3544296 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 17 17 8 8 7 7 7 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 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 17 17 18 19 19 21 21 22 22 23 24 24 23 25 16 20 6 16 33 20 34 19 20 35 9 10 11 12 14 13 16 17 26 15 27 15 28 18 29 30 18 31 32 21 22 23 36 24 37 25 25 38 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 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 7.5451 7.8927 -1.9062 1.1706 -0.9713 0.3109 2.5631 -3.9999 -5.293 -3.3781 -3.3668 -5.9261 -4.0218 -5.9147 -5.2933 -2.0458 -3.9992 -5.2705 3.8439 1.3456 4.9404 3.9768 6.2038 5.2402 6.3536 -2.3744 -6.9201 -3.5419 -6.9084 -5.7941 -3.4988 -5.7624 -1.0825 0.4563 2.5295 4.8165 3.1658 5.3402 -0.9938 1.5717 -1.7684 0.528 -0.9894 -1.2326 -0.8276 0.2597 0.4811 -0.9833 1.2876 -0.5471 -1.9935 1.7242 -1.7757 -1.2859 2.5165 2.7344 -0.2646 -0.4133 -0.8226 0.8338 -0.2671 1.3892 0.8388 1.1594 -0.3993 -2.9564 1.9167 -2.5625 3.3035 3.6913 -0.599 -2.0229 -1.631 -1.685 1.3158 2.2511 -1.2703 0.67 -1.6742 1.0902 0.2964 -0.1316 -0.2266 -0.2255 0.3052 -0.0237 -0.9432 1.0224 0.6916 0.1033 1.2136 -0.5391 -1.1341 -0.6117 -0.0219 0.3196 -0.6592 0.8122 -0.4572 1.0143 0.3795 -1.3688 1.4395 0.849 0.5024 1.7704 -1.6909 -0.7607 1.2268 -0.7506 -0.8492 -1.3102 1.3376 1.6695 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003614E800000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.747 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 42.215 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18334574659129012241 10066227 112 18131348626928377232 10165383 225 17988929977289846787 10411042 1 17972890430745445771 10638233 991 16732993058916937372 11089746 13 14333407848466467522 11135926 11 16917075434311856302 11497681 19 17488170690547782551 13073987 5 18040992934490001746 13403585 85 18334576854368918633 13911987 19 17489583429776220967 14251752 14 18410573951451264754 14251764 18 15864072096508388454 14598715 104 18271229600126435920 14849402 71 17168997845166174348 14856354 85 17603592958201308747 14933364 13 18410295822074586658 15119646 104 14979684243627976518 15183329 4 17275103916637795114 15461852 350 18273492399514467839 15716309 27 13623526865937316218 16110190 28 18334016120429420045 17844677 252 18261960738230460184 19377110 9 16515678931745540568 20281389 69 18410573981136123808 21033648 29 18272638073967261168 21756936 100 18335132116120325347 21792961 116 18272375226733399450 22956985 138 17104547922773714731 23081809 10 16950278508111695250 23198884 109 15554443007644902917 23522609 53 16661228974153617212 23559900 14 17060048298662728826 29717793 49 16128665146048139462 3663271 9 17676481748764458354 4073 2 18187088390563540762 4098825 35 18187931630035128322 445580 37 18260840280136885164 4938544 92 17313377890984523413 504843 32 17131827720100603998 5104073 3 18040710320988170826 9995097 60 18342739615502774726 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 491.55 22.85 2.35 1.18 28.59 0.95 -0.12 6.35 1.25 -3.68 -0.3 0.16 -0.08 2.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1055.644 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 271.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 30 10 21 33 44 20 7 56 29 52 25 54 41 57 15 58 26 51 60 11 32 1 47 22 53 45 14 34 59 42 13 9 27 31 39 55 23 12 3 8 43 49 19 48 46 17 50 28 40 4 16 24 18 36 38 6 35 37 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 36 1 -0.18 10 0.09 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.54 17 -0.15 18 -0.15 19 0.12 2 -0.18 20 0.69 21 -0.15 22 -0.15 23 0.18 24 -0.15 25 0.18 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.37 34 0.37 35 0.37 36 0.15 37 0.15 38 0.15 4 -0.57 5 -0.43 6 -0.43 7 -0.55 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 donor 6 19 21 22 23 24 25 rings 6 8 9 10 12 13 15 rings 6 8 9 11 14 17 18 rings 25 0 0 0 0 0 0 0 1 6