4694338 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 8 8 8 7 7 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 13 14 14 14 15 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 18 19 15 16 6 7 11 12 13 14 8 25 26 9 27 28 10 29 30 10 31 32 33 34 12 15 16 18 35 36 19 37 38 17 20 20 21 39 40 41 42 22 23 43 24 44 24 45 46 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 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 35 36 37 38 39 40 41 42 43 44 45 46 -3.2738 1.2119 1.0397 -1.236 -1.3289 -2.2383 -1.5461 -2.4699 -1.7656 -2.8208 -0.137 -0.1805 -2.3151 -1.757 1.1674 1.0743 2.4113 -2.7797 -2.2466 2.3664 3.6474 3.5575 4.8322 4.7872 -1.9193 -3.181 -2.4515 -0.7479 -1.5624 -3.2728 -2.0768 -0.8268 -3.8004 -2.9013 -1.9016 -3.1756 -2.5759 -0.9517 -3.5922 -1.967 -1.43 -2.6688 3.7092 3.5491 5.7898 5.7097 -3.4281 2.6111 -2.7184 1.4675 -1.4201 1.4794 2.3042 2.9106 3.7491 3.8373 0.6597 -0.6847 -1.3707 -2.1646 1.3861 -1.4929 0.6008 -2.7858 -3.545 -0.7885 1.2597 -1.5246 0.5243 -0.8663 0.8725 1.0595 1.9206 2.2675 3.281 2.9278 4.3551 4.1775 3.5592 4.8697 -0.9094 -0.7755 -1.6141 -2.2629 -2.756 -3.3865 -4.1587 -4.0714 2.3437 -2.6103 1.0366 -1.4385 -0.1906 -0.1317 0.1052 -0.0928 0.0345 0.9741 -1.2531 1.4547 -0.8088 0.2922 -0.0505 0.0093 -1.045 1.2189 -0.0753 0.0533 -0.0298 -1.3684 0.797 0.0325 -0.0495 0.0752 -0.0069 0.0555 1.8298 0.6065 -1.7394 -2.0044 1.9481 2.2001 -1.667 -0.4397 -0.1154 0.6496 -1.9494 -0.7221 1.6974 1.9557 -2.1011 -1.7945 0.3988 1.6587 -0.0979 0.1241 -0.0222 0.0887 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0047A14200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.5627 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.695 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18193840572689001890 104564 63 18340772632055443222 10670039 82 18118697736998762220 10967382 1 17833550098717661660 1100329 8 18411141380997878385 11045515 52 18192704777309092487 11101153 10 18120097432296037076 11115154 58 17915152815790654015 11578080 2 17273959410784927579 12553582 1 18049174550825438922 12788726 201 18339344315207013787 13004483 165 18268422602368979667 13134695 92 17766557233220649183 13140716 1 18266746959590751161 13149001 5 17554072955835536670 13583140 156 16516528785841862672 13681431 1 17761202620009208705 138480 1 16464454561660173448 14178342 30 18410281515754814896 14790565 3 18051134683505125228 14866123 147 18338233756522633835 14955137 171 17183918397952895048 15131766 46 15794304823587264654 15309172 13 18050571733414294081 15927050 60 18122626041860574606 16087824 20 18410575073033983917 16728300 4 16090926320168925826 17138139 8 17696426838448633101 17357779 13 18267291222046788454 1813 80 17911822458497824551 19591789 44 18049444747022598083 20739085 24 17977970181947422787 21041028 32 18194974160724188155 21120745 212 18194705857980008677 21197605 99 18267039258750367377 21307412 95 17483696511520288406 21478907 32 18410290358570445383 21524375 3 18194405481110177729 21641784 216 18116165548291390180 21731228 192 18122917421178906969 2334 1 18050007997644855117 23419403 2 17273115011519448409 23558518 356 18260834812901954098 238 59 17033565190712775661 2748010 2 18049991487616470133 283562 15 18337666529145496658 3091708 16 9202248764949339209 3178227 256 17474120795115877955 350125 39 18411423938153412304 3729539 64 17116378177518910822 3886686 26 17904723780154725794 474 4 17692811493338884897 5104073 3 18411129226804401226 6004065 56 17476905226661784607 633830 44 17268352725901342277 6438718 38 18130787832647495095 6443956 14 18049160274385698231 7164475 11 18410575136672178692 7471813 234 17483395601605182471 81228 2 18335977661894269529 9709674 26 18341895148024072030 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 466.34 6.96 5.19 1.06 8.62 0.72 0 -0.91 -0.18 -7.12 0.02 -1.02 0.02 -0.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1014.039 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 251.7 Conformer RMSD 7 2009.12.11 0.8 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 -0.56 11 0.11 12 0.11 13 0.37 14 0.37 15 0.47 16 0.47 17 0.09 18 0.28 19 0.28 2 -0.57 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.57 4 -0.84 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.84 6 0.37 7 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 6 1 5 13 14 18 19 rings 6 11 12 15 16 17 20 rings 6 17 20 21 22 23 24 rings 6 4 6 7 8 9 10 rings 24 0 0 0 0 0 0 0 1 1