70132775 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 7 7 7 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 1 1 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 5 6 7 8 8 8 9 10 10 11 12 12 12 13 14 14 15 16 16 16 17 17 18 6 11 7 15 25 9 15 13 33 34 6 8 19 20 7 9 12 21 22 10 11 13 14 16 23 24 17 18 26 27 28 29 30 18 31 32 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 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 31 32 33 34 -0.2924 -1.1102 1.0417 3.5981 -2.5396 -1.106 -0.5691 -3.4427 0.7735 1.6154 1.0179 -4.906 2.9855 1.8432 -0.108 -5.7853 3.7774 3.2065 -2.6495 -2.8679 -3.3605 -3.0962 -5.2666 -4.9961 -2.0765 1.4283 -0.2811 -5.4699 -6.8272 -5.7418 4.8375 3.821 4.5866 3.0618 1.4112 -2.1828 -2.4573 -1.3585 0.5653 0.3283 -0.9248 0.4702 -1.117 0.0147 1.2718 0.7548 -0.1091 2.3894 -3.0654 0.6981 1.0317 2.2795 1.5575 -0.1589 -0.5271 1.1849 0.0242 1.7466 -2.4183 3.3802 -4.1304 1.4412 0.9033 -0.2912 0.9663 3.1742 -1.4016 -2.2139 0.5041 0.3547 -0.1251 -0.5683 0.9032 0.5789 0.3531 -0.3372 0.052 -0.0244 0.2148 0.0005 -0.325 0.1408 0.0634 -1.2387 -0.3897 -0.157 1.3586 1.6589 -0.7868 -1.0949 0.7337 0.4586 0.538 0.3174 0.0044 -1.9781 -0.9739 -1.7054 -0.6198 -0.2065 -0.779 -0.5296 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042E242700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 44.7168 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.808 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17689718558645901011 10688039 33 17539135365003034115 10693767 8 17986670376834870919 10967382 1 18411709776863881224 11471102 20 18410856538281263989 11725454 13 17531515538852330905 12011746 2 18411428289197480292 12236239 1 17703513208259201001 12500047 106 18194684989013186616 12730499 353 18333734594503146177 12824470 246 13181924466044787636 13140716 1 18339088176236860994 13380535 76 18342182201867588938 13583140 156 17386008415883886481 13836976 161 18408885135702722165 13862211 1 18267305322857288310 14251717 144 18412263896090235241 14911166 2 18411709768136790172 15099037 51 18410299090560575238 15196674 1 18410858801897743139 15475509 84 11891592612643408879 16945 1 18340222803522367586 17134986 127 18335982059777172213 18186145 218 18341907293611271121 20645477 70 18410012105124902027 21501502 16 18194969775752145120 21521239 73 18131346406245591391 21524375 3 18334296469855049867 22182313 1 18194987315808095602 22289505 5 18191012414355660133 22713019 99 18343026549398690878 231179 274 17821725022869932321 2334 1 18196382639361303210 23402655 69 18343018896083720901 23558518 356 17684082865683652184 23559900 14 18200325432983965148 25 1 18409445886506241605 2748010 2 18195827355850691138 2871803 45 18340484474500198677 3060560 45 18410290289755809031 3071541 37 18335423434977072243 335352 9 18410577297452282780 34934 24 18336543928142737496 352729 6 18269288995924565826 4072396 5 18261939765883938384 474 4 18410856572931159257 53917941 68 18125987498098555061 543358 83 18124597479716031953 58051976 378 18412824660179622581 633830 44 17986417566785890817 69090 78 18410856602631816545 81228 2 17616247426424367947 81539 233 18259983756341869851 8272917 22 18268714922623078085 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 350.51 8.24 2.82 0.82 11.17 1.63 -0.05 -4.45 -3.03 -1.7 0.05 0.55 -0.11 0.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 769.807 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 189.2 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 7 8 5 10 2 9 6 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.62 11 0.31 13 0.1 14 -0.15 15 0.04 17 -0.15 18 -0.15 2 0.03 25 0.27 26 0.15 27 0.15 3 -0.57 31 0.15 32 0.15 33 0.4 34 0.4 4 -0.9 5 0.14 6 0.17 7 -0.15 9 0.23 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 9 1 1 acceptor 1 16 hydrophobe 1 2 donor 1 4 cation 1 4 donor 3 2 3 15 cation 5 2 3 7 9 15 rings 6 1 6 7 9 10 11 rings 6 10 11 13 14 17 18 rings 18 0 0 0 0 0 0 0 1 103