19686843 -OEChem-04232404323D 58 61 0 0 0 0 0 0 0999 V2000 0.8364 -0.7914 0.7156 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1290 3.7836 1.3387 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9977 2.0762 -0.4036 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4333 -0.5723 -2.3821 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5214 0.6908 0.6249 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2165 0.4001 0.2434 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8923 1.4998 0.2770 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3956 0.7609 -0.7679 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4492 1.7542 0.5477 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5942 -2.1943 0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3228 -1.4116 0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5749 -3.2049 -0.8213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7292 -4.4519 -0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2159 -4.2182 -0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 -3.4307 0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0695 -1.9745 0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9740 1.0127 -1.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9395 1.0540 1.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3627 1.2606 -1.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3198 1.3096 0.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2448 0.0183 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9567 0.4832 0.5357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1493 2.2564 0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3730 -0.1155 -1.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3608 0.9187 0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4207 -0.5525 -0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7796 -1.8024 0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0212 3.0520 -0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8656 -1.6053 1.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0928 -0.2488 1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4196 4.2432 -1.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4530 -1.5442 0.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7916 -2.7062 1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2437 -2.7260 -1.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6061 -3.5399 -0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9341 -5.1752 -1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0562 -4.9257 0.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7318 -5.2028 -0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8902 -3.7326 -1.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1642 -3.8464 1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6448 -3.5633 0.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8129 -0.0661 -1.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2086 1.4932 -1.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8427 1.5300 2.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8195 -0.0236 1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4485 0.7946 -2.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5381 2.3360 -1.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5162 2.3855 0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0712 0.8780 1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1697 2.4695 0.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3182 -2.7402 -0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4374 3.3672 0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8152 2.6119 -1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4140 -2.3574 1.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8016 0.3792 1.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9825 3.9379 -2.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6098 4.6796 -0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1756 5.0111 -1.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 22 1 0 0 0 0 2 23 2 0 0 0 0 3 25 1 0 0 0 0 3 28 1 0 0 0 0 4 24 2 0 0 0 0 5 25 2 0 0 0 0 6 26 1 0 0 0 0 6 30 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 23 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 24 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 50 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 16 2 0 0 0 0 11 21 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 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 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 17 19 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 20 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 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 27 29 1 0 0 0 0 27 51 1 0 0 0 0 28 31 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 30 2 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 M END > 19686843 > 1 > 2 13 37 9 24 1 54 25 43 26 7 8 33 55 28 3 41 42 61 31 59 16 36 5 39 56 19 17 27 48 20 29 53 40 63 12 38 10 4 44 21 32 22 23 18 14 15 30 11 35 34 6 > 31 1 -0.08 10 0.18 11 -0.18 15 0.18 16 -0.14 17 0.3 18 0.3 19 0.3 2 -0.38 20 0.3 21 -0.09 22 0.1 23 0.5 24 0.71 25 0.81 26 0.05 27 -0.15 28 0.28 29 -0.15 3 -0.43 30 -0.01 4 -0.57 5 -0.57 50 0.37 51 0.15 54 0.15 55 0.15 6 -0.28 7 -0.66 8 -0.66 9 -0.49 > 10.2 > 9 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 5 1 11 16 21 22 rings 5 6 26 27 29 30 rings 6 7 8 17 18 19 20 rings 7 10 11 12 13 14 15 16 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 012C65BB00000002 > 88.0761 > 45.696 > 11014199 57 18051413964301686704 11135609 187 18265053711431755985 11135926 11 18339913921953237388 11315621 136 18338237055442469834 11421498 54 18272653437187066104 12107183 9 17839754668903998465 12633257 1 15122924245880575523 12788726 201 17560809809987317569 13009979 54 17630325234183415098 13150687 139 18262810700302436700 13402501 40 18187083979579341283 1361 2 18334861674935684056 13782708 43 17604143731595067307 13911987 19 18192165995284929780 14790565 3 17905329876916896412 15537594 2 18059569222216892799 16110190 28 18342175575218958687 16994733 274 14691137349999088778 17492 89 18196933271322340642 17909252 39 18198905816752853274 19304144 158 17968922201788971725 19315958 150 18335146406341149955 19319366 153 18341604979959376548 20775530 9 18197203772657889243 21197605 99 18189620612438212939 21344244 181 18130524015014730702 21344244 246 18338244770000195510 21521721 280 18265617769602511336 21623969 137 18333732442223630939 22149856 69 18341059566426120473 23522609 53 18058190443463850393 24893989 43 17127326457325878135 25222932 49 18272645800845769223 25269216 80 16226062059406430071 314194 84 18271515468722242791 3737641 26 18340201904216922759 437795 51 18194125341900399601 4435113 14 18114475556049161147 44880168 125 16414915236373713341 46194498 28 18113894953384085244 463206 1 18412818110207413695 484989 97 18263935491606258066 5912855 24 18128825148542035849 70251023 43 18267024964323518666 > 607.24 15.67 5.39 1.39 22.77 1.41 -0.49 4.62 -0.31 -10.21 -0.6 1.11 -0.46 -0.4 > 1266.957 > 345.9 > 2 5 10 $$$$