25126798 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 7 7 7 7 7 7 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 2 3 3 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 17 18 19 19 21 21 22 23 2 10 14 17 18 23 16 20 22 39 20 23 8 9 10 24 11 25 26 12 27 28 13 29 12 30 31 32 33 16 34 35 15 36 17 18 37 19 20 21 22 38 40 41 1 1 1 2 1 2 3 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 2 1 1 1 1 2 1 1 2 1 1 1 10 1 7 13 29 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 39 40 41 1.3386 1.0005 -2.4702 2.3181 -5.3145 -4.8109 3.5603 5.0258 3.0346 2.8105 5.445 4.1623 3.4946 0.2708 -0.8434 2.8361 -0.3337 -2.185 -3.199 -4.4645 -3.3068 -4.6211 -3.7481 3.5085 5.1359 5.6539 2.0995 2.86 2.7808 6.1823 5.9033 3.9951 4.2192 3.5026 4.5387 0.3969 -0.8627 -2.5277 -6.3004 -5.1226 -3.9434 0.361 0.0271 1.2092 3.9805 -1.1437 0.5396 -0.7941 -0.7067 -1.91 0.5153 -2.1613 -2.9369 1.6529 0.5273 0.2855 2.9542 -0.0174 0.353 -0.4396 -0.2905 -1.4198 -1.835 1.2492 -1.1283 -0.1652 -0.2148 -2.3445 -1.5456 0.7961 -2.2619 -2.5494 -3.695 -3.457 1.4133 1.7638 0.7949 -0.2523 -1.8072 -1.2474 -2.563 1.9453 -0.2656 -1.5227 1.2987 -0.3313 -0.3434 1.308 -0.063 0.3514 0.8344 0.108 0.5397 0.8448 -0.6863 0.5666 -0.1994 -0.4882 -1.4763 0.2906 -0.2453 0.3088 -1.2648 -1.3034 1.7387 -1.1089 1.299 -0.3977 0.4677 1.8543 1.1706 1.3425 -0.3774 0.0709 1.8064 -1.7565 -0.3752 1.6073 -2.3883 -1.9051 -0.147 -1.9253 2.5472 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017F678E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 38.5231 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.95 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 17131557120102301094 10366900 7 18113627819466770740 10912923 1 18272939353354573825 12107183 9 18196659484226424425 12236239 1 18343301461523026362 12596602 18 17846492622050643738 12616971 3 18412270532057359377 12633257 1 18271813380259174831 12670546 56 18272085010959931017 12788726 201 17774451597954143915 12839892 36 17704069573336966703 13009979 54 18059582351884736376 13167823 11 18413671322508387695 13533116 47 18335139834149851115 13544653 18 18041000579547365542 13583140 156 18190189055838856601 13911852 28 18118679925220512090 13914758 101 18336821980267695261 13955234 65 18264486355352838392 14178342 30 17845662425914347359 14386348 63 16443070482197701402 14739800 52 17559383863575895408 14849402 71 18270958072768911896 15142526 21 17764305446261042184 15250474 111 18272082850803027647 15788980 27 18259984851421354391 17349148 13 18060137643557871999 17857418 61 18413101749546707811 17870717 6 15140966123733359091 1813 80 18336555897963280326 18681886 176 17417822802520070436 19377110 9 18129948999817348345 20645477 70 17822286903360653202 21033648 29 17168133589886492661 21065198 48 18343865523783189576 21728266 224 17988915678816249391 2255824 54 18410015481190931268 22950370 63 18338238138127610838 23366157 5 17984975162228556945 23557571 272 16486430805708203337 23559900 14 18262232339130072624 25147074 1 18201445804439560353 3004659 81 18131358526352987637 312423 11 18342745147294064357 314194 84 18187086109809221386 345986 75 18117548532049913976 3633792 109 18263626464382591263 3737641 26 17975977566710833802 474 4 18047474705659526028 5104073 3 17988648536155715323 5312544 6 18267866270986106700 573450 72 18131913745787431475 67856867 119 18271523203573675864 6823239 73 15285647615952603524 7970288 3 18192424183059965370 9981440 41 17617091847160344408 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 443.44 12.39 3 1.35 2.62 1.82 -0.02 -6.55 -1.94 -4.4 0.09 1.24 0 -2.89 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 970.048 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 238.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 85 16 58 76 69 43 79 8 49 27 59 24 67 44 29 28 46 72 91 9 41 26 7 96 65 110 33 60 35 100 11 22 62 86 55 42 101 36 94 37 52 32 89 18 45 53 64 74 10 17 73 102 75 5 71 109 25 61 104 40 97 12 93 56 31 68 19 87 80 98 99 63 38 14 30 66 92 83 81 88 95 2 3 82 21 48 13 20 34 57 4 6 78 54 51 47 107 15 23 39 90 105 50 84 106 108 77 70 103 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 0.31 10 0.26 13 0.2 14 -0.3 15 -0.05 16 0.36 17 0.14 18 0.36 2 -0.71 20 0.11 21 -0.15 22 -0.3 23 0.47 3 -0.62 36 0.15 37 0.15 38 0.15 39 0.27 4 -0.56 40 0.15 41 0.15 5 0.03 6 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 4 acceptor 1 5 donor 3 3 6 23 cation 3 5 6 20 cation 5 1 2 14 15 17 rings 5 5 19 20 21 22 rings 5 7 8 9 11 12 rings 6 3 6 18 19 20 23 rings 23 1 1 0 0 0 0 0 1 3