131397 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 7 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 2 10 28 3 4 11 5 6 17 7 18 19 8 20 21 9 22 23 8 24 25 26 27 10 29 30 31 32 12 13 14 33 15 34 16 35 16 36 37 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 1 1 1 2 1 2 1 1 1 1 2 1 3 4 11 3 1 3 2 5 6 17 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 0.8596 0.4544 1.3086 0.8262 2.8173 1.1188 2.3238 3.0727 1.3622 0.6078 -1.0828 -1.9343 -1.5997 -3.3153 -2.9807 -3.8386 1.0043 0.4352 0.3322 3.2749 3.3392 0.0965 1.7847 2.485 2.7309 4.147 2.7584 1.8468 2.4354 1.0542 0.9294 -0.4612 -1.5617 -0.9746 -3.9837 -3.3888 -4.9139 -0.675 0.2342 -0.1751 1.6914 0.1262 -1.666 1.9498 1.5787 -2.5721 -2.0887 0.2509 -0.0293 0.5464 -0.014 0.5614 0.2811 0.4116 2.3959 1.9566 -0.5207 -0.0912 -1.8271 -1.955 3.0127 1.3983 1.7404 2.2334 -0.5531 -2.6186 -3.5956 -2.6743 -2.2941 -0.2395 0.794 -0.2264 0.797 0.2955 -1.3919 -0.2884 0.9665 -0.7029 0.793 1.3182 -0.8509 0.4183 0.1153 -1.1178 -0.0711 -1.1356 1.1868 -0.9402 1.3822 0.3187 1.8403 0.0452 -1.648 0.0366 1.7334 1.6808 2.1399 -1.0669 -1.7057 0.2746 1.2403 -1.6084 -0.1047 0.3585 -1.9866 -1.002 -2.1336 2.0361 -1.7695 2.3607 0.4701 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002014500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 35.4614 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.442 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18334569148839055856 10702982 57 18118674667937260014 10922049 32 18338811125081557558 11471102 22 18113890537962304856 12326174 3 18334863779173831230 12346645 6 18411133615163789453 12423570 1 11144412678401311066 12491281 212 17987521579465351536 13538477 17 17560790035846856599 14617773 55 17613985718363781974 14817 1 8638523548730718774 15219456 202 17312816095849913189 15279307 12 18202279221405494527 15309172 13 18262518216274447964 15502708 68 18334008410814741656 15775835 57 18339356495449408988 15852999 172 16370997503924276131 15906896 17 17906175405717167286 16945 1 18187358822719825328 1813 80 17769107747862663110 18175812 5 16588296215851547552 18186145 218 18342462594439155820 19049666 15 17097476623417363557 19786989 88 18260555558175441397 201361 129 18059582351462522289 20361792 2 18048882896718305535 204376 136 18190178069407679928 20559304 39 17417528004258953635 20645477 70 18334565816450849679 21524375 3 18268149932085612844 21730867 7 18186803564952643411 22802520 49 12751251284851719499 23419403 2 15145690656104032626 23557571 272 16805329898848849337 23559900 14 15792279394335790186 276578 36 18131354119737621170 430814 3 18341608278214723546 4340502 62 18337399331178018347 474 4 18339931505618347553 576247 118 17761226418112090646 7364860 26 18272094833597596662 77492 1 18202557393414950857 81228 2 17181939276890814888 81539 233 18333449863060406628 8272917 22 18336264553193810493 9981440 41 16696084815783794304 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 324.29 5.15 2.14 1.44 3.65 0.95 0.05 -1.86 0.77 -2.07 -0.32 0.28 0.16 -0.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 686.653 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 177.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 10 7 6 3 5 9 2 8 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.9 10 0.27 11 -0.14 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 2 0.41 28 0.36 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 cation 1 1 donor 6 1 2 3 6 9 10 rings 6 11 12 13 14 15 16 rings 6 2 3 4 5 7 8 rings 16 2 0 2 0 0 0 0 1 1