985526 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 35 35 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 6 6 7 7 8 8 9 11 12 13 14 15 16 17 18 18 18 19 19 19 15 16 12 18 13 19 11 9 10 11 10 12 10 13 17 15 14 14 20 16 17 21 22 23 24 25 26 27 1 1 1 1 1 1 2 1 1 1 1 2 2 1 2 1 1 2 1 2 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 4.2885 5.2571 -3.4976 -3.0881 1.3198 0.7488 -1.3998 -1.1916 1.1759 -0.6887 1.6417 -2.7401 -2.5381 -3.3712 3.1067 3.5098 2.4428 -2.7938 -2.182 -4.4497 2.7694 -2.1979 -2.164 -3.5317 -1.5779 -2.7699 -1.5431 1.9718 -1.3899 -2.2468 2.4758 2.0278 -0.2359 -1.259 1.1418 -1.5349 -0.1112 0.8426 -1.1057 1.2213 0.1212 0.5138 -0.7603 -1.7617 -3.4833 3.5728 0.2148 -2.8145 -3.5841 -3.5881 -4.291 3.5706 4.4953 3.5665 -0.1076 -0.0938 -0.0322 -0.0344 0.1512 0.0433 0.005 0.0042 0.0814 0.016 0.0576 -0.0204 -0.0213 -0.0349 -0.0203 -0.0173 0.0591 -0.0162 -0.0194 -0.0554 0.0936 0.8971 -0.906 -0.0283 0.8942 -0.0329 -0.9089 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000F09B600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 61.1769 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18266460004299905507 10608611 8 18411697664776843384 10616163 171 18411700971859703734 10967382 1 18051131384916663001 11405975 8 18410292476337209458 12173636 292 18266173929555152381 12403259 226 18270114746495286728 12500047 106 18266173933459527812 12553582 1 18051688043038985767 13140716 1 18341054107137610289 138480 1 16249127287278051429 14178342 30 18336809919456326354 14790565 3 17547017329922961976 14965852 173 18411981355755874371 15042514 8 18409454704580814427 15196674 1 18410575115197354886 15442244 35 18337389323402934992 15536298 74 18413670227792588256 16945 1 18410570686933124473 17492 89 18410012178145452282 18186145 218 17967810527366654774 19930381 70 17905887337696839841 20510252 161 18341333378717002841 20645477 56 18265055738982671933 21065198 57 18411136892730335866 21267235 1 18410582755649106690 21501502 16 18408323285076240504 221490 88 18337960090329061154 2306618 200 18201445748736588417 23402539 116 18343293757148016325 23557571 272 18201723903624360076 23558518 356 18260835924728758520 23559900 14 18413100659163013520 2748010 2 17980748652357745305 2871803 45 18263637519111770783 3091708 16 9131033410262209369 335352 9 18194402191339315604 350125 39 18410016507049993305 4214541 1 18410575046372493556 5104073 3 18412263960652012594 53777708 50 18336554892867306924 58051976 100 18410012100608603278 58051976 378 18339642364488692196 633830 44 17022912237584188056 77779 3 18410857668279376692 7832392 63 18338232648705518016 8809292 202 18335423486416849499 9709674 26 18342741767286931302 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 365.36 8.94 3.68 0.6 6.58 0.6 -0.01 -1.51 -0.31 -3.24 -0.03 0.12 0 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 746.623 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 216.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 6 2 5 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.11 10 0.74 11 0.62 12 0.39 13 0.39 14 -0.15 15 0.12 16 0.12 17 0.38 18 0.28 19 0.28 2 -0.11 20 0.15 21 0.06 3 -0.36 4 -0.36 5 -0.57 6 -0.11 7 -0.62 8 -0.62 9 -0.51 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 hydrophobe 1 2 hydrophobe 1 4 acceptor 1 5 acceptor 1 9 acceptor 6 6 9 11 15 16 17 rings 6 7 8 10 12 13 14 rings 19 0 0 0 0 0 0 0 1 1