2926580 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 16 8 8 8 8 7 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 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 11 11 11 12 12 12 14 15 16 16 17 17 18 9 10 15 18 13 29 13 14 10 14 22 8 9 11 10 13 12 19 20 21 23 24 25 15 16 17 26 18 27 28 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 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 1.2581 -3.0413 0.6137 2.5413 -1.477 -0.5529 3.1122 1.8793 2.9196 0.7917 4.4481 3.9302 1.7442 -1.59 -2.9664 -4.1408 -5.0944 -4.3754 4.5055 4.6472 5.2556 -0.8148 4.5055 4.628 3.4863 -4.333 -6.1711 -4.6491 0.5395 -1.8888 0.9579 2.473 2.8424 -2.1529 0.015 -0.1104 0.6039 -1.4744 -0.2412 0.5363 -2.556 2.0394 -0.9324 -0.3699 -1.002 0.0438 1.2163 1.3257 0.9805 -0.1702 0.9978 -2.5375 -2.4296 -3.5527 -2.0651 -0.0456 2.2614 3.451 -0.0266 0.0164 -0.628 0.5185 0.0282 -0.0212 -0.005 -0.0059 -0.0154 -0.0172 0.0067 -0.0171 0.0046 0.0012 0.022 0.0451 0.056 0.0377 -0.7502 0.9875 -0.2084 -0.025 -0.9488 0.8177 0.0778 0.0537 0.0748 0.0369 -0.61 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002CA7F400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 37.2308 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.655 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18122907534750189014 10608611 8 18409728508355238833 10967382 1 18410292523407847478 11471102 20 18410571769027707614 116883 192 18125446306734129566 12251169 10 18410572915783891239 12403259 226 18408318870108492125 13140716 1 18193828474119031048 13922767 16 18412544340259035656 14178342 30 18050552243142426578 14341114 176 18410020918519249275 14790565 3 18192717971776219108 14866123 147 17116075790050776330 15196674 1 18410575046282718831 15442244 35 18340207392821084753 15536298 74 18341331175509614345 15885798 251 18263360292147496002 1601671 61 18410576197698068052 17492 89 18339641256377366143 17802600 8 18408318891593981997 18186145 218 17967526870488704299 200 152 18131346410962440791 20645477 70 18341333292950077742 20671657 1 18410859892708562717 21065198 57 18409450297664741835 21267235 1 18339370656004180042 21421861 104 17823970152863125842 21478907 32 17762057640740379898 221490 88 18335991964135612083 22289505 5 18409726227485239236 23402539 116 18270672057104030767 23402655 69 18343018874418707511 23559900 14 18342736308314874202 3004659 81 18115032884075066054 3060560 45 18060708286256877646 335352 9 18338517409284724759 34934 24 18411978083603029854 351380 180 18410853253179642439 3545911 37 18411420639491447627 4214541 1 18411138022348900251 474 4 18042123331026973917 5104073 3 18410576171638270691 543358 83 18411987948889389384 58051976 100 18341332296586029159 5939293 188 18411978061911584240 602551 16 16081670966235181971 7364860 26 18341049700522185336 77779 3 18410294709667689347 7832392 63 18340483482088245262 84936 182 17986108741241467208 9709674 26 18337677515682759467 9971528 1 18342734083759016170 9981440 41 17762329619248727984 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 345.82 9.49 2.69 0.62 7.61 0.76 0 -0.69 -0.28 -2.51 -0.02 -0.05 0.04 0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 735.757 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 194.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 9 11 8 5 7 17 10 3 4 13 6 18 15 14 2 16 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.08 10 0.1 11 0.18 12 0.18 13 0.81 14 0.71 15 0.05 16 -0.15 17 -0.15 18 -0.01 2 -0.28 22 0.37 26 0.15 27 0.15 28 0.15 29 0.5 3 -0.65 4 -0.57 5 -0.57 6 -0.49 7 -0.18 8 -0.09 9 -0.14 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 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 3 3 4 13 anion 5 1 7 8 9 10 rings 5 2 15 16 17 18 rings 18 0 0 0 0 0 0 0 1 4