 7.6451 2.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9666 7.4149 2.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9571 9.1412 1.5508 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9058 9.9974 0.1343 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1779 11.1873 0.4051 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2312 10.0150 -0.3778 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0616 9.0634 -1.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5578 8.2055 -1.8946 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1977 7.4720 -2.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5808 7.5967 -2.7922 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2002 8.4547 -1.8929 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4387 9.1894 -1.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3491 6.8550 -3.6964 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8803 6.6091 -4.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7571 6.9523 -5.2385 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7495 5.9021 -5.9437 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4113 2.1829 3.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7062 1.8225 3.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7764 2.4403 2.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8453 3.2999 5.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2340 5.6042 5.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7991 7.0889 2.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6995 4.6803 2.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4530 3.7521 1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6053 5.5051 0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4214 10.5010 4.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3509 10.9133 3.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3446 6.8453 1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4208 6.4351 2.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8033 8.8023 1.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6335 8.1093 -1.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2867 6.8025 -3.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2760 8.5505 -1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9195 9.8599 -0.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2191 6.5178 -3.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2023 5.7891 -6.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6522 6.4874 -6.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0227 4.9186 -5.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 8 38 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 39 1 0 0 0 0 12 13 1 0 0 0 0 12 40 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 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 17 18 2 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 M END > ZINC03323310 $$$$ ZINC03328159 -OEChem-08230709463D 46 49 0 0 0 0 0 0 0999 V2000 4.9086 0.7442 8.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4132 1.7471 7.8367 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1758 2.8220 8.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6405 3.7447 7.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3496 3.5924 5.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5800 2.5167 5.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1142 1.5916 6.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2797 2.3621 4.2156 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9921 1.1033 3.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5654 0.9671 2.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2838 -0.2212 1.8724 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4124 -1.3103 2.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1232 -2.5885 2.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2558 -3.6788 2.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6753 -3.5449 4.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9644 -2.3200 4.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8390 -1.1741 3.9875 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1174 0.0427 4.4783 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4377 2.0925 1.5648 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9389 1.9388 -0.0068 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7315 0.9113 -0.5858 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8829 3.2526 -0.5454 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2829 1.3380 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1224 2.0367 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0756 1.3467 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0529 -0.0096 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6992 -0.3491 0.0291 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3825 -1.1255 0.0982 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.8617 4.5952 4.9942 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6415 -0.0541 8.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7538 1.2379 9.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9653 0.3236 8.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4085 2.9411 9.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2351 4.5833 7.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5193 0.7517 6.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2722 3.1349 3.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7965 -2.7069 1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0328 -4.6605 2.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7726 -4.4240 4.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2884 -2.2306 5.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6406 2.9697 1.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1330 3.1166 0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0149 1.8793 0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1329 5.3973 4.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8060 5.0105 5.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0165 4.1031 4.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 5 6 2 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 36 1 0 0 0 0 9 18 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 15 16 2 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 20 21 2 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 23 27 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 26 2 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 M END > ZINC03328159 $$$$ ZINC03328185 -OEChem-08230709463D 52 55 0 0 0 0 0 0 0999 V2000 5.3575 4.9761 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9449 4.2683 -1.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6107 3.5965 -1.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4436 4.2847 -1.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2193 3.6719 -1.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1611 2.3627 -0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3354 1.6762 -0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5564 2.2929 -0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0760 1.7397 -0.6016 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2084 0.3780 -0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4390 -0.2658 -0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5782 -1.5572 -0.7736 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5473 -2.2673 -1.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6711 -3.6453 -1.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3900 -4.3446 -1.9852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6003 -3.7115 -2.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7555 -2.3762 -2.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6831 -1.6238 -1.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8098 -0.3066 -1.3110 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5046 0.4683 -0.0594 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8995 -0.3004 0.3941 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5140 -1.3787 1.2353 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8016 0.7122 0.8187 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5946 -1.0176 -1.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7344 -2.3900 -1.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2797 -2.9536 -2.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6863 -2.1433 -3.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5458 -0.7694 -3.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0049 -0.2075 -2.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8575 1.2885 -1.9937 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2192 -2.6933 -4.4484 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4352 4.2458 0.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3225 5.4621 -0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6089 5.7247 0.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6936 3.5197 -1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8672 4.9986 -2.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4896 5.3025 -1.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3082 4.2097 -1.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2935 0.6596 -0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4699 1.7581 -0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8431 2.2600 -0.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6044 -4.1490 -1.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2910 -5.4045 -2.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4275 -4.2871 -2.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7000 -1.8980 -2.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4328 1.4321 0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4176 -3.0217 -0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3892 -4.0256 -2.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8628 -0.1364 -4.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9050 1.5915 -2.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6727 1.7729 -2.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8882 1.5833 -0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 3 1 0 0 0 0 2 35 1 0 0 0 0 2 36 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 37 1 0 0 0 0 5 6 1 0 0 0 0 5 38 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 39 1 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 9 41 1 0 0 0 0 10 19 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 16 17 2 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 21 22 2 0 0 0 0 21 23 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 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 28 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > ZINC03328185 $$$$ ZINC03328452 -OEChem-08230709463D 46 49 0 0 0 0 0 0 0999 V2000 6.4981 2.9898 9.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1742 2.8231 8.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4121 1.7479 7.8369 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1094 1.5948 6.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5800 2.5167 5.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3448 3.5955 5.9965 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6393 3.7455 7.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4690 4.9157 7.7996 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2797 2.3621 4.2156 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1617 1.0912 3.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7419 0.9370 2.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6204 -0.2637 1.8019 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9064 -1.3470 2.5396 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7899 -2.6375 1.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0799 -3.7224 2.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4925 -3.5708 4.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6168 -2.3337 4.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3259 -1.1929 3.8825 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4404 0.0357 4.4082 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4516 2.0571 1.5642 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9602 1.8825 -0.0075 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8795 0.9912 -0.6238 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7181 3.1913 -0.5051 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4029 1.0588 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1579 1.5899 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0663 0.7413 0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2749 -0.5981 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0563 -0.6919 -0.0247 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8886 -1.8865 0.0438 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7214 3.5863 10.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5481 2.0100 10.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4591 3.4935 9.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0498 1.0296 8.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5111 0.7571 6.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7083 4.3164 5.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8143 5.7543 8.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0330 4.6327 8.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1598 5.2063 7.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1537 3.1434 3.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4709 -2.7697 0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9888 -4.7135 2.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7168 -4.4460 4.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9376 -2.2307 5.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5364 2.9429 1.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0203 2.6603 0.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9368 1.1387 0.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 39 1 0 0 0 0 10 19 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 16 17 2 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 24 28 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 27 2 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 M END > ZINC03328452 $$$$ ZINC03333451 -OEChem-08230709463D 50 52 0 0 0 0 0 0 0999 V2000 5.7777 -2.8745 1.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5206 -3.1845 0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9381 -2.3962 -0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6140 -1.2989 -0.9017 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8693 -0.9808 -0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4569 -1.7701 0.5582 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7304 -1.4531 1.0436 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5710 -2.4359 1.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2611 -3.5967 1.2564 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8957 -2.0927 2.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6508 -3.3810 2.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9958 -3.0325 3.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9167 -2.3584 1.9901 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3275 -2.9043 2.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0425 -4.3780 2.7049 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7116 -4.3165 3.4826 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3342 -2.7951 -1.0112 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0936 -4.1521 -0.6649 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2836 -2.3310 -2.3533 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2447 -1.8880 -0.1553 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1337 -2.0511 1.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0887 -0.9386 2.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9794 -1.1028 3.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9146 -2.3742 3.9679 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9592 -3.4844 3.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0685 -3.3261 1.7753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7773 -2.5769 5.6865 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2321 -3.4905 1.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9919 -4.0432 0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1581 -0.6878 -1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3949 -0.1212 -0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0083 -0.5259 1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4856 -1.4956 1.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7262 -1.5238 2.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0609 -3.9781 3.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8203 -3.9499 1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8429 -2.3690 3.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6256 -2.6443 0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8904 -1.2747 2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7622 -2.3643 3.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9782 -2.8505 1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8378 -4.7681 3.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9332 -4.9900 1.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9068 -4.2759 4.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1007 -5.1880 3.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6837 -1.2434 -0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1388 0.0539 1.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9488 -0.2383 4.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9085 -4.4755 3.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1029 -4.1928 1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 4 5 2 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 16 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 16 1 0 0 0 0 15 42 1 0 0 0 0 15 43 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 2 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > ZINC03333451 $$$$ ZINC03358843 -OEChem-08230709463D 44 47 0 0 0 0 0 0 0999 V2000 -9.3197 -7.5216 -0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9421 -6.0673 -0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7966 -5.7049 0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4476 -4.3736 0.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2487 -3.3972 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4013 -3.7643 -0.7299 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7418 -5.0984 -0.8393 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9889 -5.4981 -1.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8989 -2.0490 0.0622 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5676 -1.6882 0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4876 -2.4446 0.2211 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2505 -1.8766 0.4199 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1507 -0.5773 0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8639 -0.0772 0.5548 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7125 0.4013 0.9076 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3497 -0.7944 0.8492 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0433 -0.0787 1.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1016 -0.8100 1.0729 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1079 -0.2449 1.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3005 -0.2144 1.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3343 -0.8571 1.2681 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3060 1.2401 1.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4866 1.9492 1.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4336 3.3111 1.9011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2162 3.9797 1.8913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0386 3.2976 1.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0662 1.9166 1.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0698 1.2053 1.2688 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.9536 -7.8013 0.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8615 -7.6824 -1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4174 -8.1329 -0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1747 -6.4643 0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5529 -4.0913 1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0285 -3.0077 -1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8322 -5.5239 -0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1877 -4.7738 -2.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8487 -6.4856 -2.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5847 -1.3646 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3328 -1.2787 -0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4925 -1.5464 1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4361 1.4346 1.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3465 3.8637 2.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1931 5.0477 2.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0979 3.8280 1.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 33 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 38 1 0 0 0 0 10 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 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 28 2 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 25 2 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 26 27 2 0 0 0 0 26 44 1 0 0 0 0 27 28 1 0 0 0 0 M END > ZINC03358843 $$$$ ZINC03371479 -OEChem-08230709463D 53 55 0 0 0 0 0 0 0999 V2000 3.7273 -1.6814 -1.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6564 -0.7966 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8080 0.2105 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7672 -1.6689 1.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3431 -0.0575 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1539 -0.7619 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0507 -0.0840 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0661 1.2982 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1231 2.0026 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3277 1.3247 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3794 2.0371 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8020 2.2896 1.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0020 2.9803 1.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7146 3.3828 0.8155 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3446 3.1748 3.0140 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3011 3.1484 -0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5126 2.7040 3.9857 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3962 2.0723 3.6631 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0550 1.8734 2.4404 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9270 2.9383 5.6822 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5034 2.1419 6.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6446 2.2230 7.9646 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6126 2.7659 8.4540 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6955 1.6923 8.7608 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7788 1.8488 10.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0179 1.8612 10.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0968 2.0099 12.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9441 2.1579 12.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2923 2.1519 12.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3792 1.9977 10.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5871 1.9923 10.3001 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6483 -1.0599 -2.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6771 -2.2160 -1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9068 -2.3989 -1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7575 0.8409 0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7579 -0.3240 -0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7290 0.8320 -0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9468 -2.3863 1.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7170 -2.2034 1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7167 -1.0385 2.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1659 -1.8418 0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9798 -0.6344 0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1111 3.0825 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2568 1.8751 -0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2653 2.9887 -0.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1379 1.4374 -0.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4586 1.0963 6.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5887 2.6491 6.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0455 1.2020 8.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9193 1.7502 10.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0607 2.0154 12.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0096 2.2788 13.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1907 2.2681 12.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 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 11 46 1 0 0 0 0 12 13 2 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 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 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 M END > ZINC03371479 $$$$ ZINC03372497 -OEChem-08230709463D 49 52 0 0 0 0 0 0 0999 V2000 -3.7870 -2.8804 -4.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5614 -1.6474 -3.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0122 -1.8498 -2.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3106 -1.2773 -1.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7288 -1.4656 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9960 -0.8632 1.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4555 -1.0783 2.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6058 -1.8684 2.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0067 -2.0535 3.7078 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2700 -2.4220 1.5461 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8665 -2.2476 0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5642 -2.8262 -0.7796 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1422 -2.6205 -2.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8291 -3.1836 -3.1099 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7693 -0.0225 0.8669 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2965 -1.0813 0.8884 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0349 0.0344 0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 1.3391 0.3983 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1775 2.0258 0.1835 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3257 1.3772 0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -0.2982 0.4780 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6121 1.8665 -0.0224 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8285 3.2455 -0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.7274 -0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1365 5.0885 -0.9262 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2564 5.9740 -0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1622 5.4935 0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9479 4.1329 0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4661 7.3140 -0.4199 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6124 7.7387 -1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4318 -3.7574 -4.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4609 -2.7339 -5.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9166 -3.0282 -3.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4318 -1.4995 -4.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9165 -0.7703 -3.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4356 -0.6806 -1.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9412 -0.6449 3.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4412 -3.4248 -0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5222 -4.0687 -3.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6853 0.7327 1.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8510 0.4667 -0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3597 1.2521 -0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6150 3.0380 -1.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9881 5.4635 -1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4775 6.1837 0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0955 3.7590 1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5132 7.3343 -0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5365 7.3781 -2.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6617 8.8276 -1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 34 1 0 0 0 0 2 35 1 0 0 0 0 3 13 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 11 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 37 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 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 22 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 29 30 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 M END > ZINC03372497 $$$$ ZINC03383408 -OEChem-08230709463D 49 51 0 1 0 0 0 0 0999 V2000 -2.3333 -10.9667 0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6898 -9.6316 -0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7534 -9.8377 -1.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7352 -8.6707 -0.5382 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4972 -7.3066 -0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4128 -6.6813 -0.0024 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3872 -5.3063 0.0349 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4520 -4.6200 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5787 -5.9321 -0.7802 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6951 -2.8755 -0.3792 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1215 -2.1973 0.2162 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3046 -2.5883 -0.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9116 -2.6024 1.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1504 -0.6943 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2108 -0.1057 0.1245 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 -0.0179 1.3932 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0726 2.0735 -0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0929 3.4547 -0.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0587 4.1677 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9996 3.5044 0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0288 2.1118 0.5876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1635 1.3943 1.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9225 0.3774 2.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9823 -0.2905 2.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2817 0.0553 2.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5268 1.0673 1.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 1.7381 0.8941 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9025 -11.3497 -0.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5555 -11.6817 0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0004 -10.8198 1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1206 -9.2486 0.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2950 -8.8866 -1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0244 -10.5527 -1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3226 -10.2207 -2.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5935 -8.9863 -0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8907 -3.6895 1.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0339 -2.1949 2.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7285 -2.2114 2.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8454 -0.4772 -0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8803 1.5228 -1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9174 3.9809 -1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0798 5.2475 -0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8043 4.0646 1.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9084 0.1098 2.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7967 -1.0819 3.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1080 -0.4670 2.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5434 1.3331 1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6673 2.5278 0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 36 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 20 21 2 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 44 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 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 26 27 2 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > ZINC03383408 $$$$ ZINC03416929 -OEChem-08230709463D 53 57 0 0 0 0 0 0 0999 V2000 -6.4138 0.6259 -7.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9498 0.9735 -7.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3715 1.2459 -6.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0285 1.5648 -6.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2636 1.6103 -7.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8430 1.3426 -8.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1850 1.0195 -8.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5518 2.0167 -7.0801 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3545 2.6511 -5.8239 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2134 2.6416 -8.3106 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2878 0.5903 -7.0270 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0840 -0.3026 -5.9689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0610 -1.6601 -6.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2625 -2.5410 -5.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3202 -2.0697 -3.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1806 -0.7117 -3.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0263 0.1687 -4.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5251 -2.9632 -2.8163 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0154 -4.2477 -2.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3187 -5.2012 -1.8759 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1512 -5.0274 -0.6745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2854 -6.0938 0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3276 -7.3790 -0.6404 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2525 -6.4747 -2.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0192 -6.7505 -3.0876 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2668 -5.8250 -3.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7670 -4.6065 -3.8926 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -6.1640 -5.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1591 -5.8011 1.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9200 -4.5134 0.9355 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9510 -3.8676 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9968 1.5373 -7.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5825 -0.0396 -8.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7211 0.1284 -6.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9690 1.2100 -5.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5768 1.7780 -5.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2464 1.3824 -9.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6367 0.8063 -9.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9209 0.3738 -7.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0157 -2.0266 -7.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3749 -3.5967 -5.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2296 -0.3446 -2.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1394 1.2242 -4.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0244 -2.6817 -2.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5302 -6.5451 -5.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6719 -5.2685 -5.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8697 -6.9236 -4.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8584 -6.6200 1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5489 -5.6314 2.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8740 -4.7500 0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0642 -3.8708 1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5092 -3.3506 -0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2841 -3.1720 0.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 36 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 37 1 0 0 0 0 7 38 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 39 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 19 27 2 0 0 0 0 19 20 1 0 0 0 0 20 24 2 0 0 0 0 20 21 1 0 0 0 0 21 31 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 29 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 30 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > ZINC03416929 $$$$ ZINC03418760 -OEChem-08230709463D 50 54 0 0 0 0 0 0 0999 V2000 3.7812 2.9718 -4.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6547 1.9162 -5.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5372 0.6618 -5.1273 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2756 -0.3112 -5.6383 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2305 0.0042 -6.6438 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1477 -0.9040 -7.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9533 -0.3547 -8.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5507 1.3775 -8.2686 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2940 1.3581 -7.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5192 2.2664 -6.4574 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8450 -1.3750 -8.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1890 -2.7333 -8.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4370 -2.4067 -7.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1245 -1.6138 -5.1966 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2697 -1.8947 -4.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5610 -3.0885 -4.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7190 -3.3658 -3.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5806 -2.4506 -2.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2850 -1.2542 -2.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1314 -0.9794 -3.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7269 -2.7314 -0.9274 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1723 -3.8432 0.2162 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5540 -5.0179 -0.4864 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1490 -3.8439 1.2021 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6264 -3.2304 1.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5210 -2.3346 2.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6609 -1.8532 2.6633 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9088 -2.2681 2.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0131 -3.1650 1.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8719 -3.6453 0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0238 -1.7979 2.8308 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2843 3.3880 -4.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5931 3.7650 -5.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8344 2.5259 -4.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8723 -1.2194 -10.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8505 -1.3260 -8.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4955 -3.0341 -9.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9445 -3.5012 -8.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5042 -2.9686 -7.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0613 -2.6385 -6.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6105 -2.3325 -5.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6686 -3.8003 -4.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1684 -4.2946 -3.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1743 -0.5406 -1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6826 -0.0510 -3.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8743 -2.2748 -0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5476 -2.0111 2.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5784 -1.1502 3.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9860 -3.4890 0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9530 -4.3454 -0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 13 1 0 0 0 0 6 7 2 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 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 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 1 0 0 0 0 21 46 1 0 0 0 0 22 23 2 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 27 48 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 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > ZINC03418760 $$$$ ZINC03426172 -OEChem-08230709463D 44 47 0 0 0 0 0 0 0999 V2000 -5.5562 -2.6719 -0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9112 -1.1875 -0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6904 -0.4081 -0.0146 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7625 0.9814 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9650 1.6118 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0228 3.0221 0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8654 3.7362 0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6621 3.1034 0.4570 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5785 1.7397 0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4250 1.0953 0.4017 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2622 1.7348 0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0473 1.0426 0.6726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1129 1.7343 0.8772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1067 3.1193 1.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0624 3.8231 0.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2638 3.1438 0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5473 3.8447 0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6102 5.0552 0.7756 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6175 0.8730 0.9660 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.3191 3.7209 0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3569 4.9367 0.1103 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5694 2.9458 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2393 2.8514 -1.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4045 2.1221 -1.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9218 1.4889 -0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2734 1.5781 1.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0966 2.3038 1.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4587 2.3927 2.3130 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0779 -2.9988 0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4645 -3.2518 -0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8732 -2.8227 -1.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5941 -1.0368 0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3894 -0.8607 -1.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8320 -0.8565 0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8686 1.0429 -0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9115 4.8104 0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0272 -0.0321 0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0370 3.6437 1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 4.8976 1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8420 3.3463 -2.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9194 2.0466 -2.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8379 0.9224 -0.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6833 1.0822 1.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7393 3.1435 2.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 3 34 1 0 0 0 0 4 9 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 35 1 0 0 0 0 6 7 2 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 36 1 0 0 0 0 8 17 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 14 15 2 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 26 2 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 28 44 1 0 0 0 0 M END > ZINC03426172 $$$$ ZINC03432349 -OEChem-08230709463D 44 45 0 1 0 0 0 0 0999 V2000 1.8902 -4.8594 1.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4234 -4.2373 -0.2600 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7930 -4.5400 -1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4085 -2.7353 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4513 -2.1160 -0.1442 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2364 -2.0803 -0.0214 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2140 -0.6807 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 0.0310 -0.7732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1136 1.4119 -0.7686 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1705 2.0863 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2491 1.3794 0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2687 -0.0015 0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1431 3.8220 -0.0097 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7619 -4.6835 -0.4866 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9172 -5.8130 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9415 -6.4023 -1.6330 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2176 -6.3131 -1.4711 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3731 -7.4440 -2.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7209 -7.9623 -2.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8450 -7.2858 -1.9782 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1071 -7.7738 -2.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2682 -8.9364 -2.9774 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1534 -9.6161 -3.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8842 -9.1370 -3.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3161 -10.7540 -4.1938 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1305 -11.3986 -4.6639 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5153 -9.4132 -3.2268 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8692 -4.5191 1.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9009 -5.9458 0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5205 -4.5567 1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 -2.5787 0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8736 -0.4949 -1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8344 1.9659 -1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4860 1.9081 1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4509 -0.5527 1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0838 -5.7899 -1.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5068 -7.9672 -2.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7227 -6.3818 -1.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9738 -7.2510 -1.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0198 -9.6651 -3.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4014 -12.2914 -5.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5086 -11.6802 -3.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5771 -10.7159 -5.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8419 -10.0296 -2.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 31 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 32 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 M END > ZINC03432349 $$$$ ZINC03432353 -OEChem-08230709463D 44 45 0 1 0 0 0 0 0999 V2000 -3.2473 3.7498 1.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5701 4.1400 0.2520 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2156 3.8689 -0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2563 3.4122 0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2156 4.0352 0.1269 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2377 2.0690 0.0192 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 1.3839 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1265 0.2224 -0.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3305 -0.4542 -0.7299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3929 0.0236 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2524 1.1807 0.7629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0508 1.8616 0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9048 -0.8295 0.0177 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3370 5.5497 0.2361 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3150 6.3266 -0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3377 5.8193 -0.6947 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1506 7.7340 -0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1297 8.5118 -0.8327 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9593 9.9706 -0.8813 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7833 10.5565 -0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6263 11.9240 -0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6319 12.7246 -0.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8064 12.1486 -1.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9702 10.7780 -1.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7887 12.9366 -1.9675 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9647 12.2796 -2.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4708 14.0724 -1.0151 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6018 4.0208 2.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1976 4.2762 1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4251 2.6745 1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0701 1.5769 -0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7026 -0.1514 -1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4428 -1.3573 -1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0832 1.5518 1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9419 2.7649 1.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2426 8.1843 0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0377 8.0615 -1.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9993 9.9363 0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7185 12.3750 -0.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8776 10.3305 -1.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6962 11.5883 -3.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4292 11.7277 -1.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6659 13.0215 -2.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0605 14.3930 -1.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 31 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 32 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 M END > ZINC03432353 $$$$ ZINC03440319 -OEChem-08230709463D 55 58 0 0 0 0 0 0 0999 V2000 12.5701 -2.5420 -2.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1530 -1.8164 -0.8963 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6972 -0.3866 -0.9199 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7187 -2.5573 0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6492 -1.7801 -0.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9326 -2.9631 -0.7711 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5557 -2.9370 -0.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8856 -1.7135 -0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6142 -0.5237 -0.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9911 -0.5639 -0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4102 -1.6779 -0.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7780 -2.7156 -0.5243 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7662 -0.4948 -0.5091 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3680 -0.4611 -0.4265 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7069 0.7532 -0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4251 0.8509 0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6127 -0.1833 0.8573 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4071 0.1577 1.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2898 1.9038 1.0300 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8474 2.1371 0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4711 3.1667 -0.3240 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6612 3.0142 -0.8711 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2612 1.8377 -0.8973 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0986 -1.5816 0.9368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3423 -2.6164 0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7998 -3.9156 0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0066 -4.1949 1.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7592 -3.1678 1.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3101 -1.8657 1.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4520 -5.4770 1.1581 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6279 -6.4846 0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1671 -2.0141 -3.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6578 -2.5682 -2.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1825 -3.5606 -2.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4000 0.1304 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7849 -0.4128 -0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2942 0.1413 -1.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3311 -3.5759 0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8064 -2.5836 0.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4216 -2.0404 1.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4523 -3.9092 -0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9975 -3.8611 -0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1015 0.4263 -0.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5563 0.3560 -0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2707 0.3333 -0.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8635 -1.2893 -0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3122 -0.4768 1.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1557 3.8694 -1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4013 -2.4003 -0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2165 -4.7171 0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6973 -3.3886 2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8959 -1.0671 1.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0984 -7.4595 0.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6520 -6.4856 1.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 -6.2772 -0.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 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 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 15 23 2 0 0 0 0 15 16 1 0 0 0 0 16 20 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 18 47 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 22 48 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 31 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 M END > ZINC03440319 $$$$ ZINC03461177 -OEChem-08230709463D 48 50 0 1 0 0 0 0 0999 V2000 -1.8249 18.0773 2.9293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4887 17.5369 1.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3797 16.5225 1.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6829 15.1870 1.8401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3309 14.2547 1.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6567 14.6598 1.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9578 16.0030 1.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9389 16.9291 1.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6848 13.7193 1.9504 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4431 12.3878 1.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3603 11.8341 1.1213 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3341 10.4807 0.8755 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3888 9.7413 1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5159 10.9699 1.8030 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6251 8.0071 0.9586 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0549 7.4294 0.2575 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2336 7.7333 0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8608 8.0413 -1.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0773 5.9267 0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1356 5.3341 0.1488 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0785 5.2414 0.0423 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0651 3.8422 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8850 3.1579 0.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8959 1.7771 0.7966 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0377 1.0755 0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9815 1.7537 -0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0013 3.1349 -0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9750 0.9989 -1.4895 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.9608 -0.2190 -1.4849 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8067 1.5957 -2.1495 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.1457 17.2562 3.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9415 18.5498 3.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6270 18.8111 2.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1679 18.3581 0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3721 17.0645 1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7137 14.8728 1.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0934 13.2119 2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9874 16.3220 1.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1721 17.9727 1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5673 13.9952 2.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8446 9.1282 -1.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6821 7.7374 -1.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0827 7.6942 -1.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9197 5.7181 -0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6148 3.7052 1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6344 1.2444 1.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0267 -0.0045 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7414 3.6641 -1.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 34 1 0 0 0 0 2 35 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 36 1 0 0 0 0 5 6 1 0 0 0 0 5 37 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 38 1 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 40 1 0 0 0 0 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 15 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 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 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 44 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 26 2 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 48 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 M CHG 2 28 1 30 -1 M END > ZINC03461177 $$$$ ZINC03461367 -OEChem-08230709463D 46 48 0 1 0 0 0 0 0999 V2000 14.0514 -8.3099 -3.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7500 -7.7500 -1.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3831 -6.2927 -1.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0621 -5.9259 -1.9078 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7224 -4.5915 -2.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7096 -3.6170 -1.9353 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0365 -3.9893 -1.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3683 -5.3253 -1.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3695 -2.2659 -2.0405 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0864 -1.8443 -1.7102 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0900 -2.5312 -1.1864 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8893 -1.9099 -0.9315 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7369 -0.6321 -1.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3467 -0.2275 -1.8829 S 0 0 0 0 0 0 0 0 0 0 0 0 7.3253 0.4009 -1.0106 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0783 -0.7024 -0.2908 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9488 -1.5729 -0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5387 -1.1567 1.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7679 0.0319 -0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7492 1.2446 -0.1787 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6168 -0.6589 -0.0505 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3920 0.0177 -0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2336 1.1746 -0.7979 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0233 1.8399 -0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0300 1.3554 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1245 0.2036 0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3322 -0.4666 0.7092 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3167 -9.3639 -2.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1698 -8.2053 -3.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8824 -7.7593 -3.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6315 -7.8545 -0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9190 -8.3005 -1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2951 -6.6840 -1.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6904 -4.3057 -2.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8070 -3.2345 -1.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3990 -5.6151 -1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0285 -1.6221 -2.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6683 -0.2862 1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7894 -1.8197 1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4865 -1.6878 1.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 -1.6252 0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0561 1.5540 -1.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8995 2.7397 -1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9739 1.8801 -0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6999 -0.1720 1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4521 -1.3662 1.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 34 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 10 14 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 15 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 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 26 2 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > ZINC03461367 $$$$ ZINC03461371 -OEChem-08230709463D 46 48 0 1 0 0 0 0 0999 V2000 0.5911 -0.4821 0.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0722 0.8991 0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7349 1.4839 1.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0967 1.2526 1.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8385 1.7829 2.4802 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2169 2.5584 3.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8495 2.7931 3.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1129 2.2553 2.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9652 3.1013 4.4985 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5189 4.2445 5.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4867 5.0168 4.8741 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2206 6.1135 5.6608 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9996 6.3875 6.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1949 5.0640 6.5882 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8931 7.7091 7.8504 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4365 8.6479 7.3139 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5516 8.9306 6.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8152 7.7826 7.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3002 9.8891 8.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7745 9.9191 9.2734 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3488 10.9660 7.6721 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5697 12.0781 8.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5813 13.3545 7.9449 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7943 14.4507 8.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0068 14.2774 10.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0016 13.0073 10.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7834 11.9075 9.8534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1748 -0.9050 -0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 -0.3885 1.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2520 -1.1365 0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9153 1.5535 0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5570 0.8055 -0.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5800 0.6534 0.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9012 1.5985 2.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3631 3.3951 4.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9501 2.4370 2.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7962 2.6808 4.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9303 7.4999 8.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 6.8848 6.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6904 8.3467 7.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6629 10.9700 6.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4194 13.4902 6.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7991 15.4439 8.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1770 15.1358 10.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1678 12.8752 11.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7794 10.9158 10.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 34 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 10 14 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 15 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 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 26 2 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > ZINC03461371 $$$$ ZINC03569764 -OEChem-08230709463D 50 52 0 0 0 0 0 0 0999 V2000 -4.5810 1.6915 -11.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3352 0.5976 -10.9879 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7156 -0.5303 -10.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3396 -0.5676 -10.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5791 0.5304 -10.7428 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2059 1.6633 -11.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1876 0.4966 -10.6190 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3599 1.8688 -10.2015 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7565 2.8777 -11.1201 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9980 1.4873 -10.0284 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9478 2.3703 -8.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0232 3.2359 -8.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4913 3.6342 -7.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8905 3.1665 -6.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8024 2.2971 -6.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3353 1.8988 -7.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1511 1.7953 -4.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7933 1.0342 -5.0731 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6044 2.1818 -3.7840 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0410 1.6845 -2.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6615 2.2717 -1.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0879 1.8530 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6145 2.4402 1.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0519 1.9196 1.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8013 2.3383 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0988 1.7511 -1.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5622 -1.9835 -9.7220 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.0684 2.5710 -11.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4106 0.6246 -11.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3075 -1.3829 -10.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6183 2.5199 -11.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7065 -0.3306 -10.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 3.6019 -9.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3313 4.3098 -7.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2592 3.4753 -5.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5039 1.2232 -7.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3580 2.7891 -3.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0891 1.9837 -2.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0265 0.5970 -2.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6718 3.3592 -1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0982 0.7656 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1119 2.2239 -0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0807 2.1420 2.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6249 3.5277 1.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5523 2.3379 2.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0416 0.8321 1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8116 3.4257 -0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8253 1.9674 -0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6327 2.0493 -2.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0885 0.6636 -1.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 3 30 1 0 0 0 0 4 5 2 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 32 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 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 36 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > ZINC03569764 $$$$ ZINC03569884 -OEChem-08230709463D 50 52 0 0 0 0 0 0 0999 V2000 -0.2385 4.2906 0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3593 3.4866 0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2382 2.1120 0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0059 1.5366 0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1341 2.3422 0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0072 3.7227 0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3931 1.7645 -0.0118 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7275 2.4430 0.6962 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8150 1.5657 0.4373 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7424 3.8099 0.3080 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4631 2.4170 2.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8760 1.3262 3.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6722 1.2978 4.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0552 2.3586 5.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6368 3.4619 4.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8502 3.4864 3.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9755 4.6023 5.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6121 5.5619 4.4542 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7755 4.5777 6.4384 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1202 5.7077 7.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1735 6.7969 7.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4623 8.1102 7.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1674 8.4090 9.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6781 7.1696 9.8362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3025 6.3472 9.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4716 5.2309 8.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1585 -0.1896 0.1697 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3375 5.3641 0.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3321 3.9336 0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1161 1.4872 0.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8818 4.3515 0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4853 0.9660 -0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3591 0.4932 2.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9964 0.4433 5.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8960 2.3349 6.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5325 4.3391 2.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0654 3.8119 6.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3624 6.1174 6.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7248 6.5426 8.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8615 6.8729 6.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5209 8.0852 7.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0843 8.9090 7.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4026 9.1836 9.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0771 8.7809 9.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1999 7.4963 10.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5386 6.5489 10.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8070 6.9808 8.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0383 5.9038 9.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2230 4.4328 8.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2304 4.8297 8.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 3 30 1 0 0 0 0 4 5 2 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 32 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 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 36 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 26 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > ZINC03569884 $$$$ ZINC03605832 -OEChem-08230709463D 45 47 0 0 0 0 0 0 0999 V2000 6.0395 7.6689 2.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5720 6.8057 0.9719 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3247 6.2132 1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8963 5.4138 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7196 5.2195 -1.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9642 5.8181 -1.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3910 6.6108 -0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6082 7.1952 -0.1734 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1846 4.2264 -2.4538 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6348 4.8091 0.0170 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5243 3.4591 0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6563 2.7111 0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4986 1.3690 0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 0.8336 0.8787 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2313 1.5670 0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3404 2.8558 0.2750 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0182 0.9696 0.5194 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1223 1.6933 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3642 1.5052 0.6715 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4556 2.2226 0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3177 3.1324 -0.8159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0698 3.3146 -1.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9814 2.5981 -0.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4522 3.8757 -1.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3522 4.4653 -1.6398 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6912 0.5224 1.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8708 1.3288 1.2749 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0653 0.6185 1.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7395 8.7016 1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5916 7.3154 3.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1254 7.6140 2.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6850 6.3688 1.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6047 5.6674 -2.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8380 5.3348 -0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6324 3.1719 0.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1238 0.0464 0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4710 0.7987 1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4183 2.0793 0.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9598 4.0164 -2.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 2.7386 -1.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5505 0.1051 2.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7948 -0.2880 0.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9151 1.3002 1.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9738 0.2032 2.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2182 -0.1899 0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 36 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 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 25 3 0 0 0 0 26 27 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 28 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 M END > ZINC03605832 $$$$ ZINC03644705 -OEChem-08230709463D 44 47 0 0 0 0 0 0 0999 V2000 -6.8675 0.5843 1.7545 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5713 1.2165 2.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4285 0.9463 3.7646 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4306 0.6349 1.5536 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2548 1.3475 1.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2214 0.8227 0.7855 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0894 1.5099 0.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9971 2.7251 1.2130 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0292 3.2469 1.8551 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1563 2.5630 1.9680 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9049 4.8326 2.5507 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 0.9658 0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1334 1.7330 -0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0147 3.0845 -0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1427 3.8459 -0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4067 3.2568 -0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5223 1.8980 -0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3905 1.1434 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6180 4.0687 -0.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6219 5.3460 -1.1687 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 5.7569 -1.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4999 6.9860 -1.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8711 7.0831 -1.6911 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6676 5.9690 -1.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0972 4.7486 -1.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7185 4.6318 -1.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8812 3.6057 -0.8196 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8405 -0.4913 1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7162 1.0170 2.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9693 0.7768 0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5983 2.2921 2.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5050 1.3967 4.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2772 1.3790 4.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4015 -0.1294 3.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5018 -0.2511 1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0513 0.0518 -0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0370 3.5382 -0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 4.8961 -0.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4980 1.4395 -0.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 0.0929 0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8842 7.8565 -1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3296 8.0328 -1.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7421 6.0574 -1.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7241 3.8857 -1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 27 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 25 2 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 M END > ZINC03644705 $$$$ ZINC03655204 -OEChem-08230709463D 47 50 0 1 0 0 0 0 0999 V2000 -0.4481 1.5780 -3.7513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2282 1.0214 -2.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4648 1.5811 -1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2116 1.0245 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6082 1.6866 1.4732 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3447 0.9046 2.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0556 1.1349 4.0098 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7725 0.5455 4.9512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8237 -0.3167 4.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0614 -0.5007 3.2753 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3359 0.0911 2.3904 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6297 -0.9950 5.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0177 -1.0188 5.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7335 -1.6911 6.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0767 -2.3408 7.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6958 -2.3191 7.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9655 -1.6459 6.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5694 -1.5905 6.7091 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0733 -0.3118 6.9965 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1290 -0.3779 6.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5210 0.7548 6.2653 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0477 -0.0237 8.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0604 0.7964 8.9337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1739 1.0630 10.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2753 0.5105 11.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7414 -0.3123 10.7174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8569 -0.5747 9.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1324 -1.5984 8.7767 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6267 -0.8565 11.5935 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3736 2.6654 -3.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0456 1.1792 -4.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4982 1.2857 -3.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2783 1.3136 -2.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1537 -0.0660 -2.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5148 1.2888 -1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3902 2.6685 -1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1371 -0.0629 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2617 1.3168 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5353 -0.5136 4.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8124 -1.7102 6.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6461 -2.8676 8.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1891 -2.8267 8.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0375 -2.3872 6.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7641 1.2291 8.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9655 1.7041 10.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3650 0.7191 12.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4090 -0.3107 11.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 4 5 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 21 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 15 16 2 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 25 26 2 0 0 0 0 25 46 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 29 47 1 0 0 0 0 M END > ZINC03655204 $$$$ ZINC03655205 -OEChem-08230709463D 47 50 0 1 0 0 0 0 0999 V2000 0.2713 1.2791 -0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5213 1.7474 1.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4956 3.2756 1.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2883 3.7439 2.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2579 5.5518 2.5105 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2166 5.8079 3.9665 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4418 7.0478 4.3919 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1616 7.2359 5.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6661 6.1060 6.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4073 4.8985 5.6904 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7069 4.7609 4.6179 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4648 6.2926 7.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6697 5.6288 7.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3785 5.8208 8.7612 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8941 6.6684 9.7426 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6988 7.3396 9.5606 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9817 7.1644 8.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7835 7.8473 8.1634 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7527 8.8871 7.1398 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7150 9.1181 6.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4229 8.4796 5.9520 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4190 10.1267 7.6789 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7570 10.3606 7.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3712 11.4964 7.9125 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6495 12.4017 8.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3077 12.1704 8.9295 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 11.0262 8.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0160 10.7289 8.7694 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5960 13.0593 9.6717 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2530 0.1904 -0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3027 1.6218 -0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1771 1.6916 -0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5528 1.4048 1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0729 1.3350 2.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5358 3.6183 1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9440 3.6881 0.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3197 3.4013 2.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8399 3.3314 3.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0513 4.9655 6.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3161 5.3062 8.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4534 6.8066 10.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3259 7.9990 10.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9877 7.6340 8.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3232 9.6543 6.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4162 11.6767 7.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1302 13.2891 9.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6093 12.8782 10.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 4 5 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 21 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 15 16 2 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 25 26 2 0 0 0 0 25 46 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 29 47 1 0 0 0 0 M END > ZINC03655205 $$$$ ZINC03820184 -OEChem-08230709463D 45 48 0 0 0 0 0 0 0999 V2000 8.4251 -5.5295 -2.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7596 -5.1126 -0.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2676 -3.7385 -0.5865 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7034 -3.4880 -0.7338 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3511 -3.4626 0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4551 -2.2716 1.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0445 -2.2492 2.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5397 -3.4160 3.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4408 -4.6060 2.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8463 -4.6294 1.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3934 -2.6799 -0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0905 -2.9070 -0.3113 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2485 -1.8863 -0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7132 -0.6400 -0.1671 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0171 -0.4159 -0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8543 -1.4326 -0.4422 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4891 0.8520 -0.2518 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8916 -2.1195 -0.0761 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9945 -1.0450 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8168 -1.1078 0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9294 -0.0791 0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1702 1.1010 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3718 1.1378 -0.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2666 0.0963 -0.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2921 2.7408 -1.5676 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7232 3.2405 -0.8721 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3954 2.2038 -0.1502 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6658 -4.8606 -2.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3240 -5.4731 -2.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0471 -6.5519 -2.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5189 -5.7815 -0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8607 -5.1689 0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1507 -4.2800 -1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8561 -2.5280 -1.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0723 -1.3592 0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1214 -1.3194 3.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0035 -3.3979 4.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8277 -5.5176 2.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7691 -5.5591 0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4850 0.8385 -0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5604 -3.0277 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6048 -1.9954 1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0272 -0.1634 1.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1733 0.1645 -1.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1855 4.1668 -1.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 36 1 0 0 0 0 8 9 2 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 41 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 22 27 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 45 1 0 0 0 0 M END > ZINC03820184 $$$$ ZINC03851399 -OEChem-08230709463D 49 52 0 0 0 0 0 0 0999 V2000 -0.7444 2.1117 2.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3255 1.5835 1.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8032 2.0883 0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1905 1.6066 -0.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4537 0.6149 -1.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6831 0.1102 -0.8431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0694 0.5961 0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2990 0.0462 1.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4358 -0.8915 -1.4701 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2081 -2.1854 -1.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3592 -2.4953 -0.3433 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0180 -3.2091 -1.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8460 -4.5634 -1.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7901 -4.9902 -0.7535 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9013 -5.7663 0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3880 -5.9497 0.8907 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2528 -5.3077 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5519 -4.7165 -0.9368 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0976 -3.9599 -1.9831 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9065 -2.8670 -1.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4433 -2.1219 -2.7323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1742 -2.4647 -4.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3617 -3.5534 -4.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8290 -4.3027 -3.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7023 -1.7301 -5.0643 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0174 -2.7348 -2.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7219 -3.5254 -3.4220 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1357 -1.4143 -3.0195 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3857 -0.5430 -2.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6190 1.1684 -2.7330 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2721 1.5206 3.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4359 3.1529 2.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8280 2.0436 2.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3832 2.8607 0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0726 2.0025 -1.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7594 0.2356 -2.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0216 -0.8046 1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7485 0.8202 1.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0161 -0.2748 0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5246 -5.2870 -2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8145 -6.1534 0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6540 -6.5081 1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3257 -5.2721 0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1161 -2.6001 -0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0725 -1.2719 -2.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1493 -3.8172 -5.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1999 -5.1526 -3.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5982 -1.9935 -5.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6505 1.0848 -3.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 5 6 2 0 0 0 0 5 36 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 29 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 16 17 2 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 49 1 0 0 0 0 M END > ZINC03851399 $$$$ ZINC03855072 -OEChem-08230709463D 46 48 0 0 0 0 0 0 0999 V2000 -3.3505 9.5366 -5.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1738 8.5847 -5.6629 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5592 7.1790 -5.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3824 6.2272 -5.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7515 4.8812 -4.9762 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5764 4.3594 -3.7048 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0484 4.8603 -2.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0201 4.0691 -1.3946 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 -2.0349 2.2573 -2.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0758 3.0474 -3.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5228 2.8309 -5.0132 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3336 3.9069 -5.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7647 4.0723 -7.4374 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4632 2.4311 -7.7456 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9134 2.3382 -9.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2047 2.6922 -9.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6165 2.6111 -10.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7401 2.1669 -11.8142 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4506 1.8077 -11.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0363 1.8933 -10.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4167 1.4418 -9.7214 Cl 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 -3.0759 10.5380 -5.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2124 9.1890 -6.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6017 9.5608 -4.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3119 8.9323 -5.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9226 8.5605 -6.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4211 6.8314 -5.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8104 7.2033 -4.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5206 6.5748 -4.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1313 6.2029 -6.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6642 5.8690 -2.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6122 4.4618 -0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4164 1.2471 -2.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7055 1.6717 -7.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3159 2.2695 -7.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8909 3.0354 -8.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6244 2.8910 -11.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0636 2.1002 -12.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7664 1.4601 -12.2308 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 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 4 35 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 36 1 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 9 10 2 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 38 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 39 1 0 0 0 0 15 40 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 41 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 19 20 2 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 21 22 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 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > ZINC03855072 $$$$ ZINC03855113 -OEChem-08230709463D 58 62 0 0 0 0 0 0 0999 V2000 -5.2905 2.6486 2.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7928 1.6793 1.7828 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0788 0.2616 2.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6740 -0.7474 1.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9483 -2.0661 1.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6196 -2.3906 2.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0203 -1.3968 3.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7517 -0.0712 3.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1441 0.8998 4.1315 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0025 2.0010 0.6789 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8390 3.3401 0.3008 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9079 4.0818 -0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7262 5.3683 -0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9747 5.5893 -0.2209 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 3.9419 0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4529 3.4383 0.7373 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3477 2.0120 1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0757 1.8415 2.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9659 0.3519 2.8827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1823 -0.2656 2.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0897 -0.0951 0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1996 1.3945 0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2542 3.4735 -0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3805 4.2271 0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6375 3.6607 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7844 2.3423 -0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6625 1.5835 -0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4010 2.1466 -0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8314 0.2498 -1.0675 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0628 -0.1760 -1.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2381 -1.3327 -1.7442 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2183 0.7921 -1.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0192 1.7752 -0.4023 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0839 3.6827 2.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9003 2.3995 3.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1503 -0.4966 0.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6385 -2.8474 0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8318 -3.4246 2.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5442 -1.6563 4.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5662 1.2976 0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4536 6.0825 -0.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2812 1.5123 0.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1422 2.3412 2.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8937 2.2814 3.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8994 -0.1478 2.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7721 0.2304 3.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2605 -1.3268 2.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1157 0.2341 2.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0232 -0.5948 0.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7282 -0.5350 0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3933 1.5160 -0.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7339 1.8942 0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2682 5.2548 0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5074 4.2460 0.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5328 1.5611 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0753 -0.3575 -1.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1445 0.2511 -1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2822 1.2835 -2.3921 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 10 1 0 0 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 38 1 0 0 0 0 7 8 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 10 40 1 0 0 0 0 11 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 22 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 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 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 33 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 29 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 32 57 1 0 0 0 0 32 58 1 0 0 0 0 M END > ZINC03855113 $$$$ ZINC03855177 -OEChem-08230709463D 48 51 0 0 0 0 0 0 0999 V2000 -5.2366 9.1734 -6.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8488 9.5895 -5.7622 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8903 9.8164 -4.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5025 10.2325 -3.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5423 10.4497 -2.3099 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8266 11.6426 -1.6653 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1411 12.9202 -2.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3771 13.9221 -1.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3015 13.6602 0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9905 12.3974 0.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7491 11.3717 -0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4344 10.0565 -0.1573 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3066 9.5134 -1.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8992 7.8260 -1.6455 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7403 7.2311 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3846 5.7667 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2005 5.2225 0.0315 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0173 3.8857 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1900 3.1525 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1764 1.7921 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2154 1.7566 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2121 3.1303 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4538 4.3987 0.0486 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6063 14.9530 1.3338 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9401 14.5882 2.5347 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3428 16.1745 0.6572 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2280 14.9379 1.6688 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5370 8.2512 -5.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9546 9.9607 -6.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2070 9.0117 -7.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5485 10.5116 -6.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1308 8.8022 -5.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1906 8.8942 -3.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6083 10.6036 -4.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2022 11.1546 -4.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7845 9.4452 -3.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2015 13.1306 -3.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6220 14.9168 -1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9337 12.2003 1.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6859 7.3715 0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9563 7.7917 0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1339 3.6773 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1139 1.2562 -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 -2.1490 1.2137 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8055 14.2859 1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6005 15.5811 2.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 5 13 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 39 1 0 0 0 0 9 10 2 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 40 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 41 1 0 0 0 0 15 42 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 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 21 22 2 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 23 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 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > ZINC03855177 $$$$ ZINC03857503 -OEChem-08230709463D 47 50 0 0 0 0 0 0 0999 V2000 -0.2785 2.6036 1.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3719 1.9459 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4557 2.1721 -1.2744 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0210 1.6537 -2.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0210 1.0299 -2.4767 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8098 1.8436 -3.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4664 1.3640 -4.9338 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5449 1.7909 -5.8402 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7801 1.6235 -7.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9021 2.1596 -7.7713 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8106 2.8700 -6.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5973 3.0481 -5.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4599 2.5094 -5.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9902 2.5220 -3.7581 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4359 2.9532 -3.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6863 0.6146 -5.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5863 1.1132 -6.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4591 2.4847 -6.7401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5501 3.2151 -6.3832 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3702 2.9066 -7.6282 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3553 2.1380 -8.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5478 0.8615 -7.5947 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7138 0.3001 -6.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8865 -0.8390 -6.3018 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6303 0.1191 -8.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4785 -0.6605 -9.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5468 -1.3906 -9.7092 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7676 -1.3462 -9.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9240 -0.5711 -7.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8599 0.1667 -7.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0140 0.9285 -6.3353 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4908 2.7929 -9.2117 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3764 3.6751 0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2653 2.1705 1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3428 2.4338 1.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4698 0.8744 0.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3587 2.3791 -0.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0774 1.0720 -7.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0837 2.0296 -8.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6934 3.2876 -7.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3101 3.6027 -5.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8619 -0.3462 -4.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5256 -0.6966 -9.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4285 -1.9969 -10.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6009 -1.9179 -9.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8787 -0.5384 -7.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9467 4.0819 -9.3860 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 14 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 39 1 0 0 0 0 11 12 2 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 2 0 0 0 0 16 42 1 0 0 0 0 17 23 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 32 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 2 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 43 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 28 29 2 0 0 0 0 28 45 1 0 0 0 0 29 30 1 0 0 0 0 29 46 1 0 0 0 0 30 31 1 0 0 0 0 32 47 1 0 0 0 0 M END > ZINC03857503 $$$$ ZINC03857504 -OEChem-08230709463D 47 50 0 0 0 0 0 0 0999 V2000 2.6983 -0.9798 -3.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3194 0.2596 -2.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2432 1.3776 -3.3683 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7506 2.5538 -2.9483 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2429 2.6423 -1.8411 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7080 3.7327 -3.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1968 4.9988 -3.5161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9304 5.8449 -4.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1725 7.1859 -4.9879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7966 7.6917 -6.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1749 6.8797 -7.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9334 5.5514 -6.8702 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3045 5.0153 -5.6382 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1834 3.7594 -5.0915 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7814 2.9984 -5.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8189 5.3935 -2.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2587 6.3951 -1.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9557 6.9397 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0504 6.5158 -0.0187 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3551 7.9105 0.3537 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1766 8.3853 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4621 7.9449 -1.0556 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9363 6.9662 -1.8557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2958 6.5705 -2.8116 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2109 8.5144 -1.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1193 9.6252 -2.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1146 10.1846 -2.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2596 9.6363 -1.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1731 8.5334 -1.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0592 7.9681 -0.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1435 6.8867 0.0291 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4809 9.6620 1.0146 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6547 -0.7788 -3.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2423 -1.2243 -4.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7555 -1.8191 -2.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3630 0.0586 -2.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7754 0.5041 -1.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6560 7.8226 -4.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9841 8.7303 -6.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8836 7.2929 -8.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4478 4.9291 -7.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7309 4.9118 -1.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0122 10.0516 -2.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1857 11.0486 -3.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2232 10.0734 -2.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0688 8.1102 -0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5033 9.8089 1.9744 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 14 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 39 1 0 0 0 0 11 12 2 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 2 0 0 0 0 16 42 1 0 0 0 0 17 23 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 32 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 2 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 43 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 28 29 2 0 0 0 0 28 45 1 0 0 0 0 29 30 1 0 0 0 0 29 46 1 0 0 0 0 30 31 1 0 0 0 0 32 47 1 0 0 0 0 M END > ZINC03857504 $$$$ ZINC03857515 -OEChem-08230709463D 50 53 0 0 0 0 0 0 0999 V2000 -5.7996 3.6511 -5.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5825 2.8890 -5.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2243 3.3966 -4.0432 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1549 2.8237 -3.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7529 3.2685 -2.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6669 2.6870 -1.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9771 1.6571 -2.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3763 1.2162 -3.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4662 1.7942 -4.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1262 1.0660 -1.5470 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0203 -0.1302 -0.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0954 -0.7015 -0.9268 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1607 -0.7219 -0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0943 -1.9500 0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1455 -2.5851 0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4877 -3.8598 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8063 -4.0856 0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2503 -2.9758 1.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2536 -2.0572 1.1678 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3338 -0.7857 1.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4303 -0.4171 2.7403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5068 0.8372 3.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4925 1.7256 2.9071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3991 1.3559 1.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3203 0.1038 1.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5703 2.9588 3.4739 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4196 0.0468 -0.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4403 -0.3799 0.1556 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4148 1.2251 -0.9995 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3296 1.7067 -1.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4349 3.2645 -2.3780 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.6356 3.5217 -5.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5573 4.7107 -5.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0729 3.2640 -6.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7465 3.0185 -6.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8248 1.8295 -5.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2893 4.0700 -1.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3542 3.0332 -0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8373 0.4180 -3.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7796 1.4483 -5.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9963 -2.4153 0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1491 -4.5460 -0.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3773 -4.9836 0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2382 -2.8461 1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3346 -1.1100 3.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1983 1.1254 4.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1663 2.0478 1.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0261 -0.1839 0.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0731 2.9811 4.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7961 3.5624 -2.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 3 1 0 0 0 0 2 35 1 0 0 0 0 2 36 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 37 1 0 0 0 0 6 7 1 0 0 0 0 6 38 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 39 1 0 0 0 0 9 40 1 0 0 0 0 10 30 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 15 19 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 42 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 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 45 1 0 0 0 0 22 23 1 0 0 0 0 22 46 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 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 50 1 0 0 0 0 M END > ZINC03857515 $$$$ ZINC03857905 -OEChem-08230709463D 53 56 0 0 0 0 0 0 0999 V2000 -0.0889 -3.0934 0.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1285 -2.0600 -0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3800 -0.7524 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3162 -0.1369 -1.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0275 -1.1700 -2.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0857 -2.3062 -1.4612 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3769 -3.5658 -2.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6074 -3.7954 -2.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8957 -5.0373 -3.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9516 -6.0524 -3.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2804 -5.8219 -2.4826 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5674 -4.5821 -1.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2338 -7.2734 -3.6045 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1348 -1.0417 -3.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5144 1.2271 -1.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5817 1.9193 -1.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6425 1.2264 -0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6044 0.0185 -0.1399 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6447 1.9576 0.2031 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7123 3.2586 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7832 3.9784 -0.6571 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7136 3.3781 -1.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8846 4.0219 -1.8379 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9416 5.3662 -0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5603 5.8941 -1.9096 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7212 7.2600 -2.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2548 8.1055 -1.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6308 7.5789 0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4746 6.2128 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4087 9.4507 -1.1590 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0601 9.9236 -2.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0783 4.1203 0.7386 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0835 -3.5182 1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6103 -3.8844 0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2353 -2.6250 1.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5880 -0.2519 0.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3406 -3.0039 -2.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8547 -5.2175 -3.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0148 -6.6124 -2.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5261 -4.4030 -1.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9882 -7.3666 -4.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1790 -0.8362 -3.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1698 -1.9718 -4.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4875 -0.2243 -4.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1639 1.7271 -2.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9199 5.2362 -2.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2065 7.6705 -2.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2676 8.2376 0.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9889 5.8029 1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0663 9.5077 -2.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1177 11.0117 -2.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4931 9.6121 -3.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7643 3.0438 1.3375 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 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 36 1 0 0 0 0 4 5 2 0 0 0 0 4 15 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 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 38 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 2 0 0 0 0 15 45 1 0 0 0 0 16 22 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 20 21 1 0 0 0 0 20 32 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 22 23 2 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 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 48 1 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 M END > ZINC03857905 $$$$ ZINC03857995 -OEChem-08230709463D 49 51 0 0 0 0 0 0 0999 V2000 -3.7669 2.0100 -2.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7710 1.7621 -3.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1249 3.0246 -3.8699 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7166 3.8765 -4.9045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1517 3.4857 -6.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9521 3.4136 -3.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3912 2.5989 -2.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7624 2.9663 -1.6277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 4.1743 -1.9701 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8267 5.0018 -2.9616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3445 4.6150 -3.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4264 6.1697 -3.3004 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5920 4.5584 -1.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6223 3.6448 -1.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8033 3.9423 -0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9005 5.0076 0.2490 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7624 3.0111 -0.2321 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6847 1.8584 -0.8573 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6368 1.5016 -1.6537 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5933 2.3355 -1.8496 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6588 2.0160 -2.5610 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6436 0.2474 -2.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1442 0.1167 -3.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1545 -1.1205 -4.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6565 -2.2284 -3.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1518 -2.0991 -2.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1443 -0.8644 -1.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6626 -3.4369 -4.1212 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0062 0.7106 -0.6554 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2476 1.0706 -2.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2396 2.4131 -1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5229 2.7227 -2.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2983 1.3589 -4.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0150 1.0493 -3.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7988 3.7458 -4.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4772 4.9195 -4.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3911 2.4427 -6.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5920 4.1195 -7.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0696 3.6164 -6.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8727 1.6694 -1.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1922 2.3287 -0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7848 5.2431 -4.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0694 6.0881 -4.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7033 5.5640 -0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5286 0.9814 -4.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5476 -1.2233 -5.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7636 -2.9642 -1.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -0.7638 -0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8419 1.4487 0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 13 14 2 0 0 0 0 13 44 1 0 0 0 0 14 20 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 29 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 2 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > ZINC03857995 $$$$ ZINC03858067 -OEChem-08230709463D 49 51 0 0 0 0 0 0 0999 V2000 4.8768 -0.0610 2.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8322 0.2236 0.9256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6877 -0.4711 0.3308 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8437 -1.8350 -0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2519 -1.7835 -1.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4554 0.1629 0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3108 1.4631 0.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1072 2.0968 0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 1.4429 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1435 0.1295 -0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3716 -0.4998 -0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9170 -0.5120 -0.9432 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2494 2.1006 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3228 3.3883 -0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1625 4.0282 -1.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8968 3.4340 -1.2533 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3017 5.2775 -1.6072 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4311 5.9394 -1.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5505 5.4291 -0.9096 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5626 4.1792 -0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5641 3.7228 0.1208 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7107 6.2132 -0.8399 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6447 6.1662 -1.8654 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7869 6.9399 -1.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0015 7.7613 -0.7026 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0743 7.8113 0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9309 7.0353 0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0272 7.0801 1.2627 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5035 7.5760 -2.1466 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7283 0.4559 2.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9560 0.2923 2.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9778 -1.1339 2.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7529 -0.1297 0.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7311 1.2964 0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6140 -2.3519 0.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8988 -2.3697 -0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3680 -2.7983 -2.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4816 -1.2667 -2.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1968 -1.2488 -1.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1586 1.9694 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0034 3.1026 1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4891 -1.5055 -0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0081 -0.3760 -1.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1463 1.5987 0.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4788 5.5249 -2.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5137 6.9028 -2.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8955 8.3649 -0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2449 8.4536 1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1893 7.7014 -2.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 13 14 2 0 0 0 0 13 44 1 0 0 0 0 14 20 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 29 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 2 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 26 2 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 29 49 1 0 0 0 0 M END > ZINC03858067 $$$$ ZINC03866823 -OEChem-08230709463D 46 48 0 0 0 0 0 0 0999 V2000 -1.1705 -5.0034 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3223 -6.0726 0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0294 -5.8674 0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5394 -4.5812 0.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7101 -3.4976 0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6629 -3.6942 0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5564 -2.5467 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9481 -2.6212 -0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4214 -1.3494 -0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2629 -0.4673 -0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1823 -1.2584 0.0895 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2772 0.9198 -0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1345 1.5958 -0.0193 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0097 0.9717 -0.1161 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1480 1.6367 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6410 0.8100 -0.0671 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 2.9526 0.3592 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3887 3.6755 0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8461 3.5106 2.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1603 4.2656 2.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9492 5.7504 1.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4918 5.9153 0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1776 5.1604 0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9343 -7.0296 0.5826 N 0 3 0 0 0 0 0 0 0 0 0 0 3.2186 -6.8402 0.8046 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4551 -8.2529 0.4917 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.2235 -5.1654 -0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7089 -7.0784 0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5937 -4.4327 0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1092 -2.4969 0.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5299 -3.5248 -0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4445 -1.0469 -0.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2167 1.4504 -0.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0031 0.0247 -0.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2843 3.4210 0.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1494 3.2730 -0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0854 3.9131 2.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9965 2.4528 2.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9210 3.8631 1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4862 4.1481 3.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8855 6.2883 2.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1885 6.1529 2.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2525 5.5128 -0.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3414 6.9732 0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8517 5.2778 -0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4168 5.5629 0.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 2 3 2 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 24 1 0 0 0 0 4 5 2 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 7 11 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 9 10 2 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 18 23 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC03866823 $$$$ ZINC03866966 -OEChem-08230709463D 51 53 0 0 0 0 0 0 0999 V2000 0.0987 -0.8130 -0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3954 0.4740 -0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7456 0.7168 -0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6061 -0.3270 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1123 -1.6214 0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7554 -1.8608 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9792 -2.6795 0.4254 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4708 -3.9305 1.3840 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6081 -4.7491 1.6205 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2788 -4.4338 0.7966 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0136 -3.2420 2.9401 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7108 -2.8262 3.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3464 -2.2819 4.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2945 -2.1607 5.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6076 -2.5879 5.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9578 -3.1249 3.9452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9122 -1.5868 6.6875 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7422 -0.7309 7.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8525 -0.1170 6.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9546 -0.2811 5.3842 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7615 0.6296 7.2435 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8725 1.2437 6.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4179 2.5804 5.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5782 3.2217 5.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7494 3.4578 6.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2039 2.1212 6.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0437 1.4798 7.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3023 -0.0227 0.2376 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1539 -0.9990 -0.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2750 1.2912 -0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1282 1.7230 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3685 -2.8655 0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8787 -2.6812 0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0214 -2.9246 2.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6697 -1.9542 4.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3453 -2.4979 5.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9715 -3.4553 3.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0333 -1.8514 7.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5881 -0.4979 8.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6802 0.7603 8.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1884 0.5802 5.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1019 3.2439 6.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5835 2.4122 5.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8941 2.5582 4.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2543 4.1740 4.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5759 3.9147 5.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4334 4.1213 6.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5199 1.4576 5.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0383 2.2894 7.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3675 0.5275 7.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7277 2.1433 8.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 2 3 2 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 31 1 0 0 0 0 4 5 2 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 8 9 2 0 0 0 0 8 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 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 27 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 M END > ZINC03866966 $$$$ ZINC03868773 -OEChem-08230709463D 46 48 0 0 0 0 0 0 0999 V2000 -7.2659 7.9947 0.8221 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8695 7.4239 0.5671 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9300 5.9962 0.5738 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7649 5.3278 0.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5901 6.0329 0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4000 5.3592 -0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3725 3.9797 -0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5494 3.2565 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7533 3.9385 0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9046 3.2445 0.5496 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5247 1.7829 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4309 1.1503 0.4226 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3508 1.8442 0.9835 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1779 1.2129 1.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0571 0.0405 0.8875 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9592 1.9438 1.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2958 2.0878 3.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4048 2.8306 3.1271 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7878 3.1663 2.0333 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 2.7092 1.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1707 2.9150 -0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8249 1.8994 -1.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9649 2.0985 -2.6292 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4581 3.2990 -3.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8083 4.3083 -2.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6672 4.1224 -0.8688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5598 1.5164 4.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8053 6.3343 -0.3547 Br 0 0 0 0 0 0 0 0 0 0 0 0 -7.2197 9.0837 0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9452 7.6562 0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6276 7.6509 1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1901 7.7624 1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5078 7.7677 -0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6032 7.1128 0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4417 3.4590 -0.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0464 2.9752 1.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4166 1.2294 -0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4471 2.7790 1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4442 0.9600 -0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6930 1.3139 -3.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5699 3.4489 -4.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1933 5.2435 -2.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9406 4.9113 -0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9566 0.5281 4.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6918 2.1722 5.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5013 1.4357 4.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 28 1 0 0 0 0 7 8 2 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 36 1 0 0 0 0 11 12 2 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 14 15 2 0 0 0 0 14 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 27 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 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 24 25 2 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > ZINC03868773 $$$$ ZINC03889316 -OEChem-08230709463D 52 57 0 0 0 0 0 0 0999 V2000 3.3526 3.4904 -2.8578 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5004 3.8524 -1.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1847 4.1747 -0.8208 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3275 3.2584 -0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4300 1.8876 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4017 1.2082 0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7434 1.8778 1.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8603 3.2363 0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1709 3.9349 0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3619 5.3510 -0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6233 5.4375 -0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0826 6.6713 -1.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3144 7.7899 -1.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0555 7.7153 -0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4207 6.4897 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7648 8.9307 -0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0182 8.8320 -0.0324 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6447 7.5789 -0.0319 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1772 6.9131 1.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6632 5.7759 0.6041 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4745 5.6863 -0.6638 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8619 6.7615 -1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4021 7.0875 -2.7777 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1973 7.3855 2.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7307 6.7182 3.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5385 7.5167 4.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9215 8.6148 4.2904 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6872 8.5627 2.9116 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2281 9.2629 2.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1112 6.8207 5.8744 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2738 5.3437 5.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4410 5.4425 3.9259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6946 2.6270 -2.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9262 4.3358 -3.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3315 3.2506 -3.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1583 4.7158 -1.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9268 3.0070 -0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3159 1.3559 -0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4865 0.1445 0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5446 1.3336 1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7513 3.7565 1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0517 6.7424 -1.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6807 8.7408 -1.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3910 6.4258 0.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3230 9.9035 -0.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1116 6.5196 -2.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4228 6.9023 6.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0785 7.2501 6.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3832 4.7694 5.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1593 4.9067 5.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4975 5.5014 3.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9771 4.5850 3.4383 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 11 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 38 1 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 40 1 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 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 42 1 0 0 0 0 13 14 2 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 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 18 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 46 1 0 0 0 0 24 28 1 0 0 0 0 24 25 2 0 0 0 0 25 32 1 0 0 0 0 25 26 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 28 29 1 0 0 0 0 30 31 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 31 32 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 M END > ZINC03889316 $$$$ ZINC03889936 -OEChem-08230709463D 48 51 0 0 0 0 0 0 0999 V2000 6.9980 -5.2406 -1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5281 -4.9308 -0.9639 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1197 -3.7058 -0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7737 -3.4165 -0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8294 -4.3622 -0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2429 -5.5914 -1.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5909 -5.8720 -1.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0406 -7.2056 -1.8868 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4655 -4.0750 -0.6283 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0366 -2.7997 -0.7075 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8407 -1.8933 -0.8263 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3971 -2.5042 -0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8310 -1.2047 -0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0640 -0.2531 0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1244 1.0852 -0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1540 1.6612 0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6885 0.6688 1.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0228 -0.4735 1.0277 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0244 0.8675 2.3908 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0345 -0.7293 3.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8627 -1.1168 4.1508 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5595 -0.5540 4.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5574 -2.4339 4.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0480 -3.3505 5.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5175 -4.6230 5.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4951 -4.9928 4.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9958 -4.0961 3.6383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5224 -2.8032 3.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2451 -1.7201 2.8028 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3526 -3.5513 -0.8535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1106 -4.3820 -1.0145 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3539 -4.9348 -2.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5480 -4.6992 -0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1552 -6.3117 -0.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8543 -2.9729 -0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4553 -2.4578 0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5114 -6.3270 -1.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1515 -7.1414 -2.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9972 -7.4746 -1.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2983 -7.9653 -1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8281 -4.7935 -0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8587 -0.9322 -0.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5035 1.5808 -0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4746 2.6916 0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8434 -3.0687 6.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9005 -5.3359 6.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0875 -5.9917 4.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1999 -4.3908 2.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 36 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 9 41 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 16 17 2 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 29 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 26 27 2 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 30 31 3 0 0 0 0 M END > ZINC03889936 $$$$ ZINC03890127 -OEChem-08230709463D 46 49 0 0 0 0 0 0 0999 V2000 4.3568 -3.8023 1.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2772 -3.0190 0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0436 -2.8687 1.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9803 -2.0972 0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9840 -0.7468 0.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0296 -0.0518 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0503 1.1696 0.0035 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9629 -0.7446 -0.6609 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9525 -2.0613 -0.6583 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0034 -2.7557 0.0131 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7130 1.5174 0.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9245 -2.7446 -1.3461 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9653 -2.0520 -1.9485 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9394 -0.7336 -1.9311 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9248 -0.0277 -2.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9289 1.3748 -2.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9557 2.0451 -3.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0045 1.3587 -3.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0317 -0.0056 -3.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9923 -0.7242 -3.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9666 -2.1411 -3.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9423 -2.7455 -2.5229 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0515 -2.9258 -3.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5876 -4.0342 -3.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6022 -4.7584 -3.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0805 -4.3941 -4.9222 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5495 -3.2992 -5.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5382 -2.5636 -4.9975 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2936 2.2511 -4.4495 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2356 -3.9093 0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6292 -3.2664 2.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9745 -4.7892 1.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0048 -3.5549 -0.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6595 -2.0320 0.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3161 -2.3328 2.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6614 -3.8557 1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7455 -0.2050 1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8838 -3.7116 -1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1233 1.9203 -2.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9570 3.1251 -3.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8496 -0.5269 -4.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2118 -4.3224 -2.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0208 -5.6140 -3.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8720 -4.9665 -5.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9271 -3.0199 -6.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1244 -1.7093 -5.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 37 1 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 9 10 2 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 13 22 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 20 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 29 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 26 27 2 0 0 0 0 26 44 1 0 0 0 0 27 28 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > ZINC03890127 $$$$ ZINC03890930 -OEChem-08230709463D 48 52 0 0 0 0 0 0 0999 V2000 3.5177 3.1534 -0.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5219 3.7618 0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1629 4.1773 1.1182 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2332 3.3755 1.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 2.0617 2.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1874 1.4997 2.8257 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9792 2.2309 2.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0487 3.5352 2.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0542 4.1154 1.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3092 5.4481 1.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6277 5.4262 0.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1552 6.5631 0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3985 7.6916 0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0832 7.7245 0.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4616 6.5970 1.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7240 8.9497 0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1514 10.0712 0.1508 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2465 10.1644 0.1374 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1016 10.0301 1.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3238 10.1885 0.7513 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2918 10.4166 -0.5128 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0492 10.4137 -0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5165 10.6817 -2.6010 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7191 9.7581 2.6068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5573 9.3411 3.6203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7888 9.2054 4.7756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5495 9.5193 4.4952 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4694 9.8767 3.1435 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3555 10.1668 2.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3007 8.7702 6.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5288 2.8443 -0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8563 2.2872 -0.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1651 3.8953 -1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1833 4.6280 0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8745 3.0199 1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1885 1.4822 2.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2340 0.4797 3.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8352 1.7779 3.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9572 4.1040 2.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1684 6.5510 -0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8179 8.5667 -0.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4753 6.6164 1.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7919 8.9141 0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3540 12.0822 -2.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6175 9.1541 3.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6166 9.6450 6.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5075 8.2531 6.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1481 8.0976 5.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 34 1 0 0 0 0 2 35 1 0 0 0 0 3 11 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 36 1 0 0 0 0 6 7 1 0 0 0 0 6 37 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 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 40 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 16 1 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 44 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 45 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 28 29 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 M END > ZINC03890930 $$$$ ZINC03968424 -OEChem-08230709463D 49 52 0 0 0 0 0 0 0999 V2000 5.8405 6.4968 6.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6932 6.1177 7.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4163 6.2785 6.5691 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4887 5.3064 6.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4406 5.8296 5.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8517 7.2091 5.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0441 7.3591 5.9877 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0865 8.2199 4.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0094 7.9431 4.2427 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6014 9.4507 4.5009 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2749 5.2059 5.3835 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2241 4.4940 4.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4203 4.3470 3.4549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6072 5.0025 3.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4770 4.6030 2.6420 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8863 3.6654 1.8205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5793 3.4566 2.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7399 2.5551 1.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2012 1.8628 0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4936 2.0642 0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 2.9566 0.7103 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8482 5.0977 2.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8707 6.2281 1.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0751 5.9630 0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0903 6.9988 -0.7569 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9121 8.3023 -0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7132 8.5675 1.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6926 7.5304 1.9278 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9375 9.6044 -1.4766 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7906 6.3772 6.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8223 5.8487 5.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7259 7.5345 6.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8078 5.0800 7.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7114 6.7658 8.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5580 4.3035 6.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4755 9.6715 4.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0980 10.1158 4.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6988 4.0134 4.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8225 5.7294 4.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2667 2.3965 1.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5538 1.1600 0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8449 1.5160 -0.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3378 3.1059 0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2101 5.4557 3.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4902 4.2902 2.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2186 4.9458 -0.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2456 6.7911 -1.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5737 9.5848 1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5370 7.7373 2.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 35 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 38 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 39 1 0 0 0 0 15 16 1 0 0 0 0 15 22 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 40 1 0 0 0 0 19 20 2 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 22 45 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 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 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 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > ZINC03968424 $$$$ ZINC03968450 -OEChem-08230709463D 50 53 0 0 0 0 0 0 0999 V2000 10.7180 2.4427 2.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7739 3.9323 1.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6931 4.4668 0.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7452 5.8341 0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8769 6.6751 1.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9496 6.1543 2.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8948 4.7751 2.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9806 4.2518 3.3541 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7492 4.0223 2.9568 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1924 4.2474 1.7145 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9251 3.9502 1.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4187 4.1359 0.3903 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1517 3.3877 2.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8509 3.0019 2.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9606 3.2981 1.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0931 4.5027 0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2560 4.7779 -0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2801 3.8640 -0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1415 2.6623 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9725 2.3797 1.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1840 1.7704 -0.2953 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4571 4.1418 -1.6629 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3890 3.3431 3.8929 S 0 0 0 0 0 0 0 0 0 0 0 0 7.9781 4.7901 0.6895 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7610 3.9593 -0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5304 4.4967 -1.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5297 5.8621 -1.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7557 6.6925 -0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9799 6.1603 0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1369 7.0662 1.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0245 1.9954 1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7110 2.0166 1.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3781 2.2387 3.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3735 3.8164 0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4666 6.2471 0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9231 7.7414 1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2696 6.8113 2.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4707 2.4771 3.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8513 5.2155 1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3590 5.7072 -0.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8629 1.4512 1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4791 1.1278 -0.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3529 4.6070 -1.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7653 2.8935 0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1366 3.8507 -1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1354 6.2805 -2.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7573 7.7582 -0.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7173 7.3907 2.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8311 7.9368 0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2526 6.5263 1.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 5 6 2 0 0 0 0 5 36 1 0 0 0 0 6 7 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 23 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 28 2 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 28 47 1 0 0 0 0 29 30 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > ZINC03968450 $$$$ ZINC03968510 -OEChem-08230709463D 45 47 0 0 0 0 0 0 0999 V2000 -4.3430 5.9881 5.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2119 4.9962 4.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1967 4.9211 3.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0834 4.0157 2.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9709 3.1732 2.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9832 3.2509 3.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1075 4.1645 4.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8428 2.2016 1.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6911 1.9443 0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0299 0.9371 -0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2809 0.6181 -0.3143 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8145 1.3901 0.7229 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7815 -0.0714 -0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4294 2.5718 0.5872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3052 2.0007 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3724 0.6808 -0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4258 -0.3663 -0.9660 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9580 2.7502 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0152 3.8718 0.4507 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0533 2.1954 -0.5735 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2803 2.8688 -0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 3.7982 0.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7374 4.4619 0.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7080 4.2010 -0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4701 3.2764 -1.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2604 2.6029 -1.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0279 1.6884 -2.4587 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0782 1.4671 -3.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0428 5.6242 1.7725 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.8727 5.5245 6.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3510 6.2983 5.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9001 6.8589 5.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0563 5.5727 3.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8529 3.9579 1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1228 2.5997 3.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3429 4.2283 5.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3661 0.5079 -1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3463 3.4965 1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9918 1.3296 -1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7691 4.0031 1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6536 4.7214 -0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2295 3.0753 -2.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9682 1.1168 -2.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7632 0.7163 -4.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3040 2.3994 -3.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 14 1 0 0 0 0 9 10 2 0 0 0 0 10 37 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 14 15 2 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 3 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 29 1 0 0 0 0 24 25 2 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 M END > ZINC03968510 $$$$ ZINC03968511 -OEChem-08230709463D 45 47 0 0 0 0 0 0 0999 V2000 6.0505 12.8852 2.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0213 11.9626 1.9861 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1192 12.4492 1.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1746 11.6106 0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1299 10.2668 0.8825 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0404 9.7838 1.8257 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9827 10.6328 2.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1218 9.3635 0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3445 8.0680 -0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0999 7.5868 -0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2044 8.5147 -0.4720 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8074 9.6286 0.1215 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7633 8.4416 -0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5786 7.3729 -0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6302 6.0486 0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8303 5.2915 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7824 4.6909 -0.1595 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4538 5.4171 0.7996 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4801 6.0900 1.0823 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4532 4.0926 1.0490 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2886 3.4680 1.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0552 4.0789 1.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0932 3.4602 1.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0158 2.2295 2.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2109 1.6182 2.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3657 2.2317 2.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5722 1.6283 2.3230 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5751 0.3617 2.9847 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6360 4.2256 1.5791 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6452 13.3436 3.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9455 12.3164 2.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3050 13.6632 1.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1548 13.4882 0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4709 11.9918 -0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0087 8.7472 2.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6895 10.2599 3.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9227 6.6171 -1.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4792 7.8780 -0.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2593 3.5720 0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0080 5.0372 0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9154 1.7475 2.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2683 0.6598 3.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9722 -0.3465 2.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5980 -0.0080 3.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1576 0.4735 3.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 14 1 0 0 0 0 9 10 2 0 0 0 0 10 37 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 14 15 2 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 3 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 29 1 0 0 0 0 24 25 2 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 M END > ZINC03968511 $$$$ ZINC03968516 -OEChem-08230709463D 48 50 0 0 0 0 0 0 0999 V2000 -6.4591 7.6364 3.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4095 7.7671 2.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0523 6.3977 1.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7624 5.8541 0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4411 4.6013 0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3959 3.8809 0.8392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6868 4.4339 1.9085 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0155 5.6900 2.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0465 2.5398 0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7573 2.0552 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9035 0.7262 -0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1746 0.4394 -0.4138 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9096 1.5456 0.0249 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9057 1.5931 0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5405 2.7582 0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3440 2.0687 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3440 0.6385 0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3440 -0.4961 0.4226 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9284 2.8025 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9284 4.0179 0.1994 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0956 2.1295 0.2951 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3064 2.8305 0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3405 4.1118 0.8909 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5374 4.8018 0.9538 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7019 4.2169 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6744 2.9405 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4804 2.2406 -0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4535 0.9825 -0.6186 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6952 0.4413 -1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5790 6.4049 1.6187 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.7174 8.6269 3.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3513 7.1555 3.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0563 7.0338 4.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5173 8.2479 2.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8123 8.3697 1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5704 6.4120 0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9964 4.1782 -0.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8805 3.8807 2.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4653 6.1206 3.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0997 0.0636 -0.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 3.8333 0.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0971 1.1597 0.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4329 4.5701 1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6346 4.7591 0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5850 2.4870 -0.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5331 -0.5650 -1.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0987 1.0735 -1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4009 0.4027 -0.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 34 1 0 0 0 0 2 35 1 0 0 0 0 3 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 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 2 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 15 41 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 42 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 30 1 0 0 0 0 25 26 2 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > ZINC03968516 $$$$ ZINC03968516 -OEChem-08230709463D 48 50 0 0 0 0 0 0 0999 V2000 -6.4651 7.6437 3.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4105 7.7722 2.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0531 6.4020 1.7789 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7594 5.8590 0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4380 4.6055 0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3964 3.8838 0.8312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6912 4.4362 1.9033 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0200 5.6930 2.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0469 2.5419 0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7572 2.0543 0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9033 0.7248 -0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1746 0.4394 -0.4138 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9101 1.5489 0.0157 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5637 -0.4366 -0.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5403 2.7569 0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3442 2.0669 0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3449 0.6368 0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3456 -0.4977 0.4320 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9286 2.8001 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9293 4.0154 0.2049 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0954 2.1266 0.3047 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3065 2.8271 0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3404 4.1091 0.8998 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 4.7986 0.9636 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7024 4.2126 0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6751 2.9355 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4809 2.2361 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4542 0.9773 -0.6040 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6963 0.4350 -1.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5789 6.4026 1.6265 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.7235 8.6347 3.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3563 7.1639 2.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0668 7.0408 4.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5193 8.2519 2.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8088 8.3750 1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5646 6.4179 0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9903 4.1828 -0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8877 3.8820 2.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4727 6.1232 3.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0994 0.0614 -0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5474 3.8322 0.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0965 1.1568 0.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4325 4.5683 1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 4.7544 0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5860 2.4811 -0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5343 -0.5717 -1.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1013 1.0660 -1.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4007 0.3971 -0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 34 1 0 0 0 0 2 35 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 36 1 0 0 0 0 5 6 1 0 0 0 0 5 37 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 38 1 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 10 15 1 0 0 0 0 10 11 2 0 0 0 0 11 40 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 15 16 2 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 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 42 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 30 1 0 0 0 0 25 26 2 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > ZINC03968516 $$$$ ZINC03968517 -OEChem-08230709463D 48 50 0 0 0 0 0 0 0999 V2000 5.9640 14.4856 0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2540 13.3250 -0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1695 12.2865 -0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0449 12.3627 -1.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0483 11.4158 -1.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1762 10.3780 -0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3119 10.3105 0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3032 11.2611 0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1140 9.3614 -0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2933 7.9751 -0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0037 7.4002 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1246 8.3623 -0.0857 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7824 9.5907 -0.2071 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3420 10.4875 -0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5281 7.2812 -0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7522 6.2567 0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9152 5.4314 0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8379 4.7767 0.4927 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7971 6.0139 1.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8800 6.7909 2.0051 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9368 4.9306 2.6050 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9570 4.6285 3.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6830 5.1647 3.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2826 4.8652 4.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0176 4.0266 5.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2870 3.4936 5.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2595 3.7890 4.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5068 3.2603 4.7488 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7449 2.4078 5.8706 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8765 5.5368 4.2367 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0021 14.9318 -0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9349 14.1152 1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7485 15.2367 0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2159 12.8788 -0.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2832 13.6953 -1.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9472 13.1657 -2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1710 11.4767 -1.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4153 9.5135 1.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1837 11.2077 0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7857 6.3456 0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2945 7.5530 -0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7159 4.3602 2.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4452 5.8156 2.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7405 3.7915 6.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5192 2.8430 6.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0679 1.5545 5.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7760 2.0550 5.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5726 2.9634 6.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 34 1 0 0 0 0 2 35 1 0 0 0 0 3 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 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 2 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 15 41 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 42 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 30 1 0 0 0 0 25 26 2 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > ZINC03968517 $$$$ ZINC03968517 -OEChem-08230709463D 48 50 0 0 0 0 0 0 0999 V2000 5.9668 14.4828 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2546 13.3261 -0.7301 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1700 12.2874 -0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0440 12.3674 -1.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0473 11.4203 -1.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1766 10.3786 -0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3138 10.3074 0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3051 11.2582 0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1143 9.3618 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2933 7.9751 -0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0037 7.4002 -0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1246 8.3623 -0.0857 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7828 9.5913 -0.1975 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8664 8.2407 -0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5281 7.2812 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7522 6.2566 0.7254 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9152 5.4313 0.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8379 4.7766 0.4924 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7971 6.0137 1.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8800 6.7907 2.0049 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9368 4.9304 2.6047 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9569 4.6282 3.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6829 5.1644 3.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2827 4.8649 4.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0175 4.0262 5.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2869 3.4932 5.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2594 3.7886 4.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5067 3.2599 4.7484 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7448 2.4074 5.8701 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8766 5.5365 4.2364 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0046 14.9304 -0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9395 14.1082 1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7514 15.2341 0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 12.8786 -0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2821 13.7007 -1.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9452 13.1734 -2.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1688 11.4841 -1.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4182 9.5073 1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1868 11.2019 0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7856 6.3454 0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2945 7.5530 -0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7159 4.3600 2.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4452 5.8154 2.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7406 3.7910 6.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5191 2.8425 6.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0678 1.5541 5.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7759 2.0546 5.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5725 2.9629 6.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 34 1 0 0 0 0 2 35 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 36 1 0 0 0 0 5 6 1 0 0 0 0 5 37 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 38 1 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 10 15 1 0 0 0 0 10 11 2 0 0 0 0 11 40 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 15 16 2 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 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 42 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 30 1 0 0 0 0 25 26 2 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > ZINC03968517 $$$$ ZINC03970206 -OEChem-08230709463D 44 46 0 0 0 0 0 0 0999 V2000 7.2158 1.7110 -0.7654 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8933 2.4702 -0.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8111 1.6007 -0.5511 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5570 2.1235 -0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3743 3.4451 -0.9873 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1011 3.9843 -1.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0019 3.2120 -0.7382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 1.8783 -0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4595 1.3348 -0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6355 0.0405 0.0873 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0011 1.0495 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0872 1.6082 0.4169 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0804 2.9605 0.7833 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2317 3.5717 1.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2771 2.9491 1.1166 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2246 4.9918 1.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3166 5.7548 1.8793 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7997 7.0341 2.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5010 6.9918 1.9429 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1377 5.8184 1.5682 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1993 5.5496 1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5784 8.2183 2.5953 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9348 8.0938 2.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6542 9.1980 3.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0311 10.4272 3.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6852 10.5576 3.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9538 9.4578 2.7243 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2624 9.6209 2.3691 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.2098 0.8574 -1.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0413 2.3743 -1.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3385 1.3603 0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7706 2.8209 -1.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8993 3.3238 -0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2296 4.0569 -1.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9678 5.0149 -1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0108 3.6381 -0.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7010 -0.5783 -0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0420 -0.0224 -0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2470 3.4568 0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3464 5.4362 1.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4227 7.1349 2.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7057 9.1021 3.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5982 11.2883 3.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 11.5197 3.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 7 8 2 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 37 1 0 0 0 0 11 12 2 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 39 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 40 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 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 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 26 2 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 27 28 1 0 0 0 0 M END > ZINC03970206 $$$$ ZINC03970206 -OEChem-08230709463D 44 46 0 0 0 0 0 0 0999 V2000 7.2158 1.7110 -0.7654 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8933 2.4702 -0.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8111 1.6007 -0.5511 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5570 2.1235 -0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3743 3.4451 -0.9873 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1011 3.9843 -1.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0019 3.2120 -0.7382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 1.8783 -0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4595 1.3348 -0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6355 0.0405 0.0873 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0011 1.0495 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0872 1.6082 0.4169 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0804 2.9605 0.7833 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2317 3.5717 1.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2771 2.9491 1.1166 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2246 4.9918 1.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3171 5.7557 1.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8005 7.0355 2.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5002 6.9903 1.9483 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1364 5.8160 1.5771 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8798 7.7653 2.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5797 8.2207 2.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9366 8.0970 2.8768 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6565 9.2022 3.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0334 10.4315 3.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6870 10.5612 3.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9551 9.4604 2.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2632 9.6226 2.3609 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.2098 0.8574 -1.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0413 2.3743 -1.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3385 1.3603 0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7706 2.8209 -1.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8993 3.3238 -0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2296 4.0569 -1.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9678 5.0149 -1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0108 3.6381 -0.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7010 -0.5783 -0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0420 -0.0224 -0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2470 3.4568 0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3473 5.4379 1.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4245 7.1380 2.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7084 9.1069 3.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6009 11.2934 3.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2059 11.5234 3.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 7 8 2 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 37 1 0 0 0 0 11 12 2 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 17 40 1 0 0 0 0 17 18 2 0 0 0 0 18 22 1 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 26 2 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 27 28 1 0 0 0 0 M END > ZINC03970206 $$$$ ZINC03970234 -OEChem-08230709463D 48 51 0 0 0 0 0 0 0999 V2000 -3.3045 -2.3489 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4163 -0.8462 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6758 -0.2180 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8714 -0.9502 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0663 -0.2865 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1099 1.1106 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9656 1.8483 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7215 1.2000 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5685 1.8811 0.0298 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4184 1.2382 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3382 -0.0906 0.0013 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2428 1.9762 0.0171 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2913 3.3448 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1325 4.0501 -0.1589 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4947 6.8318 -0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1564 5.4127 -0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3449 6.0541 -0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5368 5.2871 -0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6248 5.8427 -0.1613 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4602 3.9513 -0.0904 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1296 6.1934 -0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5839 6.4139 -2.0626 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0867 7.3316 -1.9984 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6228 7.7045 -0.7719 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8035 8.4191 -0.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4469 8.7733 -1.8976 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9125 8.4083 -3.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7351 7.6887 -3.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9279 9.6770 -1.8342 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.2268 -0.9941 0.0443 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4435 -0.2448 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2686 -2.7211 1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1696 -2.7724 -0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3946 -2.6402 -0.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8486 -2.0299 0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0660 1.6126 0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0153 2.9271 0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3870 1.5250 0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3873 7.1321 -0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9953 7.1691 0.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9211 5.6496 0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1188 7.4322 0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2232 8.7051 0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4169 8.6862 -4.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3189 7.4036 -4.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2918 -0.9292 0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4755 0.3752 0.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4912 0.3913 -0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 11 2 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 35 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 6 7 2 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 37 1 0 0 0 0 8 9 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 38 1 0 0 0 0 13 14 2 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 15 19 1 0 0 0 0 16 21 1 0 0 0 0 16 17 2 0 0 0 0 17 39 1 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 18 19 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 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 30 31 1 0 0 0 0 31 46 1 0 0 0 0 31 47 1 0 0 0 0 31 48 1 0 0 0 0 M END > ZINC03970234 $$$$ ZINC03970300 -OEChem-08230709463D 49 53 0 0 0 0 0 0 0999 V2000 2.3811 1.4299 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1561 2.0926 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 1.4017 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0022 -0.0042 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2509 -0.6730 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4379 0.0679 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2616 -2.1358 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0323 -2.7812 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1429 -2.0222 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1323 -0.7098 0.0080 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3363 -2.6658 -0.0162 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5296 -2.8957 -0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5895 -2.3078 -0.1373 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5108 -4.2400 0.0562 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7124 -4.9602 0.0407 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6944 -6.2568 0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9552 -7.0124 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9439 -8.4179 0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1531 -9.1318 0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3547 -8.4422 0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3645 -7.0659 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1776 -6.3442 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2048 -4.9895 -0.1054 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0128 -6.1520 -0.1670 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.8482 -10.4431 0.3092 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5203 -10.6211 0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9002 -9.4278 0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4091 -9.2285 0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7281 -10.5742 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3602 -11.6540 1.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7883 -11.9372 0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2972 2.0019 0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1364 3.1723 0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9581 1.9313 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3930 -0.4361 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0163 -3.8599 -0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1821 -3.6537 -0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6653 -4.7089 0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7530 -6.7789 0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2869 -8.9874 0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2628 -4.5322 0.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1267 -8.8734 1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1054 -8.4999 -0.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6642 -10.4975 0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8612 -10.8382 -0.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3855 -11.3089 2.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7685 -12.5672 0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7581 -12.4378 -0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2990 -12.5691 1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 2 3 2 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 3 34 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 35 1 0 0 0 0 7 12 1 0 0 0 0 7 8 2 0 0 0 0 8 36 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 37 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 38 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 17 22 2 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 19 25 1 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 23 41 1 0 0 0 0 25 26 1 0 0 0 0 26 31 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 42 1 0 0 0 0 28 43 1 0 0 0 0 29 30 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 30 31 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 M END > ZINC03970300 $$$$ ZINC03972754 -OEChem-08230709463D 50 53 0 0 0 0 0 0 0999 V2000 0.3796 6.7051 -0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5712 5.5182 0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4427 5.1377 1.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2756 4.0493 1.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9026 3.3321 1.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9320 3.7133 1.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7562 4.8134 0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1049 3.0091 1.0428 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1178 1.7690 0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0948 1.0561 0.0176 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2820 -0.1947 -0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3930 -0.8372 -0.8960 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6167 -0.7760 -0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0788 -2.0186 -0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4083 -2.4353 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0522 -3.5240 -0.5603 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3021 -3.9087 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9209 -3.2270 0.9124 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2839 -2.1458 1.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0335 -1.7489 1.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8942 -1.4815 2.5374 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1510 -3.6152 1.3391 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4624 0.5949 0.6421 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8486 1.6646 -0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7066 2.6660 -1.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5232 3.2636 -1.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6128 2.8662 -0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4760 1.8653 0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2471 1.2676 0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6673 1.4305 1.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0519 6.3737 -1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2911 7.4214 -0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3434 7.1787 -0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3687 5.6933 1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 3.7580 2.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0301 2.4801 2.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5463 5.1109 -0.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4686 -2.7007 -0.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5714 -4.0589 -1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8001 -4.7455 -0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5394 -0.9110 1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6957 -1.8373 3.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1321 -4.2758 2.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5572 2.9773 -1.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6343 4.0424 -2.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5735 3.3354 -0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1398 0.4891 1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7272 2.0329 2.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5765 1.5646 0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5599 0.3796 1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 5 6 2 0 0 0 0 5 36 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 37 1 0 0 0 0 8 9 2 0 0 0 0 9 23 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 28 2 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > ZINC03972754 $$$$ ZINC03972757 -OEChem-08230709463D 50 53 0 0 0 0 0 0 0999 V2000 0.0924 -0.7074 0.9745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9966 -0.3543 -0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 -0.9014 -1.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 -0.5829 -2.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6503 0.2835 -2.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8880 0.8396 -1.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0508 0.5135 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9355 1.7003 -0.8702 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9332 2.8742 -1.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9168 3.4723 -2.1772 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0828 4.6729 -2.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1959 5.2181 -3.3366 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3931 5.3189 -2.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8325 6.5289 -2.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8955 7.4695 -3.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5964 7.6080 -3.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7197 8.4912 -3.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1205 9.2454 -4.7428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4121 9.1132 -5.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3002 8.2350 -4.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7997 9.8538 -6.3235 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2511 10.1147 -5.3210 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2469 4.0808 -1.5376 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6967 2.8039 -2.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8320 2.6593 -1.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3700 1.9998 -1.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7131 1.4837 -2.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1456 1.6261 -3.7401 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3469 2.2897 -3.5827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2324 1.0626 -5.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4839 -1.5859 1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 0.1300 1.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9082 -0.9218 0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0603 -1.5804 -1.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4092 -1.0169 -3.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2936 0.5310 -3.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2290 0.9396 0.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8711 6.7999 -2.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2820 7.0229 -2.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7181 8.5975 -3.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3025 8.1355 -5.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1905 10.7074 -6.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2779 11.0056 -4.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0993 3.0624 -0.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0427 1.8867 -0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6539 0.9687 -2.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0152 2.4045 -4.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7772 1.8158 -5.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6700 0.7799 -5.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8634 0.1846 -4.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 5 6 2 0 0 0 0 5 36 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 37 1 0 0 0 0 8 9 2 0 0 0 0 9 23 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 28 2 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > ZINC03972757 $$$$ ZINC03977439 -OEChem-08230709463D 46 49 0 0 0 0 0 0 0999 V2000 0.0390 1.7036 1.8557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5967 1.2184 0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1365 2.1311 -0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6482 1.6693 -1.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6134 0.3150 -1.8831 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0775 -0.5763 -0.9738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5706 -0.1257 0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0995 -1.2582 1.3674 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0444 -2.0477 -1.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1519 -0.1775 -3.1709 N 0 3 0 0 0 0 0 0 0 0 0 0 1.4235 -0.2608 -4.1436 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3233 -0.4995 -3.2579 O 0 5 0 0 0 0 0 0 0 0 0 0 1.1675 3.5660 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2938 4.2205 -0.0984 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4664 3.5493 -0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8116 2.4612 0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9891 1.7794 0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8452 2.1740 -0.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5121 3.2664 -1.5611 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3195 3.9534 -1.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4219 3.6875 -2.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5625 3.1128 -2.9341 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1255 3.7635 -3.9847 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3127 3.5926 -4.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6082 4.4403 -5.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7350 5.4617 -6.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5592 5.6428 -5.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2446 4.7990 -4.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1975 4.7152 -3.4860 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0061 1.5021 -0.9570 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8279 1.7030 2.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3470 2.7157 1.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7673 1.0429 2.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1108 -2.2865 -1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8854 -2.2962 -1.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1128 -2.6245 -0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2572 4.0776 0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1516 2.1518 1.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2482 0.9374 0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0573 4.7956 -1.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9957 2.7987 -4.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5255 4.3089 -6.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9776 6.1204 -6.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8849 6.4408 -5.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7573 1.8505 -0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1754 2.5454 -2.4843 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 13 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 10 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 13 14 2 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 30 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 40 1 0 0 0 0 21 29 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 27 2 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 28 29 1 0 0 0 0 30 45 1 0 0 0 0 M CHG 3 10 1 12 -1 46 -1 M END > ZINC03977439 $$$$ ZINC03977543 -OEChem-08230709463D 43 46 0 0 0 0 0 0 0999 V2000 6.9809 2.0696 -4.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6138 1.5546 -3.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2808 0.2406 -4.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0244 -0.2394 -3.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0905 0.5922 -3.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4075 1.9174 -2.8777 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6790 2.4081 -3.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7004 3.7176 -2.8588 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5411 4.0298 -2.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7315 2.9538 -2.3333 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1755 5.3656 -1.8238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9071 5.5868 -1.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5714 6.8494 -0.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5033 7.8906 -0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7559 7.6715 -1.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1012 6.4168 -1.8775 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3360 6.2073 -2.4010 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3286 7.0715 -0.2769 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2095 7.5185 0.9418 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3904 7.5981 1.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4525 6.7043 1.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5569 6.7853 2.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6187 7.7489 3.4608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5765 8.6379 3.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4610 8.5750 2.8191 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 9.6630 4.7040 N 0 3 0 0 0 0 0 0 0 0 0 0 3.5885 9.6608 5.4847 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7822 10.5086 4.7996 O 0 5 0 0 0 0 0 0 0 0 0 0 4.8751 5.6757 2.2545 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9606 2.4546 -5.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2655 2.8687 -3.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7054 1.2581 -4.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0030 -0.4203 -4.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7749 -1.2719 -3.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1142 0.2107 -2.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1882 4.7819 -1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2406 8.8696 -0.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4711 8.4796 -1.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3927 6.3708 -3.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7565 7.8303 1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4077 5.9518 0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4873 7.8051 4.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4388 9.4516 2.9903 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 5 6 2 0 0 0 0 5 35 1 0 0 0 0 6 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 15 2 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 29 1 0 0 0 0 23 24 2 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 43 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 M CHG 3 26 1 28 -1 43 -1 M END > ZINC03977543 $$$$ ZINC03977544 -OEChem-08230709463D 46 49 0 0 0 0 0 0 0999 V2000 7.3299 2.2901 -4.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9430 1.7707 -3.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6193 0.4667 -4.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3448 -0.0174 -3.8777 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3835 0.8002 -3.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6908 2.1152 -3.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9804 2.6099 -3.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9868 3.9074 -2.8625 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8019 4.2088 -2.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9897 3.1374 -2.4687 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4133 5.5300 -1.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1184 5.7410 -1.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7611 6.9893 -0.8852 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6983 8.0272 -0.8604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9772 7.8184 -1.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3441 6.5776 -1.8307 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6050 6.3782 -2.2923 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4920 7.2012 -0.4181 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3075 7.6030 0.8081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4383 7.6405 1.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5067 6.7490 1.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5646 6.7882 2.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5769 7.7073 3.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5267 8.5963 3.6786 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4544 8.5729 2.7937 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4253 9.4464 2.9453 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5467 9.4954 4.6989 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6816 9.4666 5.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0061 5.5815 2.2764 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.3662 2.7071 -5.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5797 3.0658 -3.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0470 1.4732 -4.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3630 -0.1833 -4.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1028 -1.0419 -4.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3932 0.4157 -3.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3955 4.9389 -1.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4188 8.9955 -0.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6963 8.6239 -1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7143 6.5708 -3.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6758 7.9084 1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5022 6.0304 0.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4100 7.7309 4.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 9.1113 3.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5857 9.6589 4.9892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5713 10.2323 6.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7534 8.4866 6.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 5 6 2 0 0 0 0 5 35 1 0 0 0 0 6 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 15 2 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 29 1 0 0 0 0 23 24 2 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > ZINC03977544 $$$$ ZINC03977545 -OEChem-08230709463D 46 49 0 0 0 0 0 0 0999 V2000 0.0384 1.7012 1.8526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5963 1.2175 0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1368 2.1314 -0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6484 1.6706 -1.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6132 0.3164 -1.8879 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0769 -0.5755 -0.9796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5700 -0.1259 0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1001 -1.2597 1.3611 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0429 -2.0464 -1.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1518 -0.1751 -3.1760 N 0 3 0 0 0 0 0 0 0 0 0 0 1.4237 -0.2573 -4.1489 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3232 -0.4974 -3.2631 O 0 5 0 0 0 0 0 0 0 0 0 0 1.1681 3.5651 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2957 4.2200 -0.0985 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4661 3.5499 -0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8077 2.4576 0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9755 1.7845 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8385 2.1817 -0.7515 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5038 3.2753 -1.5641 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3179 3.9521 -1.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3389 3.6639 -2.5615 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0990 1.4516 -0.9794 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5068 0.4198 -0.2817 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7039 0.0073 -0.7718 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5839 -1.0219 -0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7525 -1.1867 -1.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0609 -0.3377 -2.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2015 0.6830 -2.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0204 0.8643 -1.8384 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9982 1.7433 -1.9389 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8271 1.6996 2.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3474 2.7136 1.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7681 1.0403 2.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1093 -2.2842 -1.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8838 -2.2946 -1.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1111 -2.6244 -0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2578 4.0767 0.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1448 2.1463 1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2336 0.9423 0.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0528 4.7922 -1.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1653 3.2336 -3.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3483 -1.6858 0.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4332 -1.9822 -0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9807 -0.4766 -2.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4489 1.3400 -3.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1756 2.5473 -2.4870 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 13 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 10 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 13 14 2 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 30 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 26 43 1 0 0 0 0 27 28 2 0 0 0 0 27 44 1 0 0 0 0 28 29 1 0 0 0 0 28 45 1 0 0 0 0 29 30 1 0 0 0 0 M CHG 3 10 1 12 -1 46 -1 M END > ZINC03977545 $$$$ ZINC03977546 -OEChem-08230709463D 49 52 0 0 0 0 0 0 0999 V2000 7.2548 7.3278 0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7939 7.6754 0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4105 8.9779 0.8828 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0679 9.3044 0.9997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0976 8.3295 0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4644 7.0136 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8232 6.6780 0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8767 5.3383 0.3197 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6552 4.8669 0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7721 5.8628 0.4990 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2987 3.4500 0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3011 2.4979 -0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9706 1.1729 -0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6478 0.7740 -0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6317 1.7097 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9566 3.0575 0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9756 3.9757 0.2657 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3223 1.3125 -0.1265 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0571 0.3113 0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8850 -0.2963 1.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1599 -1.6663 1.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0445 -2.2290 2.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6626 -1.4425 3.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3995 -0.0881 3.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5179 0.4959 2.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0649 0.7419 4.4633 N 0 3 0 0 0 0 0 0 0 0 0 0 4.1120 1.3082 4.2056 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5654 0.8585 5.5681 O 0 5 0 0 0 0 0 0 0 0 0 0 3.6270 -2.0689 4.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3850 -3.9297 2.3307 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4903 -2.5259 0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6554 7.0788 1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3685 6.4726 -0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7972 8.1807 0.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1603 9.7499 0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7793 10.3293 1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0540 8.5920 0.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3381 2.7998 -0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7513 0.4430 -0.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3992 -0.2651 -0.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7310 4.1039 1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0634 -0.0720 0.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6346 -2.0365 3.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6032 -1.5180 5.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3410 -3.1054 4.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1035 -2.5494 -0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3727 -3.5385 0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4894 -2.1116 0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2637 1.8278 2.6025 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 36 1 0 0 0 0 5 6 2 0 0 0 0 5 37 1 0 0 0 0 6 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 14 15 2 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 17 41 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 31 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 29 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 2 0 0 0 0 26 28 1 0 0 0 0 29 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 31 46 1 0 0 0 0 31 47 1 0 0 0 0 31 48 1 0 0 0 0 M CHG 3 26 1 28 -1 49 -1 M END > ZINC03977546 $$$$ ZINC03977547 -OEChem-08230709463D 49 52 0 0 0 0 0 0 0999 V2000 4.9192 -0.6405 -2.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4637 -0.6552 -2.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7581 -1.8379 -2.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4185 -1.8582 -1.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7739 -0.6944 -1.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4676 0.5052 -1.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8246 0.5306 -1.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 1.8218 -1.6240 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2190 2.5521 -1.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 1.7785 -1.0645 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2651 4.0100 -0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1212 4.6886 -0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1741 6.0638 -0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3702 6.7585 -0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4995 6.0867 -0.9886 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4581 4.7168 -1.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5734 4.0607 -1.6150 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 6.7351 0.0475 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1182 7.5398 1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3460 7.6085 1.8775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9835 8.8359 2.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1342 8.8926 2.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6623 7.7380 3.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0424 6.5195 3.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8817 6.4441 2.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6155 5.2931 3.8002 N 0 3 0 0 0 0 0 0 0 0 0 0 3.2723 4.9419 4.9149 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4302 4.6351 3.1782 O 0 5 0 0 0 0 0 0 0 0 0 0 4.9207 7.8126 4.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9252 10.4163 3.1005 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4142 10.0939 1.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0058 -0.4742 -3.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4305 0.1603 -1.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3741 -1.5971 -2.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2514 -2.7555 -2.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8756 -2.7918 -1.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2696 -0.7185 -1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1980 4.1502 -0.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4089 7.8250 -0.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4201 6.6287 -1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6690 4.0106 -2.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7310 8.1560 1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6600 7.9804 5.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4712 6.8763 4.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5409 8.6350 3.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 10.5474 2.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2226 10.7946 1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8959 9.8497 0.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2689 5.2479 2.2581 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 36 1 0 0 0 0 5 6 2 0 0 0 0 5 37 1 0 0 0 0 6 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 15 2 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 17 41 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 31 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 29 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 2 0 0 0 0 26 28 1 0 0 0 0 29 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 31 46 1 0 0 0 0 31 47 1 0 0 0 0 31 48 1 0 0 0 0 M CHG 3 26 1 28 -1 49 -1 M END > ZINC03977547 $$$$ ZINC03980339 -OEChem-08230709463D 47 50 0 0 0 0 0 0 0999 V2000 -1.6030 0.7170 -0.9693 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6422 -0.2713 -0.5922 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3258 0.1113 0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3531 1.4089 0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3387 1.7973 1.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3053 0.8955 2.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2943 -0.3999 1.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3029 -0.8063 0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2847 -2.1865 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4412 -2.8008 -0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6548 -2.0689 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7844 -2.6828 -0.3559 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7996 -4.0665 -0.5745 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7000 -4.7209 -1.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7591 -6.0102 -1.5301 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8867 -6.2037 -0.2663 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9225 -5.0522 0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0927 -4.8210 2.1061 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5541 -4.0950 -3.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7412 -4.7098 -4.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4996 -3.7534 -5.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1820 -2.6154 -4.7463 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2025 -2.7987 -3.3583 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9961 -2.1030 -2.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5883 -3.9858 -6.7906 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9430 -5.2415 -7.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0192 -5.4534 -8.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7549 -4.4190 -9.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4069 -3.1690 -9.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3226 -2.9476 -7.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3176 0.2812 -1.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1300 1.0685 -0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0944 1.5551 -1.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3943 2.1196 0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3553 2.8105 2.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0712 1.2088 2.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0498 -1.1000 1.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3459 -2.7087 0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4419 -3.8501 -0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6431 -1.0021 0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7354 -4.8269 2.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0226 -5.7405 -4.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1543 -6.0486 -6.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2901 -6.4276 -9.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8201 -4.5879 -10.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2012 -2.3648 -9.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0508 -1.9712 -7.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 34 1 0 0 0 0 5 6 1 0 0 0 0 5 35 1 0 0 0 0 6 7 2 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 37 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 39 1 0 0 0 0 11 12 2 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 41 1 0 0 0 0 19 23 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 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 43 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 28 29 2 0 0 0 0 28 45 1 0 0 0 0 29 30 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 M END > ZINC03980339 $$$$ ZINC03980339 -OEChem-08230709463D 47 50 0 0 0 0 0 0 0999 V2000 -1.6030 0.7170 -0.9693 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6422 -0.2713 -0.5922 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3258 0.1113 0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3531 1.4089 0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3387 1.7973 1.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3053 0.8955 2.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2943 -0.3999 1.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3029 -0.8063 0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2847 -2.1865 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4412 -2.8008 -0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6548 -2.0689 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7844 -2.6828 -0.3559 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7996 -4.0665 -0.5745 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7000 -4.7209 -1.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7591 -6.0102 -1.5301 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8867 -6.2037 -0.2663 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9225 -5.0522 0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0927 -4.8210 2.1061 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5541 -4.0950 -3.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7484 -4.7078 -4.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5113 -3.7502 -5.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1811 -2.6156 -4.7463 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2010 -2.7991 -3.3583 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9537 -1.7639 -5.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6081 -3.9803 -6.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9668 -5.2349 -7.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0506 -5.4447 -8.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7899 -4.4093 -9.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4380 -3.1604 -9.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3462 -2.9411 -7.6801 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3176 0.2812 -1.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1300 1.0685 -0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0944 1.5551 -1.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3943 2.1196 0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3553 2.8105 2.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0712 1.2088 2.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0498 -1.1000 1.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3459 -2.7087 0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4419 -3.8501 -0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6431 -1.0021 0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7354 -4.8269 2.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0318 -5.7380 -4.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1752 -6.0428 -6.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3245 -6.4181 -9.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8611 -4.5766 -10.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2353 -2.3554 -9.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0713 -1.9655 -7.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 34 1 0 0 0 0 5 6 1 0 0 0 0 5 35 1 0 0 0 0 6 7 2 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 37 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 39 1 0 0 0 0 11 12 2 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 23 2 0 0 0 0 20 42 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 24 1 0 0 0 0 22 23 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 43 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 28 29 2 0 0 0 0 28 45 1 0 0 0 0 29 30 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 M END > ZINC03980339 $$$$ ZINC03980593 -OEChem-08230709463D 47 49 0 0 0 0 0 0 0999 V2000 -1.2315 2.0433 -0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0685 1.2863 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0590 -0.0991 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2533 -0.8025 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4566 -0.1269 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4715 1.2677 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2665 1.9712 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2767 3.7038 -0.1981 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6627 1.9426 -0.0219 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1685 2.3639 -1.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5248 1.9959 -2.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1209 0.6791 -2.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5155 0.3436 -3.8553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3187 1.3062 -4.8295 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7218 2.6119 -4.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3233 2.9622 -3.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3010 3.1504 -1.1552 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0222 3.5628 0.2773 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1634 4.3427 -0.0523 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9905 4.0440 1.1277 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6224 2.0749 1.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8154 1.3507 1.8631 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2845 0.1808 2.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5642 -0.2595 2.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3732 0.4678 1.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9022 1.6349 0.7243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9493 -1.0081 0.1707 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2357 -2.3064 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1237 -0.7691 0.0174 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5781 2.2904 0.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0791 2.9610 -0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9776 1.4260 -0.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2783 -0.0742 -1.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1985 -0.6737 -4.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8486 1.0372 -5.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5656 3.3584 -5.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6378 3.9816 -3.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6753 3.4622 -1.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8170 1.6968 2.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6525 -0.3872 3.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9320 -1.1715 2.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3732 0.1240 1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5343 2.2031 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2594 -2.7339 -0.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1071 -2.6454 0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3279 -2.6278 0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4420 -1.0185 -0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 28 1 0 0 0 0 5 6 2 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 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 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 24 25 2 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 M END > ZINC03980593 $$$$ ZINC03980594 -OEChem-08230709463D 47 49 0 0 0 0 0 0 0999 V2000 -1.1607 5.4723 2.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6410 6.0525 1.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5468 6.7528 1.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0231 7.2933 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3102 7.1259 -1.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8754 6.4218 -1.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3587 5.8766 0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5351 5.1768 0.1540 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5181 3.8658 0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2356 3.1418 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9602 2.0558 0.8801 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2413 1.3882 0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1678 1.7858 -0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8988 2.8579 -1.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2965 3.5377 -0.9068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6959 3.1631 0.3054 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1329 3.9743 0.4444 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.1497 2.9861 0.5384 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9429 4.9691 1.4412 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3986 4.8274 -1.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9276 6.1173 -1.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1317 6.7851 -2.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8164 6.1665 -3.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2921 4.8777 -3.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0830 4.2087 -2.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1016 7.0820 -5.0868 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.6481 6.2404 -2.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1915 7.9882 0.1247 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7702 4.4627 2.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8379 6.0950 3.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2498 5.4397 2.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1047 6.8854 2.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6845 7.5482 -1.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6845 1.7414 1.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4575 0.5506 1.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1049 1.2567 -0.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6260 3.1628 -1.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5054 4.3741 -1.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6833 2.1932 0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3966 6.6018 -0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7598 7.7912 -2.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8264 4.3941 -4.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4540 3.2024 -1.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3503 7.0653 -2.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9567 6.2257 -3.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1963 5.2990 -2.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0863 8.9361 0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 28 1 0 0 0 0 5 6 2 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 13 14 2 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 17 18 2 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > ZINC03980594 $$$$ ZINC03980707 -OEChem-08230709463D 46 49 0 0 0 0 0 0 0999 V2000 -1.5145 -4.4201 10.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6832 -3.0453 9.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6982 -1.9335 10.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8522 -0.6682 10.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9933 -0.5031 8.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9787 -1.6256 7.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8219 -2.9008 8.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1402 -1.1638 6.6133 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2396 0.1414 6.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1570 0.5739 7.9233 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4219 1.0109 5.4711 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5216 2.3918 5.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6931 3.2052 4.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7697 2.6339 3.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6656 1.2683 3.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4948 0.4498 4.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3986 -0.8948 4.0299 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7921 4.5623 4.6600 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9770 5.3499 4.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8330 4.7851 3.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2717 3.5681 3.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8004 3.0426 2.9994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3276 3.7136 1.9072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7826 4.9190 1.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2958 5.4652 2.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8291 6.6496 1.7864 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3061 5.5713 0.4240 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4169 4.9556 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5563 1.3983 3.5479 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.4540 -4.6674 10.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9374 -4.4365 11.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0300 -5.1508 9.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5888 -2.0594 11.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8624 0.1924 10.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8093 -3.7695 7.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4658 2.8299 6.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9067 3.2651 2.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7214 0.8333 2.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2473 -1.3568 4.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1417 6.4173 4.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6782 3.0411 4.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1680 3.2946 1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4877 6.5682 1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7362 5.5779 -1.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1220 3.9736 -0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2398 4.8458 0.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 5 10 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 35 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 15 2 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 29 1 0 0 0 0 23 24 2 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > ZINC03980707 $$$$ ZINC03983185 -OEChem-08230709463D 50 52 0 0 0 0 0 0 0999 V2000 -0.4852 8.5088 -0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8546 7.8193 -0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9426 8.5191 -0.4413 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8718 9.9157 -0.5272 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2604 10.8087 -0.6557 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8591 12.1553 -0.8676 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0928 10.4237 0.4297 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0793 10.2898 -2.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 9.2577 -2.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6362 8.8464 -3.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3644 9.4755 -4.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4494 10.5122 -4.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8073 10.9188 -3.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1708 8.9639 -5.8857 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9290 6.3494 -0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1704 5.7083 -0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2358 4.3345 -0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0690 3.5865 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1681 4.2203 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2416 5.5941 -0.1421 C 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 0.2349 1.5152 0.7373 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5834 2.1185 1.3988 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2360 0.0082 0.7317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0644 -0.5152 -0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9385 -1.7720 -0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8271 -1.3509 0.7444 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8847 -0.5232 1.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7557 8.7408 0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4296 9.4315 -0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2394 7.8529 -0.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0095 10.3595 -0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2130 8.7696 -1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3504 8.0371 -3.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2366 11.0034 -5.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0928 11.7278 -3.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0773 6.2887 -0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1949 3.8382 -0.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 3.6356 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2028 6.0861 -0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8396 1.7129 -0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2020 -0.3654 1.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6153 0.2307 -1.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8601 -0.7839 -1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3191 -2.6298 -0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5487 -1.9881 -1.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1889 -2.2295 1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6626 -0.7400 0.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4627 -1.1553 2.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4294 0.3090 2.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 2 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 32 1 0 0 0 0 5 6 2 0 0 0 0 5 7 2 0 0 0 0 5 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 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 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 38 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 39 1 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 28 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > ZINC03983185 $$$$ ZINC03983510 -OEChem-08230709463D 46 49 0 0 0 0 0 0 0999 V2000 -2.7950 10.6165 -6.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8737 9.8379 -5.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7075 10.4260 -5.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1468 9.7263 -4.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1599 8.4261 -4.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3394 7.8264 -4.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1947 8.5473 -5.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3732 6.5720 -4.0856 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3046 6.3920 -3.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4520 7.5063 -3.3541 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0187 5.1540 -2.6159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 4.0579 -2.6781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5513 2.9107 -2.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6201 2.8230 -1.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4898 3.9135 -1.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1950 5.0751 -1.8553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0380 6.1375 -1.7920 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9103 1.6717 -0.5637 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0400 1.1652 0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1774 1.9165 0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1799 3.3154 0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3240 4.0153 0.8619 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4755 3.3415 1.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4887 1.9579 1.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3442 1.2361 0.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3553 -0.1208 1.0336 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6229 1.3047 1.6693 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7627 2.1087 1.9798 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3230 5.9047 0.7831 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.5243 11.1569 -6.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2129 11.3259 -7.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3140 9.9297 -7.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4663 11.4391 -5.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0529 10.1912 -4.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1041 8.0940 -5.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7522 4.1193 -3.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2238 2.0672 -2.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3917 3.8482 -0.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8462 6.7491 -1.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2119 0.1920 0.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2856 3.8456 0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3674 3.8985 1.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0329 -0.4833 1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5235 2.7729 2.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0373 2.7021 1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5968 1.4646 2.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 5 10 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 35 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 29 1 0 0 0 0 23 24 2 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > ZINC03983510 $$$$ ZINC03992990 -OEChem-08230709463D 47 49 0 0 0 0 0 0 0999 V2000 9.5160 -3.0446 -1.8508 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0528 -2.8561 -1.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5876 -3.0511 -0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2474 -2.8792 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3661 -2.5095 -0.9791 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8361 -2.3191 -2.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1783 -2.4880 -2.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6552 -2.2897 -0.6200 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6397 -0.5678 -0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4601 0.0457 0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4878 1.4262 0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4870 1.9963 0.9079 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6406 2.1067 0.3287 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6780 3.4416 0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 4.1520 0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9761 3.5201 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9502 2.1867 -0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7574 1.4625 -0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7393 0.1597 -0.4035 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2293 -0.7342 0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1106 -0.3129 -0.1068 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0794 0.8851 -0.8323 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0510 1.2625 -1.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0891 2.7265 -2.3484 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1514 0.4873 -1.3934 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3801 0.8975 -2.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4529 -0.1352 -1.8458 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6073 0.2218 -1.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6966 -4.0807 -2.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8030 -2.3858 -2.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1069 -2.8036 -0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2731 -3.3385 0.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8848 -3.0317 1.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1531 -2.0356 -3.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5450 -2.3365 -3.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7887 3.9369 0.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8287 5.2086 0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8851 4.0867 -0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8383 1.6891 -0.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2533 -1.6577 0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8725 1.4411 -0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1298 -0.3422 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7107 1.8592 -1.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1878 0.9879 -3.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2700 -1.1696 -2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7902 1.2562 -1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3761 -0.5182 -1.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 33 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 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 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 28 2 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > ZINC03992990 $$$$ ZINC04004681 -OEChem-08230709463D 46 49 0 0 0 0 0 0 0999 V2000 -2.7736 10.6372 -6.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8608 9.8480 -5.7979 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6915 10.4259 -5.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 9.7173 -4.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1724 8.4081 -4.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3571 7.8270 -4.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1943 8.5558 -5.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4037 6.5760 -4.1071 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3053 6.3912 -3.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4308 7.4755 -3.3555 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0182 5.1534 -2.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8473 4.0572 -2.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5517 2.9102 -2.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6198 2.8228 -1.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4895 3.9134 -1.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1945 5.0748 -1.8564 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0374 6.1372 -1.7933 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9102 1.6716 -0.5640 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0400 1.1652 0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1775 1.9165 0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1801 3.3153 0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3241 4.0152 0.8621 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4753 3.3414 1.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4883 1.9578 1.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3442 1.2360 0.9786 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3555 -0.1209 1.0325 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6221 1.3046 1.6720 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7617 2.1086 1.9834 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3233 5.9046 0.7826 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.5003 11.1810 -6.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1845 11.3444 -7.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2962 9.9571 -7.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4415 11.4380 -5.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0618 10.1717 -4.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1065 8.1129 -5.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7527 4.1184 -3.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2241 2.0666 -2.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3915 3.8482 -0.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8457 6.7489 -1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2120 0.1921 0.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2859 3.8456 0.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3671 3.8984 1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0329 -0.4840 1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5217 2.7730 2.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0372 2.7016 1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5954 1.4645 2.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 5 10 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 35 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 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 29 1 0 0 0 0 23 24 2 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > ZINC04004681 $$$$ ZINC04004717 -OEChem-08230709463D 46 49 0 0 0 0 0 0 0999 V2000 -6.2184 3.3739 -2.8052 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7029 3.4567 -1.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1978 3.7316 -1.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6823 3.8144 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2412 4.0776 0.0461 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2361 3.1321 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2185 1.7438 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1830 1.7812 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1866 3.1467 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0247 3.8471 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3380 5.1645 0.0338 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6401 5.3073 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3538 6.6034 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7893 7.9728 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8644 8.7245 0.0813 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8477 8.0222 0.0869 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6503 6.8299 0.0716 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4533 8.3640 0.0541 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1345 9.6735 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0135 10.5130 0.0738 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2832 10.0886 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2957 9.1269 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6169 9.5211 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9418 10.8667 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9455 11.8253 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6174 11.4451 0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3673 12.6495 0.0736 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.0258 4.3178 -3.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7061 2.5669 -3.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2906 3.1781 -2.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8955 2.5128 -0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2152 4.2638 -0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0052 4.6755 -1.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6855 2.9246 -1.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8750 2.8705 0.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1946 4.6215 0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 1.1896 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1201 1.2444 -0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1228 3.6852 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2481 7.6941 0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0444 8.0765 0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4005 8.7780 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9785 11.1693 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2061 12.8734 0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 5 13 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 39 1 0 0 0 0 9 10 2 0 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 18 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 M END > ZINC04004717 $$$$ ZINC04063497 -OEChem-08230709463D 48 50 0 1 0 0 0 0 0999 V2000 -6.7696 0.8859 -4.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7302 0.9553 -2.9685 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2043 -0.4516 -2.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2883 -0.3933 -1.5727 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0550 0.6636 -1.6246 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.6654 -0.0199 -2.6614 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6543 2.0107 -2.3077 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5917 1.8829 -3.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4628 1.0230 0.0616 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1986 0.0905 0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2501 1.9147 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 1.3623 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1290 2.1799 -0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9745 3.5503 -0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2923 4.1030 -0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4046 3.2854 -0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1655 4.4258 -0.2278 N 0 3 0 0 0 0 0 0 0 0 0 0 3.2817 3.9387 -0.2076 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0294 5.6332 -0.3115 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.5208 1.6982 0.8172 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2637 0.9888 1.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1102 -0.3864 1.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8389 -1.0848 2.8267 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7331 -0.4148 3.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8916 0.9580 3.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1589 1.6588 2.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4548 -1.1041 4.5723 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3892 1.5138 -1.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5941 0.2432 -3.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1473 1.8871 -4.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3077 0.4780 -4.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6874 -0.8341 -3.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0376 -1.1086 -2.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0847 1.4628 -4.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9951 2.8640 -3.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1375 0.2916 0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1188 1.7480 -0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4130 5.1737 -0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3943 3.7173 -0.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7064 2.6370 0.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4177 -0.9090 1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7159 -2.1536 2.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5879 1.4789 4.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2818 2.7278 2.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3045 -1.4293 4.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6364 1.6366 -0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8419 2.4798 -1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1587 0.8228 -1.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 8 1 0 0 0 0 2 3 1 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 7 8 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC04063497 $$$$ ZINC04066730 -OEChem-08230709463D 41 43 0 0 0 0 0 0 0999 V2000 6.9748 5.3465 -0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0625 3.8464 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2825 3.2390 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3386 1.8378 0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4121 1.2614 0.2402 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1815 1.1423 0.2038 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1529 1.9323 0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9939 1.8030 0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9502 3.1164 0.0222 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8227 1.0892 0.1420 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5937 1.7573 0.0644 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4736 1.0775 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1750 1.7906 0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0288 1.1848 -0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1765 1.8556 -0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2512 3.1227 0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1176 3.7287 0.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0944 3.0699 0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5035 -0.2817 0.1320 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4078 -0.9493 0.2661 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4379 -2.3143 0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6538 -2.9920 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6772 -4.3701 0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4988 -5.0836 0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2900 -4.4192 0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2522 -3.0412 0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5403 -6.9740 0.3441 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.9281 5.6468 -0.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4466 5.8052 0.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4865 5.6726 -1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1897 3.8245 0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8454 0.1219 0.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0853 0.1943 -0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0641 1.3893 -0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1976 3.6424 0.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1812 4.7195 1.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9789 3.5442 1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5729 -2.4370 0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6162 -4.8948 0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6249 -4.9819 0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6909 -2.5243 0.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 2 0 0 0 0 2 9 1 0 0 0 0 3 31 1 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 8 10 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 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 33 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 17 2 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 37 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 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 M END > ZINC04066730 $$$$ ZINC04084063 -OEChem-08230709463D 42 44 0 0 0 0 0 0 0999 V2000 -2.8724 -3.2093 1.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4843 -2.7863 -0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5830 -1.8971 -0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1870 -2.0205 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2004 -0.7177 -0.0456 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0439 0.0074 -0.3611 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 1.3760 -0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9632 2.2189 -0.4172 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8489 3.5451 -0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8188 4.5531 -0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5380 5.8643 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3019 6.2503 0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6702 5.2912 0.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 3.9753 0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3083 2.4531 0.4236 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0143 -2.6816 -0.1108 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0897 -2.0409 0.0759 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2773 -2.7104 0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3032 -4.0926 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5078 -4.7619 -0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6930 -4.0736 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6816 -2.7085 0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4810 -2.0177 0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5346 -6.2241 -0.3982 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5973 -6.8193 -0.4099 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4941 -6.8321 -0.5748 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.9933 -2.3231 1.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8106 -3.7632 1.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0896 -3.8428 1.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3633 -3.6724 -0.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3065 -1.5958 -1.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5213 -2.4510 -0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7039 -1.0110 -0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7377 -0.4521 -0.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7912 4.2865 -0.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2963 6.6145 -0.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1010 7.2893 0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6374 5.5758 0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3812 -4.6338 -0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6320 -4.6071 0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6102 -2.1794 0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4687 -0.6766 0.4748 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 5 2 3 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 15 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 12 13 2 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 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 39 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 21 22 2 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 M CHG 3 24 1 26 -1 42 -1 M END > ZINC04084063 $$$$ ZINC04113176 -OEChem-08230709463D 46 49 0 0 0 0 0 0 0999 V2000 -0.8920 8.9572 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3761 9.3289 0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1782 8.1185 0.0632 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5166 8.2718 0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0003 9.3860 0.0805 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3957 7.0852 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8424 5.8056 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6797 4.6914 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0675 4.8629 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6092 6.1316 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7853 7.2422 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4773 8.8343 0.0895 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.1024 3.3326 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8109 2.1682 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8803 1.1201 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6303 1.6985 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7882 3.0376 0.0424 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3523 0.9836 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2338 1.6498 0.0169 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 1.1734 1.6714 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4203 1.1125 -0.0151 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6323 0.1353 -0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3356 2.1517 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7209 2.2126 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3544 3.4381 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6148 4.6116 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2388 4.5703 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5815 3.3369 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2717 2.9780 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6690 8.3759 -0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2898 9.8657 0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6597 8.3650 0.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6083 9.9210 -0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5990 9.9101 0.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7700 5.6783 0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7169 4.0000 0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6818 6.2581 0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8865 2.0714 0.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1008 0.0628 0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3376 -0.0963 0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3026 1.3027 -0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4334 3.4842 -0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1223 5.5650 -0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6692 5.4878 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 34 1 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 4 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 36 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 37 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 11 12 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 39 1 0 0 0 0 15 16 2 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 21 30 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 27 28 2 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 28 46 1 0 0 0 0 29 30 1 0 0 0 0 M END > ZINC04113176 $$$$ ZINC04118883 -OEChem-08230709463D 52 55 0 0 0 0 0 0 0999 V2000 5.8965 -0.0776 -4.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8216 -0.6957 -4.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7408 -2.0901 -4.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7532 -2.8521 -4.7766 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8238 -2.2206 -5.3859 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8950 -0.8338 -5.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8086 -2.9584 -5.9629 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5936 -2.7549 -3.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7034 -2.0490 -2.9173 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6614 -2.6854 -2.2302 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6598 -1.9351 -1.6458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3834 -2.5400 -1.0854 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3470 -1.8178 -0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2651 -0.4907 -0.5152 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2250 0.1143 -1.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7389 -0.6079 -1.6431 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 1.4920 -1.0773 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3352 2.0915 -1.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2774 3.6133 -1.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 4.1410 -2.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2132 3.4651 -1.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0832 1.9475 -1.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4307 -2.4462 0.0594 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4587 -3.8419 0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2799 -4.5483 0.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3106 -5.9250 0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5142 -6.6018 0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6901 -5.8997 0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6647 -4.5225 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5412 -7.9489 0.4614 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9581 1.0006 -4.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0435 -0.1019 -3.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6992 -3.9306 -4.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7340 -0.3441 -5.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5328 -3.1850 -5.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4945 -3.8292 -3.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6434 -3.6531 -2.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3689 1.8324 -2.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2284 1.7111 -1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2576 3.8736 -0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1548 4.0596 -2.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0563 5.2196 -2.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0487 3.9150 -3.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2722 3.7231 -0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1151 3.8048 -2.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9465 1.4626 -1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0380 1.6893 -2.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1723 -1.9203 0.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3403 -4.0212 0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3946 -6.4745 0.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6279 -6.4294 0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5821 -3.9753 -0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 2 3 2 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 34 1 0 0 0 0 7 35 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 10 11 1 0 0 0 0 10 37 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 22 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 48 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 M END > ZINC04118883 $$$$ ZINC04119098 -OEChem-08230709463D 48 51 0 0 0 0 0 0 0999 V2000 -3.6024 7.0875 -0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7864 7.6817 -0.8522 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9768 6.9892 -0.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9839 5.6945 -0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7936 5.1026 0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6060 5.7989 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1875 4.9907 -0.1394 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2068 3.6225 -0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1039 2.9898 -0.7178 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1238 1.6738 -0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2444 0.9891 -0.6959 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3455 1.6211 -0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3268 2.9379 -0.1198 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5084 0.9105 -0.0845 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5803 1.3448 -1.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5661 0.1495 -1.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6247 -1.0743 -0.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3059 -0.5309 -0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9794 1.0170 -1.3141 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9631 -0.3819 -1.3878 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8612 -1.0036 -1.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8677 -2.4661 -1.8662 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7018 -3.1276 -2.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7131 -4.4961 -2.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8781 -5.2139 -2.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0387 -4.5634 -1.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0411 -3.1952 -1.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8834 -6.9365 -2.4308 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6728 7.6313 -0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7802 8.6883 -1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9013 7.4539 -1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7962 4.0977 0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6796 5.3378 0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0089 5.4631 0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0668 2.2483 -0.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1789 1.5025 -2.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1545 0.1258 -1.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2149 0.1933 -0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4583 -1.4875 -1.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0435 -1.8344 -0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4990 -0.6677 -1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0653 -1.0470 0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1870 1.5244 -1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9394 -0.4501 -1.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7926 -2.5690 -2.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8113 -5.0093 -2.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9440 -5.1289 -1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9467 -2.6892 -1.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 2 3 2 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 31 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > ZINC04119098 $$$$ ZINC04129386 -OEChem-08230709463D 46 48 0 0 0 0 0 0 0999 V2000 -5.9639 -2.2375 2.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2735 -2.7753 1.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1850 -2.5697 0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9773 -2.0373 1.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7820 -2.7341 1.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5921 -2.0647 0.9235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5957 -0.6814 0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8046 0.0163 0.7574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9880 -0.6661 0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3245 0.0425 0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7273 -0.5671 0.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3314 1.3782 0.3454 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8774 2.0766 0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9850 3.3603 0.7603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1781 4.0476 0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2682 3.4601 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1594 2.1778 -0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9669 1.4883 -0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5216 1.4431 -1.2784 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4767 4.1597 -0.0724 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8651 4.9869 0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1282 5.1898 1.8656 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1752 5.6422 0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6899 6.4987 1.7857 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9586 6.8820 1.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1603 6.2508 0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0859 5.5001 -0.1303 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1678 -1.1741 2.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9014 -2.7713 2.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3145 -2.3840 3.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0696 -3.8388 1.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6931 -2.9529 -0.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1225 -3.1035 0.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3889 -1.5063 0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7806 -3.8044 1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6598 -2.6099 0.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8139 1.0872 0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9245 -0.1282 0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1739 1.8550 0.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1362 3.8192 1.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2625 5.0440 1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8818 0.4920 -0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0343 4.0491 -0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2129 6.8195 2.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6444 7.5554 1.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0443 6.3339 -0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 36 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 42 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 27 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 M END > ZINC04129386 $$$$ ZINC04131921 -OEChem-08230709463D 45 49 0 0 0 0 0 0 0999 V2000 -5.3410 7.7567 -11.8576 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2910 7.3719 -10.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5547 6.2959 -10.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8382 5.5584 -11.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8847 5.9514 -12.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6557 7.0678 -12.8105 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1646 5.2167 -13.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4259 4.1394 -13.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3686 3.7469 -11.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0601 4.4411 -10.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9959 4.0390 -9.3767 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8543 3.5191 -8.8835 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9095 3.3244 -9.6187 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7519 3.1797 -7.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1090 2.5057 -7.0692 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2630 2.2058 -5.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7906 1.6761 -4.6524 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4217 0.8497 -1.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 1.4331 -3.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 0.9610 -2.7293 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5048 1.7410 -2.6423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8074 1.5591 -1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0315 1.9246 -0.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8499 2.5248 -2.2603 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5353 2.2806 -3.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3939 2.4961 -4.7284 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2260 1.6973 0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7933 1.5327 1.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0327 1.0230 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9326 8.6140 -12.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8447 7.9351 -9.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5251 6.0090 -9.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7043 7.3771 -13.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1972 5.5061 -14.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8757 3.5803 -13.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7752 2.8888 -11.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7728 4.1337 -8.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5102 2.4396 -7.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9090 4.0805 -6.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7156 2.5575 1.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8097 0.7929 0.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7687 0.7960 2.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3933 2.4889 1.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0202 -0.0668 -0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9858 1.4113 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 2 3 2 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 3 32 1 0 0 0 0 4 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 33 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 8 9 2 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 16 26 2 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 25 2 0 0 0 0 22 29 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 27 40 1 0 0 0 0 27 41 1 0 0 0 0 28 29 1 0 0 0 0 28 42 1 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 M END > ZINC04131921 $$$$ ZINC04135573 -OEChem-08230709463D 46 49 0 0 0 0 0 0 0999 V2000 -5.9017 9.0950 3.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6065 8.6786 2.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4444 7.1598 2.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6627 9.1005 0.8396 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3411 8.8015 0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1426 7.6465 -0.3847 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8797 7.3267 -0.9003 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6413 6.0678 -1.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5352 5.5846 -1.9292 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4446 4.3193 -2.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6762 3.6798 -2.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5996 2.3777 -3.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5709 1.6434 -3.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6882 2.2391 -2.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6192 3.5406 -2.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7573 4.6768 -1.5261 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2778 9.8133 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3558 10.0234 1.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4535 11.1308 0.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6246 11.7227 1.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3037 12.7727 0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9146 13.2326 -0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1644 12.6495 -1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8477 11.6034 -0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0138 10.7856 -0.9027 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6300 10.8972 -1.9434 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2863 9.3256 2.3356 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7489 8.6102 2.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8616 8.7945 4.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0172 10.1770 2.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7593 9.1634 2.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4043 6.8593 3.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2916 6.6750 1.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5217 6.8632 1.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8669 10.1693 0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4546 8.5486 0.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1732 7.9913 -0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6027 4.2234 -3.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4701 1.9129 -3.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6104 0.6185 -3.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6081 1.6820 -2.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9351 11.3667 2.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 13.2312 1.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 14.0490 -0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4665 13.0123 -2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5317 9.6747 2.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 6 2 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 37 1 0 0 0 0 8 16 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 13 14 2 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 17 25 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 27 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 22 23 2 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 27 46 1 0 0 0 0 M END > ZINC04135573 $$$$ ZINC04147406 -OEChem-08230709463D 46 49 0 0 0 0 0 0 0999 V2000 -2.7234 -5.9752 -0.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6031 -4.9681 -0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6119 -4.9999 -1.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4164 -4.0804 -1.5048 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4552 -3.1179 -0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5434 -3.0944 0.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5696 -4.0159 0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5570 -2.1274 -0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8471 -2.5332 -0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7635 -1.0044 -0.3647 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4087 0.1367 -0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2719 -0.6970 -0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0230 -0.0227 -0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0036 1.3014 -0.5688 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1100 2.0203 -0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2983 1.4507 -0.4625 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1583 -0.7406 -0.6004 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3494 -0.1606 -0.1446 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4582 -0.8345 -0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7112 -0.2244 0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9059 -0.9463 0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0782 -0.3673 0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0690 0.9284 1.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8906 1.6489 1.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7085 1.0805 0.8003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5496 1.7883 0.8547 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2422 -1.0689 0.6513 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4151 -0.4108 1.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4421 -6.8558 -0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6245 -5.5340 -0.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9139 -6.2643 -1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6429 -5.7461 -2.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1898 -4.1063 -2.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5161 -2.3540 1.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3459 -3.9961 1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2298 -3.5427 -0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0409 3.0980 -0.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1620 -1.6456 -0.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4624 -1.8421 -0.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9146 -1.9539 -0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9871 1.3751 1.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8908 2.6560 1.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3698 2.3101 0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5938 0.4904 0.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2709 -1.0796 1.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2754 -0.1410 2.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 33 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > ZINC04147406 $$$$ ZINC04154926 -OEChem-08230709463D 48 52 0 0 0 0 0 0 0999 V2000 -5.5006 6.2087 -3.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8981 7.1829 -4.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5337 7.3918 -4.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7591 6.6248 -3.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3647 5.6371 -2.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7435 5.4325 -2.8288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5501 4.8148 -1.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2679 5.0044 -1.7538 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4937 4.2227 -0.8865 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8721 4.4247 -0.8068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7485 3.4542 -0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3810 2.1655 0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3888 1.4049 0.8107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8631 2.3590 0.5495 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1313 3.7726 -0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6246 4.8994 -0.6791 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7528 5.7671 -1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4486 5.5357 -1.2576 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2677 7.0486 -1.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6348 7.3398 -1.6958 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0654 8.5474 -2.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1372 9.4243 -2.7489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8530 9.1242 -2.7716 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3966 7.9851 -2.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2805 0.0482 1.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8082 -0.2111 1.7849 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0541 0.1508 0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0609 1.6667 0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4184 6.8294 -3.4560 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5674 6.0529 -3.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4976 7.7834 -5.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0709 8.1539 -4.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2166 4.6702 -2.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0199 4.0545 -1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9155 3.5399 -0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3371 6.6385 -1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1143 8.8045 -2.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4693 10.3695 -3.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3379 7.7750 -2.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8835 0.0139 2.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6288 -0.7080 0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5198 0.4061 2.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6682 -1.2633 2.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0738 -0.1979 0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3545 -0.3286 -0.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5646 1.9106 -0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5822 2.1408 1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9045 6.2973 -4.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 2 3 2 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 3 32 1 0 0 0 0 4 5 2 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 2 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 10 18 2 0 0 0 0 10 11 1 0 0 0 0 11 15 2 0 0 0 0 11 12 1 0 0 0 0 12 28 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 23 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > ZINC04154926 $$$$ ZINC04160462 -OEChem-08230709463D 53 57 0 0 0 0 0 0 0999 V2000 5.2350 3.8648 -3.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4345 2.5108 -3.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2084 1.6200 -2.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7799 2.0853 -0.9746 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5804 3.4457 -0.7791 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8084 4.3313 -1.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5495 1.1855 0.0715 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6472 -0.1408 -0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2316 -1.0804 -0.3567 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8594 -0.7276 -0.1992 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0640 0.0521 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4691 -0.1727 1.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4240 -1.0907 1.8269 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8035 -1.2773 3.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7854 -2.2072 3.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1158 -2.3666 4.9186 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4815 -1.5958 5.9013 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5170 -0.6694 5.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1650 -0.5043 4.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1970 0.4081 3.8476 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8706 1.4014 1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8592 0.5752 2.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0069 1.3974 2.2676 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9921 -1.9417 7.1183 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2258 -2.6287 6.8385 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0186 -3.1900 5.5291 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9724 -2.1450 -0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2522 -2.4163 -1.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6092 -3.8124 -1.6974 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1467 -3.7761 -0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2695 -3.0097 0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4083 4.5589 -3.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7677 2.1496 -4.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3648 0.5626 -2.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2470 3.8107 0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6530 5.3893 -1.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3194 1.5164 0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8722 -0.2641 -0.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8593 1.1109 -0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8932 -1.6709 1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2784 -2.7997 2.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0347 -0.0764 6.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0600 -1.9273 6.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4000 -3.4162 7.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0223 -2.4280 -0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4841 -1.6638 -2.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9680 -2.4353 -2.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3453 -4.6012 -1.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7577 -3.9403 -2.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0556 -4.7875 0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2001 -3.2432 -0.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9780 -3.7128 0.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8442 -2.3746 1.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 2 3 2 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 3 34 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 35 1 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 37 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 22 2 0 0 0 0 12 13 1 0 0 0 0 13 40 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 15 41 1 0 0 0 0 16 26 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 19 20 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 27 31 1 0 0 0 0 27 28 1 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 30 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > ZINC04160462 $$$$ ZINC04170720 -OEChem-08230709463D 47 50 0 0 0 0 0 0 0999 V2000 -6.9245 12.4620 4.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6478 11.0951 3.9074 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9032 11.1662 2.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6306 9.8199 1.7808 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6008 9.1896 1.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3193 7.9296 0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1151 7.4052 0.6888 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2050 8.0478 1.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4592 9.2276 1.9552 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6188 7.3163 1.6376 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8327 5.7940 0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5637 4.9832 0.7382 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5221 5.5089 1.0710 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5858 3.6740 0.4188 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3814 2.9596 0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2230 3.5596 -0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9625 2.8472 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0023 1.5366 0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1482 0.9273 0.8044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3368 1.6336 0.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8184 0.8865 1.4314 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0677 1.7553 0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8124 3.0657 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7852 3.7581 -0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9942 3.1508 -0.8681 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2421 1.8541 -0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2780 1.1528 0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2472 7.2695 -0.2376 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7426 12.4113 5.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2654 13.2072 4.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9627 12.7413 4.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3068 10.3499 4.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6096 10.8158 4.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2441 11.9114 1.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9413 11.4455 2.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5612 9.6553 0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0584 6.0443 -0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6537 5.2134 1.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2459 4.5832 -0.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8630 3.3179 -0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9319 0.9874 0.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1186 -0.0964 1.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5993 4.7716 -0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7494 3.6933 -1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1890 1.3878 -0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4702 0.1396 0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0880 7.8094 -0.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 36 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 23 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 26 2 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > ZINC04170720 $$$$ ZINC04179376 -OEChem-08230709463D 49 52 0 0 0 0 0 0 0999 V2000 3.5194 7.3282 0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4086 7.9168 -0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2174 7.2220 -0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1327 5.9349 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2486 5.3487 0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4384 6.0469 0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0737 5.2310 -0.0339 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2738 5.9027 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4088 5.2199 0.2103 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5632 5.8664 0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5834 7.1962 0.3485 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4491 7.8786 0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2941 7.2319 0.1041 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4699 9.2586 0.2371 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9741 9.8054 -1.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5469 11.2449 -1.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9433 11.0694 -0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8508 9.7670 0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7416 5.1573 0.4649 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7112 3.7603 0.5654 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8086 3.1010 0.7791 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7626 1.6436 0.9949 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9475 0.9131 1.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8973 -0.4514 1.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6760 -1.0992 1.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4971 -0.3864 1.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5300 0.9827 1.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3715 1.6828 0.9658 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3702 -1.3591 1.4534 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4510 7.8720 0.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4740 8.9193 -0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3514 7.6806 -0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1860 4.3482 1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3065 5.5918 1.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0679 4.2710 -0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8844 9.8248 -1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3619 9.2264 -1.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6346 11.6122 -2.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9292 11.9135 -0.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7052 10.9774 -1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1696 11.9111 0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5598 9.0351 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0610 9.9681 1.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5904 5.6264 0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7554 3.6202 0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9013 1.4150 1.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6449 -2.1672 1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5488 -0.8984 1.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9864 1.9477 1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 2 3 2 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 3 32 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 7 35 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 45 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 46 1 0 0 0 0 24 25 1 0 0 0 0 24 29 1 0 0 0 0 25 26 2 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 28 49 1 0 0 0 0 M END > ZINC04179376 $$$$ ZINC04179525 -OEChem-08230709463D 49 52 0 0 0 0 0 0 0999 V2000 4.7736 -2.6712 -0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7807 -3.9623 0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5978 -4.6656 0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4001 -4.0746 -0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3970 -2.7796 -0.6016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5829 -2.0801 -0.7106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2006 -4.7840 0.0161 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0330 -4.1191 0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0670 -2.8253 0.6415 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0560 -2.1866 0.9555 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2145 -2.8395 0.9552 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2490 -4.1317 0.6458 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1252 -4.7716 0.3371 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4513 -4.8093 0.6455 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7012 -5.4384 -0.6596 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0122 -6.2267 -0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0721 -5.3493 -0.2075 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8619 -4.7199 1.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5595 -3.9163 1.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0201 -0.8437 1.2765 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2108 -0.1883 1.4112 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2478 1.0499 1.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5449 1.7077 2.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5873 3.0087 2.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8036 3.6181 2.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9808 2.9443 2.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9470 1.6547 2.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7364 1.0309 1.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4298 0.8181 1.6606 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7000 -2.1234 -0.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7123 -4.4211 0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6041 -5.6740 0.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4680 -2.3188 -0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5808 -1.0717 -1.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1883 -5.7430 -0.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7759 -4.6677 -1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8810 -6.1146 -0.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9188 -7.0314 0.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2310 -6.6483 -1.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7932 -5.4808 1.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6947 -4.0513 1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3658 -3.4815 1.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6480 -3.1213 0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8471 -0.3544 1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6713 1.5999 1.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6696 3.5360 2.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8373 4.6238 3.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9304 3.4262 2.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7109 0.0233 1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 2 3 2 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 3 32 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 7 35 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 45 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 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 49 1 0 0 0 0 M END > ZINC04179525 $$$$ ZINC04179942 -OEChem-08230709463D 54 56 0 1 0 0 0 0 0999 V2000 -2.3897 1.5474 1.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9137 1.9412 1.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2165 1.5906 0.0355 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7522 2.0530 -0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2072 0.0712 -0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5090 -0.2760 -1.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9285 0.2969 -1.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8573 1.8097 -1.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1642 2.0898 0.0651 N 0 0 1 0 0 0 0 0 0 0 0 0 1.1968 3.4512 0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4755 4.3502 -0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5056 5.6988 -0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2612 6.1650 0.9502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9887 5.2865 1.7254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9640 3.9199 1.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7392 2.9759 2.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3692 3.3993 3.3160 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0190 2.4870 4.1576 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5866 2.9133 5.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4870 1.8239 6.2695 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4455 4.1971 5.6883 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1200 5.2115 5.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8624 4.9090 3.8669 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5237 5.9137 3.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4556 7.2180 3.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7212 7.5218 4.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0536 6.5226 5.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2886 7.6132 1.2552 N 0 3 0 0 0 0 0 0 0 0 0 0 1.9525 8.0264 2.1890 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6472 8.3916 0.5724 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.8426 2.0193 0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4722 0.4642 1.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9059 1.8781 2.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4391 1.3995 2.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8333 3.0134 1.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3164 -0.3928 0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2324 -0.2971 -0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5561 -1.3591 -1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0369 0.1545 -2.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4857 -0.1636 -0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4294 0.0892 -2.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8668 2.2187 -1.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3117 2.2711 -2.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1132 3.9948 -1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0605 6.3943 -0.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5764 5.6550 2.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7832 1.9317 1.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0603 1.5485 3.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8761 4.4176 6.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9196 3.8899 3.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0984 5.6797 2.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9773 8.0011 3.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6700 8.5414 5.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4808 6.7603 6.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 34 1 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 7 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 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 28 1 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 19 20 2 0 0 0 0 19 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 29 2 0 0 0 0 28 30 1 0 0 0 0 M CHG 2 28 1 30 -1 M END > ZINC04179942 $$$$ ZINC04209955 -OEChem-08230709463D 50 52 0 0 0 0 0 0 0999 V2000 0.9560 2.9688 -1.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2988 2.3066 -0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4527 1.5529 -0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2759 1.4594 -1.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9240 2.1302 -2.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7669 2.8801 -2.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5136 0.6549 -1.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2280 0.5757 -2.1586 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8503 0.0089 -0.0458 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9447 -0.7947 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7889 -2.1729 -0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8961 -2.9915 -0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1769 -2.4337 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3288 -1.0469 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2159 -0.2358 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3645 -3.3056 -0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2212 -4.5934 -0.3263 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3497 -5.4220 -0.3782 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2009 -6.7592 -0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5799 -7.7717 -0.5191 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9664 -7.2994 -0.4833 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8046 -8.7530 -0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8687 -9.1892 -2.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6998 -10.7073 -2.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3461 -11.1050 -1.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2820 -10.6688 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4509 -9.1507 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0538 3.5613 -1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6615 2.3804 0.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7189 1.0363 0.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5564 2.0624 -3.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4935 3.3995 -3.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7986 -2.6033 -0.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7740 -4.0628 -0.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3169 -0.6115 -0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3324 0.8361 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3537 -2.8728 -0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2382 -5.0332 -0.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1851 -6.7257 -0.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6030 -9.2405 -0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0703 -8.7017 -2.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8332 -8.9059 -2.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4982 -11.1948 -1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7455 -11.0181 -3.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2257 -12.1865 -1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5477 -10.6175 -2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0804 -11.1562 0.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3175 -10.9521 0.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4053 -8.8399 1.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6525 -8.6632 -0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 3 30 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 7 8 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 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 27 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > ZINC04209955 $$$$ ZINC04282557 -OEChem-08230709463D 47 49 0 0 0 0 0 0 0999 V2000 -6.6812 4.8913 1.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4999 4.2385 2.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5438 4.2619 1.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3615 5.2229 -0.1098 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.8567 5.5182 0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2094 3.6604 1.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8105 3.0361 2.0981 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4220 3.7985 0.0466 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2416 3.1261 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2353 1.7419 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0406 1.0553 -0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1660 1.7546 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1549 3.1476 0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0447 3.8255 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4468 1.0249 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5664 1.6764 0.0385 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7835 0.9829 0.0168 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 1.6595 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4335 0.8121 0.0746 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9378 3.0031 0.2066 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2016 3.7384 0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6665 3.7736 1.7556 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9863 4.5416 1.8515 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7822 5.9714 1.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3172 5.9363 -0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9974 5.1683 -0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4625 4.9072 2.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3221 3.7290 3.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7170 6.0711 0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1682 1.2026 -0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0368 -0.0214 -0.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0851 3.6922 0.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0542 4.9021 0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4535 -0.0518 -0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7895 0.0159 -0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0951 3.4832 0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9560 3.2419 -0.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9121 4.2701 2.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8119 2.7550 2.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7408 4.0451 1.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3175 4.5666 2.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7224 6.5185 1.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0277 6.4679 1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0717 5.4397 -0.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1718 6.9549 -0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6662 5.1432 -1.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2430 5.6648 0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 2 3 2 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 5 29 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 10 30 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 15 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > ZINC04282557 $$$$ ZINC04282912 -OEChem-08230709463D 48 50 0 0 0 0 0 0 0999 V2000 -6.0980 3.0796 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8270 3.9312 0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6003 3.0170 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4132 3.8124 0.0659 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2268 3.1502 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2086 1.7623 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0063 1.0872 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1921 1.8002 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1702 3.1942 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0355 3.8631 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4862 1.0779 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6752 1.4404 -0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6307 0.5053 -0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1006 -0.3786 0.3801 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7825 -0.0132 0.6703 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7674 -1.4902 0.9108 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0796 -1.7560 0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7361 -2.8496 1.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0843 -3.6863 1.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7759 -3.4274 2.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1157 -2.3322 1.8024 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8154 2.5913 -1.6888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9017 2.7410 -2.3831 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0790 3.8879 -3.1679 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2470 4.0921 -3.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5122 5.5534 -4.6601 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2063 3.1458 -3.7790 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1169 2.4671 -0.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1108 2.4341 0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9719 3.7309 0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8081 4.5437 0.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8143 4.5767 -0.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6192 2.4045 -0.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6131 2.3715 0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1371 1.2108 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0072 0.0075 -0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0966 3.7493 0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0531 4.9428 0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6325 0.4770 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5876 -1.1056 -0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7580 -3.0545 0.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5983 -4.5437 2.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2696 -4.0826 3.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0939 -2.1305 2.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0141 3.3099 -1.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3611 4.5350 -3.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0296 2.2890 -3.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0733 3.3215 -4.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 36 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 11 15 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 41 1 0 0 0 0 19 20 2 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 23 2 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > ZINC04282912 $$$$ ZINC04300553 -OEChem-08230709463D 47 49 0 0 0 0 0 0 0999 V2000 1.7490 1.6803 -1.6979 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3439 1.1063 -1.8907 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2623 -0.2736 -1.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4036 -0.9541 -1.4636 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3367 -2.5228 -0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1580 -2.9469 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1065 -4.1743 0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2223 -4.9894 0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4018 -4.5742 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4591 -3.3395 -0.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5304 -5.3998 0.0160 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7597 -4.8575 0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8939 -3.6492 0.1129 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9442 -5.7313 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2783 -5.3042 0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0136 -6.3883 0.4512 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1432 -7.4844 0.3895 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9369 -7.0518 0.2697 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5238 -8.8318 0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8634 -9.1711 0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2358 -10.5000 0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2751 -11.4921 0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9398 -11.1574 0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5615 -9.8304 0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7685 -3.8795 0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1607 -6.3064 1.2685 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.1569 -6.6336 1.8757 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1139 -7.0627 1.2150 O 0 5 0 0 0 0 0 0 0 0 0 0 1.8071 2.6634 -2.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9614 1.7711 -0.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4795 1.0153 -2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1315 1.0155 -2.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3866 1.7713 -1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9928 -0.9386 -1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4746 -0.1829 -0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7169 -2.3141 -0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8091 -4.4999 1.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3749 -3.0143 -1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4283 -6.3627 -0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6137 -8.3966 0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2779 -10.7645 0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5685 -12.5305 0.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1918 -11.9345 0.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5185 -9.5696 0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9851 -3.5495 -0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6747 -3.8189 1.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0002 -3.2394 0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 37 1 0 0 0 0 8 9 2 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 12 13 2 0 0 0 0 12 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 25 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 M CHG 2 26 1 28 -1 M END > ZINC04300553 $$$$ ZINC04358335 -OEChem-08230709463D 41 44 0 0 0 0 0 0 0999 V2000 9.7064 8.1474 -0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4012 7.3942 -0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3068 7.9028 -0.9279 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1107 7.2128 -0.9264 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0046 6.0112 -0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1058 5.5032 0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3006 6.1961 0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4957 5.6460 1.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7946 5.3126 -0.2295 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5999 6.0016 -0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3315 5.2712 -0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1814 5.9084 -0.2033 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1699 7.2353 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4508 7.9728 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6102 7.3063 0.0208 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0569 9.2138 0.2537 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8440 9.2501 0.2420 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2758 8.1882 0.0930 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3452 3.9022 -0.4504 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1468 3.1839 -0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9611 2.1259 -1.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2244 1.4181 -1.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2292 1.7646 -0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0459 2.8138 0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1384 3.5262 0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4199 3.2785 1.6731 Br 0 0 0 0 0 0 0 0 0 0 0 0 10.3081 7.8223 -1.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5087 9.2161 -0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2466 7.9487 0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3890 8.8385 -1.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2576 7.6086 -1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0280 4.5672 0.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0710 5.0064 0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1220 6.4695 1.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1586 5.0642 2.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7936 4.3439 -0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1868 3.4394 -0.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7433 1.8576 -2.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3690 0.5958 -1.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1572 1.2121 -0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2794 4.3483 1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 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 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 41 1 0 0 0 0 M END > ZINC04358335 $$$$ ZINC04380734 -OEChem-08230709463D 48 50 0 0 0 0 0 0 0999 V2000 2.9670 2.8499 7.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1835 3.2492 5.8966 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0817 2.5495 5.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2803 2.9157 3.7946 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5800 3.9810 3.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6853 4.6837 4.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4835 4.3148 5.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8331 4.4477 1.5801 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1254 3.9801 1.2189 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4619 5.8156 1.4783 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7481 3.5936 0.6659 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3896 3.6295 0.9811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8145 4.8001 1.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5301 4.8321 1.7702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3134 3.7011 1.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7592 2.5298 1.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5976 2.4831 0.8175 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1530 1.3247 0.3478 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1849 1.0902 -0.9341 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3438 1.8788 -1.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0245 3.1865 -1.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8130 3.9218 -2.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2446 3.3727 -3.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8881 2.0795 -3.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0884 1.3267 -3.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2675 0.0604 -3.3994 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3154 1.5483 -5.0900 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1283 2.3801 -5.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3090 5.6883 -1.9126 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.6658 3.3922 7.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9454 3.0907 7.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1332 1.7782 7.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6285 1.7169 5.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9823 2.3692 3.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1415 5.5188 3.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7816 4.8612 5.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0572 3.0684 -0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4192 5.6864 1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9723 5.7447 2.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3632 3.7359 1.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3741 1.6500 1.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8323 0.3198 -1.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3086 3.6193 -0.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8618 3.9562 -4.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3901 -0.6089 -3.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3995 1.8363 -6.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0326 2.6599 -5.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5730 3.2787 -6.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 15 16 2 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 3 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 29 1 0 0 0 0 23 24 2 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > ZINC04380734 $$$$ ZINC04422811 -OEChem-08230709463D 47 49 0 0 0 0 0 0 0999 V2000 -8.9059 6.3847 -3.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4502 6.6777 -2.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6381 7.3362 -1.9396 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1314 7.5881 -0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1898 8.1742 -0.4889 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4059 7.1792 0.4157 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.5834 8.3980 -1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2244 6.5314 0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7718 6.2941 -0.9972 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4936 6.1192 1.3011 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2823 5.4413 1.1118 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5899 5.0507 2.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3152 4.3372 1.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8507 4.0811 0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6553 3.4186 0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9167 2.9959 1.5575 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3737 3.2479 2.8492 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5685 3.9160 3.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6446 2.8361 3.9208 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1731 3.1281 5.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7413 2.3391 1.3703 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3319 2.1139 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3784 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 1.2080 -0.6794 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3961 0.0272 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3780 1.4104 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1704 2.0859 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8696 2.2984 -0.0230 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.2718 7.2102 -3.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3197 5.4662 -3.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7326 6.2657 -4.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1922 7.6545 -2.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8149 6.2967 2.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9476 5.2483 3.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4256 4.4054 -0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2950 3.2251 -0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9240 4.1116 4.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4954 2.7461 5.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2785 4.2069 5.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1484 2.6540 5.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2171 3.0708 -0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0859 1.5173 -0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9259 -0.5565 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2220 -1.7592 -0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3383 -0.5005 -0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1556 3.1658 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 2 0 0 0 0 2 9 1 0 0 0 0 3 33 1 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 8 10 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 27 2 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 47 1 0 0 0 0 M END > ZINC04422811 $$$$ ZINC04423729 -OEChem-08230709463D 49 51 0 0 0 0 0 0 0999 V2000 -1.1568 6.3601 2.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3989 6.1937 0.9793 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2328 5.5546 0.3646 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8650 6.3757 -0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5991 6.7176 -1.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1680 4.1712 0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2166 3.3921 0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1681 2.0338 0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0533 1.4064 0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0073 2.1911 -0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9405 3.5684 -0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0860 1.5977 -0.9750 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 -1.0779 -0.7085 -0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1382 -2.1838 -0.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2316 -2.8227 0.0731 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2153 -2.8030 -0.9391 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2024 -2.1391 -1.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2290 -0.7803 -1.6081 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2152 -0.0214 -1.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2398 1.1913 -1.2407 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3277 -0.1607 -2.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3231 0.0694 -3.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4070 0.6801 -4.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4968 1.0627 -3.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5065 0.8354 -2.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4268 0.2196 -1.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4381 -0.0074 -0.1265 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5668 -3.0541 -2.1332 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9978 5.3815 2.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2757 6.9817 2.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0245 6.8355 2.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5579 7.1723 0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2800 5.5721 0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9351 7.2956 0.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8011 5.8231 -0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3370 7.2702 -1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4159 7.3285 -2.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5290 5.7977 -2.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0733 3.8697 1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9851 1.4383 1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7485 4.1760 -0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0023 1.4600 -1.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8865 -0.5317 0.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4726 -0.2285 -4.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4033 0.8587 -5.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3426 1.5400 -3.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3592 1.1350 -1.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1489 -4.3646 -1.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 13 14 2 0 0 0 0 13 44 1 0 0 0 0 14 20 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 29 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 2 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 26 2 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 29 49 1 0 0 0 0 M END > ZINC04423729 $$$$ ZINC04443485 -OEChem-08230709463D 53 56 0 0 0 0 0 0 0999 V2000 -7.1458 2.9224 0.8265 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9174 1.6608 0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4496 0.4113 0.6888 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5384 -0.4917 0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5976 0.3292 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2066 1.6077 0.0826 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.0080 2.7274 -0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4202 2.9944 -1.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2136 4.0940 -1.7413 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5903 4.9381 -0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1740 4.6750 0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3849 3.5727 0.8523 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3673 6.0235 -0.9638 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9494 -0.1303 -0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5133 -1.9066 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4124 -2.5757 -0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2655 -4.0396 -0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1168 -4.7002 0.4799 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1745 -4.6244 -0.6074 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2461 -3.9368 -1.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2961 -2.5851 -1.4045 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3356 -1.8603 -0.9388 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3815 -0.6542 -1.0973 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2526 -1.9374 -2.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4890 -1.3399 -3.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4613 -0.7028 -3.9792 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1925 -0.6599 -3.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9545 -1.2616 -2.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9829 -1.8938 -1.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1809 -0.0328 -4.0766 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0995 -0.0271 -3.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8571 -4.8078 -1.8780 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.3006 3.2124 1.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0842 2.7471 0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4946 3.7203 0.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4672 0.1261 1.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1233 2.3399 -2.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5374 4.2997 -2.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4669 5.3327 1.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0606 3.3682 1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8673 6.8246 -1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6160 -0.2558 0.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3650 0.6137 -1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8449 -1.0813 -1.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3526 -2.4646 0.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4766 -1.3733 -3.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6450 -0.2380 -4.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9656 -1.2318 -1.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7985 -2.3583 -0.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8141 0.5043 -4.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0239 0.4720 -2.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4370 -1.0531 -3.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1935 -6.1227 -1.4961 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 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 36 1 0 0 0 0 4 5 2 0 0 0 0 4 15 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 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 38 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 2 0 0 0 0 15 45 1 0 0 0 0 16 22 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 20 21 1 0 0 0 0 20 32 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 22 23 2 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 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 48 1 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 M END > ZINC04443485 $$$$ ZINC04443959 -OEChem-08230709463D 46 50 0 0 0 0 0 0 0999 V2000 -4.9174 5.1440 -1.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8362 5.7786 -0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6274 5.1230 -0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4970 3.8187 -0.8946 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5885 3.1861 -1.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7939 3.8498 -1.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2007 3.1091 -0.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 3.7454 -0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0949 3.0898 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2235 1.7817 -0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1286 1.1436 -1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0740 1.8038 -1.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5116 1.0761 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5867 1.7357 -0.1208 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5710 3.1366 -0.1134 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7626 3.9673 0.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6663 5.2028 0.5305 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4318 5.2023 -0.7328 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3681 3.9683 -1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0728 3.4763 -2.8481 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 3.5500 2.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2167 4.3824 3.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4338 3.5793 4.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3794 2.3222 4.1898 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1189 2.2677 2.8159 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0194 1.4375 2.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 4.4545 5.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1112 5.8444 5.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2732 5.8399 3.8436 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8614 5.6611 -1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9383 6.7892 -0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7839 5.6195 0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4920 2.1773 -1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6413 3.3593 -2.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2113 4.7544 0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9396 3.5840 0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2262 0.1330 -1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9199 1.3113 -1.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5612 0.0103 -0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6654 3.3921 -2.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0925 4.0634 6.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7118 4.5136 6.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0621 5.9469 5.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7085 6.6357 5.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2342 6.2718 3.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4588 6.3926 3.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 2 3 2 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 3 32 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 2 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 15 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 40 1 0 0 0 0 21 25 1 0 0 0 0 21 22 2 0 0 0 0 22 29 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 28 29 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 M END > ZINC04443959 $$$$ ZINC04464234 -OEChem-08230709463D 43 45 0 0 0 0 0 0 0999 V2000 6.5325 -3.9195 0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3948 -2.9341 0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2579 -2.1195 -0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2161 -1.2153 -0.8853 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3061 -1.1245 0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4498 -1.9395 1.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4900 -2.8460 1.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2482 -0.2083 0.0912 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5155 1.1135 0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6628 1.5163 0.1694 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 2.0280 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6365 3.4073 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9314 3.9143 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1488 5.2533 0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4132 5.7484 -0.0171 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6362 7.1215 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5676 7.9837 0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7924 9.3399 0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0781 9.8413 0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1434 8.9866 0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9266 7.6287 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0663 1.4639 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9087 2.1946 -0.1159 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0761 0.1293 -0.0515 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9665 -0.6697 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6963 -2.4109 0.0056 S 0 0 0 0 0 0 0 0 0 0 0 0 7.3948 -3.4448 0.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2277 -4.7832 0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7981 -4.2434 -0.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9661 -2.1906 -1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1097 -0.5794 -1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7460 -1.8680 2.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5995 -3.4836 2.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7965 4.0819 0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7625 3.2457 -0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3178 5.9220 0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1597 5.1479 -0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5628 7.5934 0.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9627 10.0102 0.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2505 10.9029 0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1461 9.3816 0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7591 6.9618 -0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7108 -2.4398 -0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 8 25 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 14 2 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 19 20 2 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 43 1 0 0 0 0 M END > ZINC04464234 $$$$ ZINC04464421 -OEChem-08230709463D 50 53 0 0 0 0 0 0 0999 V2000 -5.7996 3.6511 -5.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5825 2.8890 -5.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2243 3.3966 -4.0432 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1549 2.8237 -3.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7529 3.2685 -2.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6669 2.6870 -1.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9771 1.6571 -2.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3763 1.2162 -3.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4662 1.7942 -4.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1262 1.0660 -1.5470 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0203 -0.1302 -0.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0954 -0.7015 -0.9268 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1607 -0.7219 -0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0943 -1.9500 0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1455 -2.5851 0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4877 -3.8598 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8063 -4.0856 0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2503 -2.9758 1.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2536 -2.0572 1.1678 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3338 -0.7857 1.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4303 -0.4171 2.7403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5068 0.8372 3.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4925 1.7256 2.9071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3991 1.3559 1.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3203 0.1038 1.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5703 2.9588 3.4739 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4196 0.0468 -0.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4403 -0.3799 0.1556 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4148 1.2251 -0.9995 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3296 1.7067 -1.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4349 3.2645 -2.3780 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.6356 3.5217 -5.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5573 4.7107 -5.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0729 3.2640 -6.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7465 3.0185 -6.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8248 1.8295 -5.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2893 4.0700 -1.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3542 3.0332 -0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8373 0.4180 -3.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7796 1.4483 -5.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9963 -2.4153 0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1491 -4.5460 -0.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3773 -4.9836 0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2382 -2.8461 1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3346 -1.1100 3.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1983 1.1254 4.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1663 2.0478 1.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0261 -0.1839 0.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0731 2.9811 4.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7961 3.5624 -2.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 3 1 0 0 0 0 2 35 1 0 0 0 0 2 36 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 37 1 0 0 0 0 6 7 1 0 0 0 0 6 38 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 39 1 0 0 0 0 9 40 1 0 0 0 0 10 30 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 15 19 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 42 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 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 45 1 0 0 0 0 22 23 1 0 0 0 0 22 46 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 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 50 1 0 0 0 0 M END > ZINC04464421 $$$$ ZINC04464941 -OEChem-08230709463D 46 48 0 0 0 0 0 0 0999 V2000 -1.1705 -5.0034 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3223 -6.0726 0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0294 -5.8674 0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5394 -4.5812 0.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7101 -3.4976 0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6629 -3.6942 0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5564 -2.5467 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9481 -2.6212 -0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4214 -1.3494 -0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2629 -0.4673 -0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1823 -1.2584 0.0895 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2772 0.9198 -0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1345 1.5958 -0.0193 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0097 0.9717 -0.1161 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1480 1.6367 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6410 0.8100 -0.0671 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 2.9526 0.3592 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3887 3.6755 0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8461 3.5106 2.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1603 4.2656 2.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9492 5.7504 1.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4918 5.9153 0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1776 5.1604 0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9343 -7.0296 0.5826 N 0 3 0 0 0 0 0 0 0 0 0 0 3.2186 -6.8402 0.8046 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4551 -8.2529 0.4917 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.2235 -5.1654 -0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7089 -7.0784 0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5937 -4.4327 0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1092 -2.4969 0.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5299 -3.5248 -0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4445 -1.0469 -0.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2167 1.4504 -0.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0031 0.0247 -0.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2843 3.4210 0.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1494 3.2730 -0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0854 3.9131 2.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9965 2.4528 2.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9210 3.8631 1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4862 4.1481 3.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8855 6.2883 2.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1885 6.1529 2.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2525 5.5128 -0.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3414 6.9732 0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8517 5.2778 -0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4168 5.5629 0.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 2 3 2 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 24 1 0 0 0 0 4 5 2 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 7 11 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 9 10 2 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 18 23 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC04464941 $$$$ ZINC04465180 -OEChem-08230709463D 49 52 0 0 0 0 0 0 0999 V2000 -0.7444 2.1117 2.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3255 1.5835 1.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8032 2.0883 0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1905 1.6066 -0.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4537 0.6149 -1.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6831 0.1102 -0.8431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0694 0.5961 0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2990 0.0462 1.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4358 -0.8915 -1.4701 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2081 -2.1854 -1.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3592 -2.4953 -0.3433 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0180 -3.2091 -1.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8460 -4.5634 -1.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7901 -4.9902 -0.7535 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9013 -5.7663 0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3880 -5.9497 0.8907 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2528 -5.3077 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5519 -4.7165 -0.9368 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0976 -3.9599 -1.9831 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9065 -2.8670 -1.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4433 -2.1219 -2.7323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1742 -2.4647 -4.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3617 -3.5534 -4.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8290 -4.3027 -3.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7023 -1.7301 -5.0643 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0174 -2.7348 -2.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7219 -3.5254 -3.4220 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1357 -1.4143 -3.0195 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3857 -0.5430 -2.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6190 1.1684 -2.7330 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2721 1.5206 3.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4359 3.1529 2.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8280 2.0436 2.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3832 2.8607 0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0726 2.0025 -1.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7594 0.2356 -2.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0216 -0.8046 1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7485 0.8202 1.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0161 -0.2748 0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5246 -5.2870 -2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8145 -6.1534 0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6540 -6.5081 1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3257 -5.2721 0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1161 -2.6001 -0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0725 -1.2719 -2.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1493 -3.8172 -5.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1999 -5.1526 -3.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5982 -1.9935 -5.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6505 1.0848 -3.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 5 6 2 0 0 0 0 5 36 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 29 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 16 17 2 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 49 1 0 0 0 0 M END > ZINC04465180 $$$$ ZINC04465272 -OEChem-08230709463D 51 53 0 0 0 0 0 0 0999 V2000 0.0987 -0.8130 -0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3954 0.4740 -0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7456 0.7168 -0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6061 -0.3270 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1123 -1.6214 0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7554 -1.8608 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9792 -2.6795 0.4254 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4708 -3.9305 1.3840 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6081 -4.7491 1.6205 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2788 -4.4338 0.7966 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0136 -3.2420 2.9401 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7108 -2.8262 3.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3464 -2.2819 4.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2945 -2.1607 5.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6076 -2.5879 5.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9578 -3.1249 3.9452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9122 -1.5868 6.6875 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7422 -0.7309 7.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8525 -0.1170 6.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9546 -0.2811 5.3842 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7615 0.6296 7.2435 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8725 1.2437 6.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4179 2.5804 5.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5782 3.2217 5.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7494 3.4578 6.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2039 2.1212 6.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0437 1.4798 7.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3023 -0.0227 0.2376 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1539 -0.9990 -0.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2750 1.2912 -0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1282 1.7230 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3685 -2.8655 0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8787 -2.6812 0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0214 -2.9246 2.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6697 -1.9542 4.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3453 -2.4979 5.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9715 -3.4553 3.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0333 -1.8514 7.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5881 -0.4979 8.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6802 0.7603 8.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1884 0.5802 5.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1019 3.2439 6.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5835 2.4122 5.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8941 2.5582 4.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2543 4.1740 4.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5759 3.9147 5.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4334 4.1213 6.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5199 1.4576 5.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0383 2.2894 7.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3675 0.5275 7.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7277 2.1433 8.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 2 3 2 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 31 1 0 0 0 0 4 5 2 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 8 9 2 0 0 0 0 8 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 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 27 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 M END > ZINC04465272 $$$$ ZINC04470239 -OEChem-08230709463D 46 49 0 0 0 0 0 0 0999 V2000 1.6934 10.1265 0.5099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0071 8.9102 0.0673 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2886 8.8314 -0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5256 7.4915 -0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6615 6.7847 -0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5595 7.6253 0.0200 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6910 6.9656 -1.1648 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1787 5.8730 -0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5841 5.3195 0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 6.1443 1.7801 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8448 7.4805 1.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6901 8.2135 2.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1155 7.6528 4.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7020 6.3550 4.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8513 5.5693 2.9363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4361 4.2252 2.9099 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5845 3.4721 1.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1498 3.9912 0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2793 3.2031 -0.4717 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2407 9.9381 -0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9833 10.2021 0.4390 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2947 10.6643 -1.6228 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1333 11.7805 -1.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7666 12.0949 -2.8948 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5948 13.1976 -2.9673 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7949 13.9888 -1.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1658 13.6789 -0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3394 12.5736 -0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4199 14.6750 0.7409 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6195 10.2113 1.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7430 10.0774 0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2283 10.9957 0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8066 5.7231 -0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0202 5.3788 -1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2882 7.9278 0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0136 9.2437 2.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9999 8.2546 4.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2620 5.9321 4.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0058 3.7863 3.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2559 2.4433 1.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0824 2.6644 -0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7517 10.4127 -2.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6116 11.4773 -3.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0871 13.4421 -3.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4436 14.8502 -1.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8517 12.3294 0.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 33 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 18 2 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 13 14 2 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 19 41 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 26 27 2 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 46 1 0 0 0 0 M END > ZINC04470239 $$$$ ZINC04470458 -OEChem-08230709463D 50 53 0 0 0 0 0 0 0999 V2000 0.0924 -0.7074 0.9745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9966 -0.3543 -0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 -0.9014 -1.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 -0.5829 -2.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6503 0.2835 -2.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8880 0.8396 -1.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0508 0.5135 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9355 1.7003 -0.8702 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9332 2.8742 -1.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9168 3.4723 -2.1772 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0828 4.6729 -2.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1959 5.2181 -3.3366 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3931 5.3189 -2.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8325 6.5289 -2.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8955 7.4695 -3.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5964 7.6080 -3.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7197 8.4912 -3.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1205 9.2454 -4.7428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4121 9.1132 -5.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3002 8.2350 -4.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7997 9.8538 -6.3235 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2511 10.1147 -5.3210 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2469 4.0808 -1.5376 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6967 2.8039 -2.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8320 2.6593 -1.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3700 1.9998 -1.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7131 1.4837 -2.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1456 1.6261 -3.7401 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3469 2.2897 -3.5827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2324 1.0626 -5.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4839 -1.5859 1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 0.1300 1.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9082 -0.9218 0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0603 -1.5804 -1.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4092 -1.0169 -3.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2936 0.5310 -3.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2290 0.9396 0.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8711 6.7999 -2.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2820 7.0229 -2.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7181 8.5975 -3.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3025 8.1355 -5.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1905 10.7074 -6.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2779 11.0056 -4.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0993 3.0624 -0.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0427 1.8867 -0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6539 0.9687 -2.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0152 2.4045 -4.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7772 1.8158 -5.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6700 0.7799 -5.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8634 0.1846 -4.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 5 6 2 0 0 0 0 5 36 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 37 1 0 0 0 0 8 9 2 0 0 0 0 9 23 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 28 2 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > ZINC04470458 $$$$ ZINC04474094 -OEChem-08230709463D 48 50 0 0 0 0 0 0 0999 V2000 2.1656 8.2878 0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4448 7.5737 0.3887 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7014 8.3204 0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4660 6.1975 0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3256 5.5199 0.1962 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3458 4.1944 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5063 3.5457 0.0924 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6470 4.2237 0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6266 5.5498 0.2751 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8526 3.5506 0.1649 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0484 4.2521 0.3670 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1717 3.6080 0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4142 4.3334 0.7772 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3697 5.6941 1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5331 6.3670 1.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7495 5.6969 1.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7991 4.3455 1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6403 3.6634 0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8946 6.3656 1.6785 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7719 7.7537 1.9949 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1608 3.4906 0.0041 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1831 2.1089 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2530 1.2889 0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2768 -0.0743 0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2271 -0.6233 -0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1554 0.1926 -1.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1353 1.5562 -1.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2489 -1.9570 -0.8731 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8141 8.3876 1.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2984 9.2777 -0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4327 7.7293 -0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5402 7.6248 0.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7791 9.0129 -0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7197 8.8790 1.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8716 2.5920 0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1964 2.5408 0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4248 6.2170 1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4993 7.4178 1.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7473 3.8285 1.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6799 2.6127 0.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7577 8.1657 2.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3348 8.2823 1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1297 7.8720 2.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3133 3.9539 0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4912 1.7172 1.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4462 -0.7125 0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8960 -0.2377 -1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8597 2.1922 -1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > ZINC04474094 $$$$ ZINC04474700 -OEChem-08230709463D 51 54 0 0 0 0 0 0 0999 V2000 8.3767 6.6222 1.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5244 5.6495 1.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4015 4.3084 0.9134 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7688 3.7600 0.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2944 2.4796 0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6486 2.2931 0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5041 3.3704 0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0044 4.6441 1.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6289 4.8549 1.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8439 5.9804 1.2030 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1813 6.8792 1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1471 3.5527 0.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0051 4.1529 0.9072 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8149 3.4152 0.8611 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6093 4.0337 1.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4965 3.3106 1.2124 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3346 3.9073 1.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2861 5.2258 1.6239 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3989 5.9481 1.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5605 5.3524 1.2877 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3482 7.3165 1.7111 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0681 7.9731 1.9874 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5745 8.1126 1.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1781 3.1571 1.5469 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2428 1.7607 1.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3681 0.9861 2.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4337 -0.3917 2.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3707 -1.0008 1.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2439 -0.2304 0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1818 1.1477 0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4335 -2.3487 1.2752 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0356 6.6901 2.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7062 7.6043 0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5580 6.2758 0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6341 1.6370 0.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0555 1.3006 0.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5718 3.2088 0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6780 5.4763 1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1768 2.4993 0.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8383 2.4697 0.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9062 8.0148 3.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0840 8.9851 1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2615 7.4078 1.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4189 7.4558 1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4737 8.8419 0.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7433 8.6322 2.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3212 3.5981 1.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3658 1.4609 2.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2462 -0.9944 2.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9742 -0.7075 -0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8632 1.7483 0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 10 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 36 1 0 0 0 0 7 8 2 0 0 0 0 7 37 1 0 0 0 0 8 9 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 24 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 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 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 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 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > ZINC04474700 $$$$ ZINC04595856 -OEChem-08230709463D 49 53 0 0 0 0 0 0 0999 V2000 -3.3382 3.7460 -1.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6467 3.4021 0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2859 3.6168 0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6079 4.1815 -0.8826 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3112 4.5313 -2.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6708 4.3062 -2.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8534 4.4146 -0.8036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4115 5.6819 -0.9579 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7848 5.8918 -0.8825 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6453 4.8944 -0.6588 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1601 3.6841 -0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 3.3535 -0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4527 1.9517 -0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4890 1.1075 -0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9402 2.1284 -0.2034 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4216 -0.3718 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9689 -0.7491 0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0492 -0.0825 -0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0191 1.4280 -0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3107 7.2675 -1.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4359 8.3258 -1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9305 9.6049 -1.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2925 9.8359 -1.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1659 8.7886 -1.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6822 7.5063 -0.9851 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9174 11.4704 -1.5855 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8584 12.3557 -1.2476 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1793 11.5081 -0.9332 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2132 11.6811 -3.2012 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4032 3.5761 -1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1729 2.9645 0.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7471 3.3476 1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7921 4.9735 -2.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2159 4.5726 -2.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7605 6.5240 -1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0654 -0.6447 0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7443 -0.8945 -0.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7139 -0.3993 1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8498 -1.8314 0.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9588 -0.4849 -0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4214 -0.2864 -1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5283 1.9118 -1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4684 1.6405 0.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3727 8.1459 -1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2532 10.4264 -1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2283 8.9747 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3650 6.6893 -0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1383 12.5636 -3.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4614 10.9221 -3.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 2 3 2 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 3 32 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 10 11 2 0 0 0 0 11 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 19 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > ZINC04595856 $$$$ ZINC04633468 -OEChem-08230709463D 49 53 0 0 0 0 0 0 0999 V2000 -2.7909 9.8974 8.9372 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0087 8.5403 8.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9236 7.7306 8.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1168 6.4870 7.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4088 6.0471 7.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4982 6.8700 7.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2928 8.1094 8.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6230 4.7126 6.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9104 4.3250 5.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1214 3.0667 4.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0080 2.2328 5.4202 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7004 2.5582 6.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5670 3.8011 7.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4220 4.0078 8.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2389 2.9980 8.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9343 1.7257 7.4554 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.0592 3.3223 9.8792 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3363 4.5254 10.5238 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6300 5.1553 9.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3556 2.6597 3.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5610 1.4035 3.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8458 1.0303 1.9981 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 -0.7149 3.1460 2.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4279 3.5319 3.1189 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 -2.6733 10.6410 8.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6498 10.1568 9.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8921 9.8759 9.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9234 8.0727 8.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2690 5.8559 7.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5008 6.5365 7.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1361 8.7459 8.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1903 4.9987 5.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0729 2.4749 10.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0743 3.5974 9.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6114 4.1926 11.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0516 5.2208 10.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6692 5.5753 9.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2577 5.9282 8.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2783 0.7235 3.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0041 0.0573 1.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0071 3.8195 1.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2647 4.5064 3.5550 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 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 7 36 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 37 1 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 12 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 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 17 18 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > ZINC04633468 $$$$ ZINC04633833 -OEChem-08230709463D 51 54 0 0 0 0 0 0 0999 V2000 -0.7986 1.3482 -0.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5681 0.7488 -0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7197 -0.6242 -0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9724 -1.1739 -0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0737 -0.3507 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9221 1.0222 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6693 1.5719 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1226 1.9196 0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6706 -1.0515 0.2513 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5120 0.0041 0.6952 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4782 -2.2406 1.0051 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2396 -1.5184 -1.2321 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5665 -0.5536 -2.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6876 0.4891 -2.4549 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0103 1.4464 -3.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2062 1.3626 -4.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0883 0.3153 -3.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7662 -0.6420 -2.8834 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6107 0.2072 -4.7149 S 0 0 0 0 0 0 0 0 0 0 0 0 9.5141 1.4965 -3.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7611 1.9201 -4.2884 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3149 1.5579 -5.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1149 2.9447 -3.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2354 3.7519 -3.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2875 4.7051 -2.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2255 4.8624 -1.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1055 4.0691 -1.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0367 3.0992 -2.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0929 2.1888 -2.8937 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5200 2.3032 -5.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1377 -2.6707 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9811 1.4729 -1.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5543 0.6863 -0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8489 2.3190 -0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1407 -1.2673 -0.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5509 2.6446 -0.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3408 2.0537 1.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9821 1.4657 -0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9134 2.8885 -0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3463 -2.4607 -1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7523 0.5543 -1.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3267 2.2582 -3.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4479 -1.4550 -2.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0653 3.6350 -3.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1608 5.3332 -2.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2778 5.6125 -0.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2823 4.1967 -0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2157 2.0892 -5.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0486 -3.0056 0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3645 -3.1457 -0.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1196 -2.9433 -0.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 36 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 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 40 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 20 29 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 27 2 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > ZINC04633833 $$$$