440904 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 8 7 7 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 13 14 15 15 16 16 16 17 17 18 18 19 17 37 4 11 16 13 14 32 5 6 20 7 10 21 8 22 23 9 15 9 14 13 12 24 12 25 26 17 18 27 19 28 29 30 31 33 34 19 35 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 4 2 5 6 20 1 1 5 4 7 10 21 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 -4.5096 -2.0722 3.8121 -0.7441 -0.5193 0.4414 0.8261 1.7423 1.8373 -1.7056 -3.1355 -2.9015 3.1253 2.9826 1.2078 -2.3304 -4.0746 3.5034 2.5144 -0.7487 -0.4485 0.3397 0.4368 -1.5986 -4.0758 -3.2684 3.3581 0.5013 -2.1994 -3.3531 -1.6761 4.7856 -3.8239 -4.8998 4.5104 2.7708 -5.279 -1.5471 1.6496 0.8386 1.1274 -0.2598 2.1323 -0.8538 1.4656 0.0593 -1.1717 0.7508 -0.7161 -0.3253 1.9308 -2.202 3.0113 -1.6273 -1.6669 -2.5958 0.928 -0.0549 3.0139 2.4664 -2.2271 1.0424 0.8815 2.9296 -2.9731 3.1063 3.3184 3.7321 0.8877 -2.671 -1.3326 -1.9806 -3.6528 -2.135 1.3762 -0.4017 0.5526 -0.0158 -0.7713 -0.2661 -0.3756 0.0318 -0.0392 -0.585 0.0944 -0.1759 0.2823 0.3999 -0.4108 0.0674 0.0318 0.2823 -0.0772 1.0694 -1.8503 0.3766 -1.3107 -0.8163 -0.3907 1.177 0.5722 -0.704 1.1512 -0.1812 -0.4331 0.8197 -0.1856 -0.6251 0.532 -0.1074 1.4649 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006BA4800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 44.7201 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 45.91 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18262245520110559866 10493431 412 17836643394188619440 10608611 8 18340199683365506852 10616163 171 18411981347208274348 10967382 1 18267580389325457958 1100329 8 17834393415071269947 11471102 22 18409454716727082154 11578080 2 17386834020456861468 11680986 33 18269271257646349204 12251169 10 18269272352884166989 12553582 1 18339641269039897111 12633257 1 18194118504032298443 13140716 1 18267579105293773328 13544653 18 18334295418173774143 14178342 30 18338222770375871488 14223421 5 18410854334915308613 14251705 54 18410012134714938875 14787075 74 17825950600400089163 14790565 3 17761222411166696565 15196674 1 18411697677460966916 15375462 189 18130507547550603723 15375462 6 18411134757603939301 15442244 35 18196649597184957940 15536298 74 18272365356845474502 15927050 60 15028086570443154900 16945 1 18268698566955020444 17492 89 18410571760522766699 17804303 29 18123755249049639998 1813 80 17313392248885892941 19591789 44 16821942715916408837 200 152 18130210645515635319 20261772 1 18200595924753301839 20510252 161 18272368693697817385 20559304 39 18409450327449808236 20645477 70 18341320146134020487 21267235 1 18411986845004088894 21501502 16 18410855413047207860 221490 88 18338520742358895482 23184049 29 18338237055199513071 2334 1 18412256221046955060 23463225 33 18410851045228991684 23558518 356 18261397706730832009 23559900 14 18338508647324437804 2748010 2 18340759335015900340 2838139 119 14044591523275676330 2871803 45 18408597080646365687 335352 9 17908137681658569260 350125 39 18411983572439378324 5104073 3 18411696552174248472 5283173 99 18188472594367206877 7097593 13 17756416072026149666 7364860 26 18343298137629763470 7832392 63 18196929964054889940 8809292 202 18192151482120223526 9709674 26 18269551629101431503 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 375.18 7.12 3.09 0.79 2.93 0.64 -0.07 -2.26 -1.9 0.12 -0.06 0.32 -0.15 0.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 831.627 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 201.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.68 10 -0.29 11 0.41 12 -0.28 13 -0.15 14 -0.3 15 -0.15 16 0.27 17 0.42 18 -0.15 19 -0.15 2 -0.81 24 0.15 27 0.15 28 0.15 3 0.03 32 0.27 35 0.15 36 0.15 37 0.4 4 0.27 5 0.28 6 0.18 7 -0.14 8 -0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 1 donor 1 2 cation 1 3 cation 1 3 donor 5 3 8 9 13 14 rings 6 2 4 5 10 11 12 rings 6 4 5 6 7 8 9 rings 6 7 9 13 15 18 19 rings 19 2 2 0 0 0 0 0 1 1