708857 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 16 7 7 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 2 2 2 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 10 10 11 12 12 13 13 14 11 14 4 7 8 6 7 5 15 16 6 17 18 19 20 9 21 22 23 10 24 11 25 12 13 26 14 27 28 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 9 7 24 10 25 11 2 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 3.4107 -2.4442 -1.6399 -3.8414 -4.0409 -3.0087 -1.4456 -2.1683 -0.0205 0.9056 2.3098 2.9131 4.3323 4.7379 -4.0979 -4.5067 -5.0537 -3.9261 -3.1228 -3.1646 -3.0602 -1.4021 -1.8228 0.1841 0.6289 2.4037 5.021 5.7503 -1.3436 0.9678 -1.2703 0.5576 -0.753 -1.7625 0.0161 2.379 0.4185 -0.4493 -0.1774 0.9351 0.8354 -0.3535 0.4396 1.3179 -1.1342 -0.5883 -2.6879 -2.0161 2.9159 2.4987 2.8561 1.3997 -1.4069 1.7955 1.5968 -0.6881 -0.6106 -0.1638 0.173 -0.2774 0.466 -0.0083 0.073 -0.3995 0.2463 -0.14 -0.0418 0.4668 0.3907 -0.1744 -1.3366 0.1474 0.2976 1.5449 0.5664 -1.0632 -0.7404 -1.1723 0.5229 0.6539 -0.5749 0.8813 0.7332 -0.352 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000AD0F900000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 30.4133 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18186516601166185597 10608611 8 18413103948859951304 10680689 15 18334301958759892146 11615757 297 17132116870294063074 13081056 2 18341894104167599264 13167823 11 18187642479804043538 13296908 3 18341895182077640582 14325111 11 18411981356146251506 15219456 202 18272371945019494454 17834074 16 18413109446323105726 18186145 218 18201446839658313498 19141452 34 18201724002762548879 1986462 14 18335422339807800260 200 152 17346595274829714167 20279233 1 18343306963639980566 20510252 161 18341050735683384401 20645477 56 18336267834369794941 20645477 70 17703794665797670910 21065201 7 18261108543883850986 22182937 141 18127979598552200073 22485316 2 18272088313932459686 22943178 12 18343018865913207886 2297311 6 18338529593879960108 2306618 200 18272376339034925737 23402539 116 18410003352023822575 23402655 69 18202003227012385388 23557571 272 18341057336847814100 23559900 14 18340484478852921706 3268164 11 17894903027672198549 3545911 37 18412265025798541892 4028521 119 18261103037656792773 42 15 18408887330404733746 4214541 1 18410856521285900688 474 4 16516823639836782556 5104073 3 18412262796721072186 573450 72 18041829637010465018 69090 78 18272085006765489375 77779 3 18411983559406439082 93112 12 18411138017784784252 9709674 26 18411425020311240430 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 282 9.59 1.77 0.72 3.89 0.38 -0.01 -0.65 0.09 -1.18 -0.19 0.11 0.01 0.82 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 573.334 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 165.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 3 7 8 4 9 2 5 1 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.08 10 -0.11 11 -0.01 12 -0.15 13 -0.15 14 -0.11 2 -0.79 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.7 4 0.37 6 0.25 7 0.49 8 0.37 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 3 2 3 7 cation 5 1 11 12 13 14 rings 6 2 3 4 5 6 7 rings 14 0 0 0 1 1 0 0 1 1