65607 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 42 43 44 45 46 47 8 7 6 6 6 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 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 16 17 17 18 18 19 19 20 20 21 22 12 45 3 7 9 4 5 23 6 24 25 10 11 26 8 27 28 8 29 30 31 32 12 33 34 13 15 14 16 35 36 17 37 18 38 19 39 20 40 21 41 22 42 21 43 22 44 46 47 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 2 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 3 2 4 5 23 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 38 39 40 41 42 43 44 45 46 47 4.3919 1.8846 0.465 0.2635 -0.4283 1.1055 2.6836 2.5632 2.4773 -1.9077 -0.1894 3.8623 -2.6942 -0.3891 -2.415 0.2199 -4.0491 -0.1701 -3.7699 0.4391 -4.587 0.244 0.114 -0.7752 0.518 -0.1424 0.7071 1.0344 3.7344 2.3158 3.0315 3.1093 1.8967 2.5304 3.8215 4.5792 -2.3107 -0.7121 -1.792 0.348 -4.6845 -0.3226 -4.1892 0.7528 5.2663 -5.6417 0.4125 -0.3901 0.5961 1.0072 2.4627 0.0596 3.4289 1.5193 2.9857 0.4072 0.4185 -1.4035 -0.2092 -0.1237 -2.3604 1.2748 -1.7273 0.205 -3.7008 1.6036 -3.0677 1.0686 -4.0544 0.9939 2.7832 2.5739 0.1623 3.4741 4.4405 1.2339 1.4349 3.1414 3.6157 -0.2814 1.3387 -1.1849 0.4275 -0.7782 -2.0948 1.6922 -1.0063 -0.2067 -4.4691 2.2749 -3.3448 -0.8037 1.3254 -5.0983 -2.0518 0.4632 0.4478 -0.0122 -0.36 0.8166 1.2847 0.864 -0.8602 -0.3146 -0.0128 -0.745 0.6806 -0.9864 -1.2697 1.2643 0.7224 -0.6687 -1.2278 1.5818 -0.2317 0.6153 1.4905 0.1098 -1.0733 -1.4179 1.8379 0.4019 1.3709 2.3175 -0.1147 1.5757 -1.4807 -1.4364 -0.2492 -0.2243 1.4545 -1.9884 -2.0548 2.0628 1.501 -1.4209 -1.9715 2.584 -1.9519 -0.1985 0.8634 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001004700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 63.0127 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18260548901408941581 10693767 8 17916013569427238279 11322862 65 18265618860412999447 11578080 2 17624164949653515248 116883 192 17763462111751008246 12035758 1 18341343278911980458 12532896 13 18265883834146243355 12553582 1 17548419203042793959 12633257 1 18120626249843501688 12730499 353 18408881807715257109 12788726 201 17690259930640760395 13134695 92 17688838996655982879 13140716 1 18338508738004502689 13149001 5 18198639885204199388 133893 2 17247264106213549158 13681431 1 17832418700983791319 14178342 30 17761753466798083544 14223421 5 17548698933898694824 14790565 3 18411707552013728680 14955137 171 18193822765765272698 15163728 17 16953128342917991414 15309172 13 18337663213552121817 15490181 7 18264192759682824131 16945 1 18131069311929728772 18186145 218 18272087214457781193 19591789 44 18409447028983632891 20645476 183 17676778655537719694 20832881 197 18130234739860418984 20905425 154 17907576926327817588 21041028 32 17619624688279881201 21421861 104 17760664563496383201 21524375 3 18336543914851601635 21731228 192 18265608960951082761 22393880 68 18341878694141284149 229495 10 12685916199479547248 23557571 272 17399787693229348334 23558518 356 17978216485225605317 23559900 14 17682668528774429411 238 59 18120058794368679381 266924 87 18051142393239797684 2748010 2 18335697308062518845 3060560 45 18340192029828626989 3084891 72 18411703145476658550 3178227 256 18337684052585606513 3250762 1 17909274916036788164 3298306 158 18335135341403147551 3729539 64 18266476312675415694 6138700 20 18192719934586744926 633830 44 18273492377691815405 6669772 16 18342165692303628918 7226269 152 18411417285718036388 7364860 26 18193828254833151075 81228 2 17686616153432861331 9709674 26 17982731084596517292 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 441.9 6.28 4.63 1.44 2.56 3.44 -0.18 -4.11 -1.91 -1.65 1.2 -0.71 0.28 1.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 939.125 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 244.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 5 3 6 4 2 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.68 10 -0.14 11 -0.14 12 0.28 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.81 20 -0.15 21 -0.15 22 -0.15 3 0.27 37 0.15 38 0.15 39 0.15 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.4 46 0.15 47 0.15 5 0.29 7 0.27 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 1 donor 1 2 cation 6 10 13 15 17 19 21 rings 6 11 14 16 18 20 22 rings 6 2 3 4 6 7 8 rings 22 1 0 1 0 0 0 0 1 1