34253629 -OEChem-03282407313D 56 58 0 1 0 0 0 0 0999 V2000 -3.2657 2.3872 -0.3380 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2304 -1.3731 2.3198 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0355 -1.9701 -0.9322 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6192 2.6391 0.1827 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9722 4.2979 0.0580 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3745 -0.0093 -1.3128 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1192 0.0888 -0.0429 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8123 -1.1096 0.6784 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1585 -1.2576 -0.3666 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0626 0.2548 -0.7048 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2646 -1.5066 1.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6709 0.7441 -0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5788 -0.0896 -0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7393 -1.5690 -0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4068 -1.8427 -1.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3758 0.6479 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3566 -2.9866 1.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6052 2.0076 -0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6778 3.0804 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4669 -0.7645 0.9197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6433 3.6227 0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9834 2.9168 0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6690 -0.7396 -0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1202 3.9003 0.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0280 -1.3360 -0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1029 -0.6690 -0.9109 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2303 -2.5619 0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3800 -1.2279 -0.8645 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5075 -3.1207 0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5824 -2.4537 -0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7953 0.8280 -0.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2846 0.4131 -1.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3947 -1.1026 1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1424 -0.9949 1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0003 -1.9959 -1.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5869 -2.0336 0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4272 -2.9369 -1.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4124 -1.5994 -2.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3298 -1.4491 -0.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3164 -3.4130 1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2813 -3.1401 2.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5523 -3.5650 0.9874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5857 0.6403 -0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4246 4.2031 1.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6558 4.2937 -0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2021 -1.6871 1.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9426 2.2021 1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1795 2.3271 -0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 4.5966 -0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9693 4.4817 1.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0714 3.3662 0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9660 0.2897 -1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4181 -3.1343 0.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2173 -0.7082 -1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6642 -4.0792 0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5765 -2.8897 -0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 18 1 0 0 0 0 2 20 2 0 0 0 0 3 9 1 0 0 0 0 3 14 1 0 0 0 0 4 19 1 0 0 0 0 4 21 1 0 0 0 0 5 19 2 0 0 0 0 6 23 2 0 0 0 0 7 16 1 0 0 0 0 7 20 1 0 0 0 0 7 43 1 0 0 0 0 8 20 1 0 0 0 0 8 23 1 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 17 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 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 2 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 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 24 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 25 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 52 1 0 0 0 0 27 29 2 0 0 0 0 27 53 1 0 0 0 0 28 30 2 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 30 56 1 0 0 0 0 M END > 34253629 > 1 > 1 60 16 81 21 78 46 79 55 71 24 35 80 23 82 56 83 9 42 65 48 68 72 64 49 22 26 39 20 70 43 59 51 19 62 63 37 58 74 66 27 17 29 31 50 61 73 12 36 34 44 15 47 76 25 77 69 28 5 41 3 32 52 8 53 2 45 54 57 38 40 10 67 33 75 4 11 30 18 14 13 6 7 > 32 1 -0.08 10 0.18 12 -0.14 13 -0.18 14 0.46 16 0.06 18 -0.05 19 0.81 2 -0.38 20 0.5 21 0.28 23 0.54 25 0.09 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.56 30 -0.15 4 -0.43 43 0.37 46 0.37 5 -0.57 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.57 7 -0.49 8 -0.49 9 0.28 > 10.8 > 11 1 17 hydrophobe 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 5 1 12 13 16 18 rings 6 25 26 27 28 29 30 rings 6 3 9 10 12 13 14 rings > 30 > 1 > 0 > 0 > 0 > 0 > 1 > 21 > 020AAB3D00000001 > 92.8318 > 55.914 > 10050765 1 18413103970514772469 10411042 1 18411979170218888157 10595046 47 18335422301802454278 1100329 8 18196653999601244545 11963148 33 17981034533602130879 12107183 9 18200605687762865169 12107698 1 18413669106125648743 12166972 35 17968103001759950836 12236239 1 18041280959065004838 12293681 25 17970359327957541257 12788726 201 18262514788838169074 13140716 1 18412549778057488721 13540713 4 18337655495580722253 13690498 29 18260541213549221303 14347332 77 18337667504092633646 14784336 7 18042678408959697538 14866123 147 18197501719077039777 15183329 4 17458626671064445994 15876981 60 18335990748665090685 15927050 60 17910390920787244262 15968369 26 17828475105025684765 17686467 74 18341044143831653690 17844677 252 18343302560971233643 17909252 39 18411705400228857752 19311894 1 17979638931735216096 20101258 96 18410018697836632001 20642791 35 18336536115307562953 20721686 56 18338513148550501297 20775438 99 18050268556031432590 21033650 10 17905917802680241742 22311459 1 18124032330491766477 22393880 68 18041266687152255437 23559900 14 18411970365172298037 244849 19 17970921178378469643 2838139 119 13407074816534495415 329604 57 18408890611875870694 335352 9 18339356367586795317 3504750 166 17396404028475363458 5104073 3 18271536368218033713 59755656 215 18266738180477774685 6669772 16 18194398020968080490 6700243 42 17629788707243417244 6823239 73 18341036442048158240 > 591.65 15.37 5.06 1.24 4.85 5.22 0.49 -15.35 -3.06 3.12 1.19 -0.53 -0.67 1.4 > 1223.672 > 341.1 > 2 5 10 $$$$