34253629 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 16 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 15 16 17 17 17 18 21 21 21 22 22 22 23 24 24 24 25 25 26 26 27 27 28 28 29 29 30 12 18 20 9 14 19 21 19 23 16 20 43 20 23 46 10 11 15 12 31 32 17 33 34 13 14 16 35 36 37 38 39 18 40 41 42 19 22 44 45 24 47 48 25 49 50 51 26 27 28 52 29 53 30 54 30 55 56 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 9 3 11 10 15 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 -3.2657 -0.2304 -4.0355 0.6192 -0.9722 2.3745 -0.1192 1.8123 -5.1585 -5.0626 -5.2646 -3.6709 -2.5788 -2.7393 -6.4068 -1.3758 -5.3566 -1.6052 -0.6778 0.4669 1.6433 2.9834 2.669 4.1202 4.028 5.1029 4.2303 6.38 5.5075 6.5824 -5.7953 -5.2846 -4.3947 -6.1424 -2.0003 -2.5869 -6.4272 -6.4124 -7.3298 -6.3164 -5.2813 -4.5523 0.5857 1.4246 1.6558 2.2021 2.9426 3.1795 4.1996 3.9693 5.0714 4.966 3.4181 7.2173 5.6642 7.5765 2.3872 -1.3731 -1.9701 2.6391 4.2979 -0.0093 0.0888 -1.1096 -1.2576 0.2548 -1.5066 0.7441 -0.0896 -1.569 -1.8427 0.6479 -2.9866 2.0076 3.0804 -0.7645 3.6227 2.9168 -0.7396 3.9003 -1.336 -0.669 -2.5619 -1.2279 -3.1207 -2.4537 0.828 0.4131 -1.1026 -0.9949 -1.9959 -2.0336 -2.9369 -1.5994 -1.4491 -3.413 -3.1401 -3.565 0.6403 4.2031 4.2937 -1.6871 2.2021 2.3271 4.5966 4.4817 3.3662 0.2897 -3.1343 -0.7082 -4.0792 -2.8897 -0.338 2.3198 -0.9322 0.1827 0.058 -1.3128 -0.0429 0.6784 -0.3666 -0.7048 1.1469 -0.4717 -0.3737 -0.4486 -1.0413 -0.1772 1.4509 -0.1391 0.0354 0.9197 0.3656 0.5052 -0.3712 0.7182 -0.3232 -0.9109 0.3107 -0.8645 0.3573 -0.2303 -0.1249 -1.7685 1.6763 1.56 -1.1348 0.528 -1.0022 -2.111 -0.6031 1.1454 2.5334 0.9874 -0.5275 1.2692 -0.5008 1.4174 1.3356 -0.3963 -0.1227 1.6333 0.8078 -1.4045 0.7488 -1.3213 0.8434 -0.1957 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 020AAB3D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 92.8318 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.914 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 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 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 591.65 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 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1223.672 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 341.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 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 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 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 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 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 1 0 0 0 0 0 1 21