170465 -OEChem-04242405003D 48 52 0 0 0 0 0 0 0999 V2000 2.9880 -2.7274 -0.0130 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5944 -1.2149 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 -1.1992 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6214 1.2352 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7906 1.2508 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2955 0.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4917 0.0333 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2677 -2.4477 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5180 -2.4170 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3218 2.4529 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4639 2.4836 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5570 -3.6482 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8341 -3.6328 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6378 3.6687 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7533 3.6841 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7342 0.0731 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9346 0.0491 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9242 0.1312 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1234 0.0618 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3528 0.2007 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5537 0.0770 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0982 -0.7913 0.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9979 1.2604 -0.6376 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2611 -1.0115 -0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2383 1.1802 0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4914 -0.7235 0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3911 1.3282 -0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6558 -0.9967 -0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6331 1.1949 0.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1379 0.3362 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3419 0.1063 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6037 -2.4650 -0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4063 2.5144 0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5484 2.5554 0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0618 -4.6117 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3881 -4.5671 -0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1911 4.6034 0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2861 4.6306 0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6137 -1.6205 1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4293 2.0412 -1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7403 -1.8787 -0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6996 2.0362 0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0729 -1.4947 1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8947 2.1533 -1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2078 -1.8441 -0.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1675 2.0538 0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2226 0.3893 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4279 0.1178 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 6 2 0 0 0 0 2 8 1 0 0 0 0 3 7 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 2 0 0 0 0 5 7 1 0 0 0 0 5 11 2 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 9 32 1 0 0 0 0 10 14 1 0 0 0 0 10 33 1 0 0 0 0 11 15 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 13 36 1 0 0 0 0 14 15 2 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 3 0 0 0 0 17 19 3 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 39 1 0 0 0 0 23 27 2 0 0 0 0 23 40 1 0 0 0 0 24 28 1 0 0 0 0 24 41 1 0 0 0 0 25 29 2 0 0 0 0 25 42 1 0 0 0 0 26 30 2 0 0 0 0 26 43 1 0 0 0 0 27 30 1 0 0 0 0 27 44 1 0 0 0 0 28 31 2 0 0 0 0 28 45 1 0 0 0 0 29 31 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 M END > 170465 > 0.6 > 1 > 44 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.07 17 -0.07 18 -0.07 19 -0.07 20 0.07 21 0.07 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 30 -0.15 31 -0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 6 0.07 7 0.07 8 0.18 9 -0.15 > 0 > 5 6 2 3 4 5 6 7 rings 6 2 3 8 9 12 13 rings 6 20 22 23 26 27 30 rings 6 21 24 25 28 29 31 rings 6 4 5 10 11 14 15 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000299E100000001 > 100.679 > 25.426 > 10006869 2 18337383847330825410 10050765 1 18050286968455250088 10411042 1 18122624955587101127 10580692 12 18410856531226568169 10906281 52 18338533983304861864 1100329 8 18338797939104684392 11135926 11 18411127022895893039 11136131 41 18189894202039753611 12133447 93 18201170848959915940 12838862 33 18338782477227700036 13140716 1 18267021841671362552 13617811 41 18334869298877038708 14068700 675 18131069355085780161 14117953 113 18410863161811736676 14394314 77 18340772546594473689 1454969 45 18410856542481091048 14790565 3 18410864256327595008 14849402 71 18410294735643455385 14937079 2 18339080509520680096 15131766 46 15794009119748048702 15439362 3 18049722111706239260 15849732 13 17894911849482393854 15890870 6 18334576849784203902 15927050 60 17836365221862424348 16087824 20 18410573947473263309 16628084 112 18189607264164867402 16728300 4 17534597358313196738 18608769 82 18410571795097918919 18681886 176 18271237322672208515 19319366 153 17749100093785955850 19611394 137 18115320002084858011 20028762 73 18201439190390131463 20721686 56 18336551525296708867 21792934 111 18410845569489133128 22224240 67 18413386540243186074 22311459 1 18410573994010573484 23559900 14 18270112556879792712 24771293 8 18272939293103978905 24893992 56 18339080493199945915 25019877 29 18273217482567826638 283562 15 18340489950077229009 3178227 256 18336560390662407305 335352 9 18410855498788227036 350125 39 18410573980978400808 4017518 198 17561091323524230622 4073 2 18261118453086111843 4093350 32 17203332161163715526 484989 97 18120937463363790275 5486654 2 18411703192578744166 5758199 1 18341896286069001603 6009941 240 17168150069412049323 6138700 20 18410573994068465881 9961470 85 18054221304770731888 > 639.84 21.46 3.87 0.7 5.83 0.34 0 -2.75 0.03 -0.43 -0.03 -0.12 -0.01 -1.06 > 1438.24 > 319.9 > 2 5 10 $$$$