60292584 -OEChem-04252411243D 42 44 0 0 0 0 0 0 0999 V2000 1.4577 2.8701 0.0321 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2632 -3.3474 -0.0456 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7464 0.8196 0.0352 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8160 0.8360 -0.0590 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1500 -1.4742 -0.0441 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4979 0.1341 0.0363 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4420 -2.0551 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -1.2607 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2599 -1.2456 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0960 -2.1170 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5574 -3.4450 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8490 -1.8563 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4936 0.4255 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1744 0.0413 -0.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4623 -1.6968 0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8187 -4.0405 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2912 0.8767 -0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5790 -0.8613 0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9645 -3.2463 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5445 1.0632 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1273 2.4899 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6583 1.2961 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9148 3.6202 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4864 2.8088 0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1371 4.8140 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 4.5508 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1436 -0.4645 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7256 -4.1324 -0.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7857 -1.3202 0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5653 0.5311 0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2746 0.4225 -1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5494 -2.6935 0.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9102 -5.1226 -0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2031 1.8664 -0.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5061 -1.2283 0.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9459 -3.7116 0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9972 3.6004 0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4072 3.2271 -0.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6021 3.0656 0.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3556 3.2377 0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5485 5.8150 0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9739 5.2650 0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 26 1 0 0 0 0 2 10 2 0 0 0 0 3 20 2 0 0 0 0 4 22 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 11 16 1 0 0 0 0 11 28 1 0 0 0 0 12 19 1 0 0 0 0 12 29 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 13 22 1 0 0 0 0 14 17 1 0 0 0 0 14 31 1 0 0 0 0 15 18 2 0 0 0 0 15 32 1 0 0 0 0 16 19 2 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 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 42 1 0 0 0 0 M END > 60292584 > 0.8 > 1 36 51 5 23 30 46 16 49 18 45 48 3 47 40 43 25 9 6 37 44 31 50 29 39 2 38 27 11 26 21 12 22 42 14 28 41 19 33 32 24 15 35 34 17 8 4 13 20 10 7 > 39 1 -0.08 10 0.54 11 -0.15 12 -0.15 13 0.09 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.71 21 -0.05 22 0.42 23 -0.15 24 0.06 25 -0.15 26 -0.11 27 0.37 28 0.15 29 0.15 3 -0.57 30 0.37 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 41 0.15 42 0.15 5 -0.55 6 -0.55 7 0.12 8 0.12 9 0.09 > 7 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 5 1 21 23 25 26 rings 6 7 8 11 12 16 19 rings 6 9 13 14 15 17 18 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 0397FDE800000001 > 81.9373 > 40.6 > 10411042 1 18050567344443157070 10439779 11 18341322332282962648 10483366 6 18338812152343821204 10937287 8 18122905601507964524 11059845 2 17621288649290950128 11273773 38 18335426819865619220 12107183 9 17976521035188284776 12925494 130 18409730669199179297 13590594 115 17977957786898672938 138480 1 18338797815035948980 13878862 14 18189877778368909981 13944108 23 18335709299748710668 13965767 371 17969489576037813444 14223995 32 18054219101938013624 14251764 75 18196102255296476945 14466204 15 18338226172490824560 14790565 3 18049446138893143676 15081414 286 18339922606746251324 15082195 135 18268688641744704543 151778 21 18265613358749901096 15198563 99 17909852942127344238 15320467 1 18410856581374050321 15322535 138 17764858482976218401 15400415 2 18050567636327437993 15420108 30 18127389337534531514 155225 5 17185877736132592716 16087824 20 17906736903650032049 16760501 71 18410296917491635937 16992727 255 18045518645363886764 16993438 75 17037550868597547857 1768 85 18409739469454780401 18681886 176 18268422430539152755 19301679 30 17615961115648181698 21133410 127 18040994093921098381 21315764 268 18335417920909048965 21344244 78 17682940116758063762 21860390 5 18200879478483446550 22122407 14 18269005185324741329 23559900 14 18410571756211650427 245318 6 17680156462406233613 24771293 8 18128515190423444666 3103668 31 17472989393719854636 3146121 3 18267589195216826779 325973 47 18266741281739730161 4015057 19 18337663136611566279 5104073 3 18260271815688627539 5265222 85 17831875911876539332 58902169 19 17914876679326351917 6371009 1 17835778052830507140 653340 110 17404013125184869328 6700243 42 15672714510208010828 7808743 9 17473824408646250712 9981440 41 18049158066434794579 > 511.35 12.48 6.75 0.65 18.18 3.87 0 6.04 -0.45 -9.5 -0.14 0.15 0 0.35 > 1097.928 > 281.3 > 2 5 10 $$$$