65063599 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 16 8 8 7 7 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 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 16 16 17 18 18 19 19 20 20 21 14 16 15 37 15 6 8 11 14 17 7 12 22 9 23 24 10 25 26 10 27 28 29 30 13 14 31 15 32 33 34 35 36 17 18 19 20 38 21 39 21 40 41 1 1 1 1 2 1 1 1 2 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 2 1 1 1 1 2 1 1 6 4 7 12 22 3 1 11 4 13 14 31 3 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 1.9415 -5.2667 -5.0287 -1.1187 1.8111 -2.5576 -3.207 -0.8469 -2.9558 -1.4655 -0.4046 -3.3372 -0.7967 1.0949 -4.613 3.4135 3.1433 4.7137 4.2141 5.7552 5.5109 -2.6645 -4.2859 -2.7916 -1.2245 0.226 -3.5007 -3.3371 -0.9559 -1.3065 -0.7048 -2.7756 -3.5758 -0.683 -1.811 -0.1337 -6.1084 4.912 4.0344 6.7692 6.3336 -1.0558 -1.7521 -0.9856 0.4337 -0.1051 0.2523 1.62 1.353 2.6303 2.7282 -0.8277 -0.5118 -1.7954 -0.6149 -1.0846 -0.5269 -0.0481 -0.5352 0.4392 -0.0473 0.4339 -0.273 1.5241 2.022 0.9471 1.5283 2.346 3.6133 3.2075 3.372 -1.3003 -1.3715 0.1277 -1.3423 -2.193 -2.6702 -2.1422 -0.9094 0.8175 -0.0447 0.8094 1.4427 1.0358 -1.0942 -0.2135 -0.9513 -0.4853 -0.7707 0.8971 0.3448 0.6453 -0.0377 0.5963 -1.1566 0.0235 0.0505 0.717 -0.5685 1.2471 -1.3489 0.454 -0.8275 -1.4417 -0.9346 -1.7051 1.8443 1.0285 1.2515 0.0459 -0.2006 1.5178 0.9068 0.9722 1.4516 -2.1492 -1.0588 -1.142 0.7169 2.2468 -2.3513 0.8453 -1.4298 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03E0CAAF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 34.3583 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.724 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18409449210584355314 10498660 4 18200311001076296448 10670039 82 18338245873506025948 10906281 52 18198905808695499533 10912923 1 17894349952123065856 11045515 52 17095520712707042885 11315181 36 17894632560870798736 12107183 9 17393027449149676720 12166972 35 17894916247940712412 12236239 1 18113897152612841230 12403259 118 18187920651871729988 12403259 415 17417808431490425912 12553582 1 18341887541721529511 12596602 18 18113897165587479088 12788726 201 18408601457360550051 128620 24 18272369754702126996 12916748 109 18341897398676352202 13533116 47 18187359918443304242 13631057 29 17968097577095397771 14341114 328 18260836955573839193 14739800 52 18339910633206385264 14787075 74 18187929529300047387 15806764 133 17275097315004510808 15880784 105 16443344277957405626 17349148 13 17821453447634343178 17492 89 18264769865759568530 17834072 33 17603303773721118382 17980427 23 18186811257555848653 18186145 218 16343694413898114294 18222031 100 18130497639493893287 19377110 9 18187090528929298377 19489759 90 18186799166768936729 200 152 17676203589307554523 20510252 161 18272654506712452467 20645477 56 17703784838801467430 20645477 70 16081356433296315058 21033648 29 17417515943795660072 21065198 48 18114178593277247554 2297311 6 18272380779687958222 23402539 116 18343295968201683399 23557571 272 18060149725285070884 23559900 14 17910667666367333610 314173 85 18131635599626438689 3268164 11 18130779036496632588 329604 57 18334297599420996601 34797466 226 17774452689298083756 4015057 19 14201688618795801095 469060 322 18269855193216213273 474 4 17603873321292750820 5104073 3 18270116795368871194 5281201 14 17203612562846760648 5486654 2 18408606989315609843 7495541 125 18272649090916934928 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 414.32 12.19 2.09 1.29 5.37 1.25 0.02 -1.9 -0.23 -3.19 0.3 0.64 -0.18 -0.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 866.748 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 235.9 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 50 29 94 37 63 67 49 97 17 89 92 48 107 106 56 93 20 108 27 28 98 11 39 101 77 52 78 109 23 74 100 70 47 25 41 13 103 60 73 85 72 69 76 15 82 46 57 87 33 53 54 104 32 51 75 30 43 59 2 95 36 10 81 86 5 42 55 18 31 16 90 102 64 65 66 4 38 35 9 80 105 45 3 26 58 96 71 24 6 62 61 91 12 68 83 84 44 99 8 22 21 34 19 7 40 88 14 79 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.08 11 0.45 12 0.06 14 0.2 15 0.66 16 0.04 17 0.23 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 3 -0.57 37 0.5 38 0.15 39 0.15 4 -0.81 40 0.15 41 0.15 5 -0.57 6 0.27 8 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 3 2 3 15 anion 5 1 5 14 16 17 rings 6 16 17 18 19 20 21 rings 6 4 6 7 8 9 10 rings 21 2 0 2 0 0 0 0 1 1