14076674 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 17 17 8 8 7 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 2 3 3 4 5 5 5 6 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 15 17 18 18 19 14 17 16 30 16 7 9 22 7 8 10 11 16 20 21 14 15 12 23 13 24 13 25 26 18 17 27 19 19 28 29 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 2 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 1.3117 4.4652 -3.6496 -3.4405 0.0634 -2.1085 -0.819 -2.5959 1.4297 -2.9675 -0.3883 -2.5369 -1.2473 2.1562 2.1893 -3.2614 3.5839 3.5508 4.2647 -3.334 -1.7825 -0.391 -3.9761 0.595 -3.2065 -0.9153 1.6823 4.0964 5.3512 -4.0811 -2.9042 1.9455 -2.6749 -1.5113 -0.4195 0.6368 0.6684 -0.5435 -0.4569 1.7193 1.7826 2.8335 2.8651 -1.5474 0.6223 -1.5968 0.6135 -1.5564 -0.4759 -0.2118 -1.0088 -1.3266 1.708 1.8313 3.6754 3.7294 1.4707 -2.3973 -0.4965 -3.3575 -1.1693 1.1641 1.0637 -0.8745 0.0684 0.4186 -0.1121 1.1944 0.0313 0.2289 -0.8322 -0.4914 -1.0219 -0.5135 0.5485 0.3326 0.5234 -0.5386 -0.0202 1.9361 1.7624 0.0818 0.6338 -1.2911 -0.6414 -1.5897 1.0062 -0.959 -0.0463 0.5067 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00D6CB0200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 61.168 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.579 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18270394967341663892 10608611 8 18339077073741307432 10616163 171 18410296873951554430 10906281 52 18189349012107747449 11132069 177 18334575728607893984 11370993 144 17987250944827717433 11405975 8 18340205168407730048 11552529 35 17988925574162150707 12173636 292 17829326887282436717 12363563 72 17896333574010205019 12500047 106 18118685404965337356 12553582 1 18118708701385051739 12623949 98 17773619262819549670 12633257 1 18125161537185174282 13083527 12 18118967142262185053 13140716 1 18340199683813744040 133893 2 16517398666478812484 14178342 30 18187363182027156906 14223421 5 18412826858902184678 14289901 80 18113626659856937616 15099037 37 18335133228221072776 15219456 202 18340768126898526320 17357779 13 18338220670189202055 17980427 23 17822013142229921300 19049666 15 17906737999103621196 19141452 34 18341059558004918907 20600515 1 17241322619869728741 20645477 56 18191873327375103569 20645477 70 17487613022997303534 20681677 76 18411972547189712256 21304303 282 16956705075924127093 221490 88 18342181025410917030 22943178 12 18341611469533673576 23402539 116 18187359960770211834 23557571 272 18408610231630426284 23558518 356 18187370917131479176 23559900 14 18267019454133665486 2748010 2 18341325609479905740 350125 39 18342460361519839766 49207404 50 18343298184911236168 5104073 3 18412823565063189738 5283173 99 18114726158721521325 6049 1 18341902835878212604 6287921 2 18339093652415492012 633830 44 17131845235351424888 69090 78 18192993712754759333 6913067 236 18126263445552316328 7097593 13 17535728716959857754 7399639 24 18341325695321190632 81228 2 18115037307479410969 9709674 26 18196935474260827047 9925002 15 17621875817851614116 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 378.03 8.01 3.44 1.11 3.77 0.2 -0.03 0.34 -1.79 -1.77 0.72 -0.12 0.04 2.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 790.073 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 214.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 28 68 44 35 74 73 64 69 8 24 77 55 52 54 72 17 39 47 37 57 70 60 43 65 46 11 14 79 71 29 32 49 67 63 3 34 75 27 48 45 10 53 31 50 30 41 78 62 58 20 38 26 66 33 4 9 56 2 36 23 15 61 16 25 76 51 42 21 22 59 40 13 6 7 19 12 5 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.18 15 -0.15 16 0.66 17 0.18 18 -0.15 19 -0.15 2 -0.18 22 0.4 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.5 4 -0.57 5 -0.6 6 -0.14 7 0.1 8 0.2 9 0.1 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 3 3 4 16 anion 6 6 7 10 11 12 13 rings 6 9 14 15 17 18 19 rings 19 0 0 0 0 0 0 0 1 1