2834616 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 8 8 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 13 13 14 14 15 15 16 16 17 17 18 19 20 20 20 21 21 21 11 12 5 11 12 10 20 21 6 22 23 10 24 25 8 9 13 11 14 12 15 26 27 16 17 18 28 19 29 18 30 19 31 32 33 34 35 36 37 38 39 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 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 0.2462 1.0089 0.6831 5.0089 2.1084 2.8909 -2.0669 -1.5985 -1.2 4.3984 -0.1488 0.2569 -3.4596 -2.4889 -1.6968 -4.3385 -3.9416 -3.8551 -3.0651 4.8246 6.4335 2.2509 2.494 2.679 2.5069 4.8645 4.5521 -2.1383 -1.0347 -5.4104 -5.0072 -4.5454 -3.4504 3.7807 5.18 5.3759 6.5754 6.88 6.9903 2.6629 -1.9408 0.37 -0.2033 0.6073 0.6283 -0.0876 1.233 -1.1864 0.8404 1.499 -0.9691 -0.3188 2.3111 -2.495 0.7718 -1.6355 2.0775 -2.7155 -1.5162 0.067 1.5586 -0.1778 -0.2708 1.455 0.8951 1.8165 3.3391 -3.3546 0.6137 -1.8324 2.9138 -3.7304 -1.8409 -1.5407 -2.2815 1.0338 -0.6886 0.0778 -0.2078 -0.2737 -0.3088 -0.1808 -0.5116 0.8001 -0.0236 -0.0678 -0.1005 0.6338 -0.2023 -0.2363 0.1056 0.0139 -0.0509 0.1853 0.1529 0.1398 0.0751 0.4403 -0.3826 -1.0377 -1.1717 1.3902 1.4134 1.6265 0.1561 -0.0198 -0.1101 0.2845 0.2516 0.2027 0.1131 0.4139 1.4769 -0.1193 -0.8785 -1.0386 0.5615 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002B40B800000004 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 53.9525 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18335137635063363511 10319926 262 18270101484342840714 10411042 1 18050568740439520487 10493431 412 18269847411142050641 10616163 171 18410575106386270498 10967382 1 18338520725532038493 1100329 8 18411705404593091873 11045977 3 18202558493016620048 11315181 36 18187644739093737612 11578080 2 13541369081051663769 12011746 2 18411973655317557621 12107183 9 17903067842533703562 12236239 1 17821449071569233212 12390115 104 18129113212199005817 12403259 226 18199180883574528473 12403259 415 17988639731477974424 13009979 54 17896612858611240069 13140716 1 18195253449767974841 13167823 11 18334293171805508690 13675066 3 18131627924345839880 13862211 1 18267586991439810743 14420673 8 18193839246008545586 14790565 3 17764033462687139585 15042514 8 18337114587573121563 15196674 1 18411136969786578600 15256400 18 18411419501283000582 16087824 20 18412260624707115093 16945 1 18338806705866197637 17492 89 18120655991932778802 17804303 29 18341332279163287200 17844677 252 18340211885916311944 1813 80 17095525076398875670 18915476 22 16988012587024446110 18927931 339 18341899627195011431 21033648 29 17632001031716973616 21065198 57 18341890818575679248 21236236 1 18413107277200837607 21267235 1 18336834198875022539 21279426 13 18198064668876843870 22182313 1 18129399153920384695 2297311 6 18341059592100822078 2334 1 18338521824927647741 23366157 5 17825949509626615364 23402539 116 18342170076900599591 23557571 272 18272096006545720254 23559900 14 18342452669149523496 2748010 2 18194131728901130461 3004659 81 18336270030016019998 335352 9 18410292532346065557 34934 24 18335698287420219555 350125 39 18410295826385462641 4214541 1 18411136935558702560 5104073 3 18412820292414148216 559249 180 18334853884007258602 59755656 215 18411702041285221366 9709674 26 18343587313166617310 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 410.47 10.87 2.83 0.7 17.04 0.38 -0.04 0.68 -0.68 -2.86 0 0.27 -0.03 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 893.264 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 224.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 4 5 7 9 10 2 13 11 8 14 12 3 6 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.57 10 0.27 11 0.54 12 0.54 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.27 21 0.27 28 0.15 29 0.15 3 -0.42 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.81 5 0.3 8 0.09 9 0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 4 cation 6 3 7 8 9 11 12 rings 6 7 8 13 14 16 18 rings 6 7 9 13 15 17 19 rings 21 0 0 0 0 0 0 0 1 1