40436052 -OEChem-03292403063D 41 42 0 0 0 0 0 0 0999 V2000 -3.9545 1.5412 -0.6393 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2822 2.1440 0.4933 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3875 0.8618 -0.9458 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5346 -2.9317 -0.5208 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6957 -0.6438 0.6731 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6036 -0.1949 0.6147 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0085 -0.5862 -0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1134 0.2291 -0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9193 -0.7006 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1923 -1.9270 0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6264 -0.0466 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4021 -0.2965 -0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4304 0.6307 0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4811 -2.4525 0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6211 -1.0115 0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5860 -1.6373 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7363 0.9031 0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8752 -1.7786 -0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5448 2.5054 0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6807 -0.1164 -0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3042 -1.3757 -0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7133 3.7700 0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7180 3.1142 -0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3571 -2.5999 0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2725 0.3235 -0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7480 1.4111 0.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2780 -2.0218 0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6246 -3.4980 0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5893 -2.0474 0.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8838 -1.3552 1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5616 2.7202 -0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5937 2.1307 1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7654 0.7747 0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7260 0.1627 -0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0221 -2.1305 -0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6893 3.5650 0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6463 4.1643 -0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1457 4.5377 0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3241 4.0225 -0.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6986 3.3758 -0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7357 2.7887 -1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 19 1 0 0 0 0 2 17 1 0 0 0 0 2 23 1 0 0 0 0 3 11 2 0 0 0 0 4 18 2 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 30 1 0 0 0 0 6 15 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 9 15 2 3 0 0 0 9 18 1 0 0 0 0 10 14 1 0 0 0 0 10 24 1 0 0 0 0 12 16 1 0 0 0 0 12 25 1 0 0 0 0 13 17 2 0 0 0 0 13 26 1 0 0 0 0 14 16 2 0 0 0 0 14 28 1 0 0 0 0 15 27 1 0 0 0 0 16 29 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > 40436052 > 0.8 > 4 33 34 29 19 43 25 21 16 20 38 22 42 35 17 37 40 24 27 44 26 31 14 28 5 41 23 39 30 9 15 13 12 11 32 8 36 1 7 18 10 2 6 3 > 32 1 -0.36 10 -0.15 11 0.54 12 -0.15 13 -0.15 14 -0.15 15 -0.05 16 -0.15 17 0.08 18 0.54 19 0.28 2 -0.36 20 -0.15 21 -0.14 23 0.28 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.37 33 0.4 34 0.15 35 0.15 4 -0.57 5 -0.41 6 -0.52 7 0.09 8 0.08 9 0.01 > 7 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 6 7 8 10 12 14 16 rings 6 9 13 17 18 20 21 rings > 23 > 0 > 0 > 0 > 1 > 0 > 1 > 12 > 0269015400000004 > 72.5889 > 42.132 > 10595046 47 18410291436491192106 10835480 77 18410567392609078837 11287383 113 18410011065621860946 11405975 8 18336825278000959274 12107183 9 17759516677631061467 12730499 353 18339928216353750922 13073987 5 18335981986794604331 14341114 176 18410015450825369249 14528608 73 18409731802716662646 14933364 13 18412266133773432337 15183329 4 18340486664437277232 15961568 22 17895193376452984228 17844677 252 18411424998672262944 20645477 70 18131637759942877806 21065198 57 18339360764625672366 21236236 1 18412262805764634529 21315763 129 18409728456952813840 23559900 14 18268988696565522258 239999 70 18343024385368845654 245318 6 16954517310031598548 3004659 81 18409729543748786650 34797466 226 18059303148713304852 4073 2 18187089464046830370 4214541 1 18410573951145166643 4325135 7 18338797930857888238 497634 4 18335701624789228493 5104073 3 18261109638710206402 5283173 99 18410855421484116457 77779 3 18411136913661963818 90127 26 18335147466048280194 > 439.89 16.44 3.53 0.74 5.02 2.75 -0.01 1.43 -0.52 -1.24 -0.01 0.01 0.02 0.65 > 927.852 > 245.3 > 2 5 10 $$$$