44775385 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 16 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 2 2 3 4 4 4 5 5 6 6 6 7 7 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 24 24 24 9 16 13 24 8 7 8 25 9 18 8 9 12 10 11 14 26 15 27 17 28 14 15 29 30 19 20 18 31 32 21 33 22 34 23 35 23 36 37 38 39 40 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 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 2.9364 -5.6401 0.6531 -0.1579 4.5058 2.2198 -1.5371 0.8277 3.2359 -2.0814 -2.3717 2.5266 -4.2948 -3.4603 -3.7504 1.6841 3.822 4.7665 1.96 0.4302 0.9815 -0.5483 -0.2726 -6.4351 0.1603 -1.5029 -1.9597 1.7703 -3.8798 -4.3402 4.0845 5.7912 2.9319 0.1965 1.1962 -1.5254 -1.0348 -6.1971 -6.3638 -7.4786 1.072 -0.4895 -1.1269 -0.9665 -0.4581 -1.2324 -0.8471 -1.0954 -0.343 -0.8476 -0.7267 -2.3093 -0.6074 -0.7278 -0.6069 1.9354 -2.4617 -1.5173 2.3769 2.1689 3.0517 2.8437 3.2852 -0.3702 -0.954 -0.9351 -0.7241 -3.041 -0.728 -0.5166 -3.2939 -1.5909 2.2107 1.8341 3.396 3.0239 3.8098 0.5436 -1.2663 -0.2866 1.4975 0.3379 1.85 -0.3512 -0.0052 0.1337 -0.1781 0.6366 0.444 1.1063 -1.2892 -0.6907 0.1682 1.2795 -1.1161 0.5625 -1.1727 -0.8039 -0.7317 1.1265 -1.4618 0.3965 -0.8976 -0.841 -1.3181 2.015 -2.2953 -0.9623 2.282 -2.0219 -1.8156 -1.1529 -1.1898 2.1342 -2.4693 0.8352 -1.4662 -1.396 -1.4667 -0.52 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.01.29 02AB37D900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.9676 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17385438835023095267 104564 63 18338515223078006848 10688039 33 18261393304262707876 116883 192 18410011009671351872 12156800 1 17623890878952477813 12166972 35 17989203764010963633 12236239 1 17346598582350515363 12422481 6 18057343703519517577 12617007 42 18334016111875882116 12633257 1 17315050372550439841 13134695 92 18202001061874465448 13911987 19 18115893891631172678 146900 427 8502383252041050213 15081414 286 18338231669263609604 15210252 30 17676491627126377308 15238133 3 17459453499212184305 15420108 30 17623827417106445008 15848702 151 18202565068453099407 17357779 13 18339916031056551084 17492 54 17969524734972739404 17818456 19 17845663547396976529 1813 80 18411707547564968510 21049683 118 7852142923881640942 21285901 2 18341616958544394622 21503847 285 18335417993501343809 21641784 216 18189921741970799532 21703447 108 18192986020811860650 221357 26 18408317766417805309 22182313 1 18266437876438115780 22289505 5 18408878516867936103 23175994 123 18261401035362037431 23352939 185 18201164277859633458 23419403 2 17559086823832233112 23559900 14 18411978100972985347 238 59 17615391993239822671 3052486 1 17896869972518090976 340366 18 18272087240444129743 46194498 28 18260264196199846693 474 4 18265610060288591635 508706 21 17968645035639943677 6443956 14 18341328971948993432 70251023 43 18269559325794193050 7164475 11 17974006150856850090 7237137 82 17982192032559115030 7495541 125 17895198852024342811 81228 2 18264209102144285416 9971528 1 18343297089230377945 9981440 41 17120836095620452465 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 476.06 9.89 3.44 1.48 12.2 3.09 -0.15 -6.31 1.78 -2.92 1.12 -0.05 0.18 0.78 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1019.105 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 264.5 Conformer RMSD 7 2010.01.29 0.8 Diverse Conformer ID List 6 2012.02.08 1 7 10 22 36 37 19 27 24 13 34 20 3 38 32 25 33 39 12 35 14 21 16 17 15 29 6 2 28 9 26 5 11 30 4 23 31 8 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.2 10 -0.15 11 -0.15 12 -0.15 13 0.08 14 -0.15 15 -0.15 16 0.1 17 -0.15 18 0.16 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.28 25 0.37 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.55 5 -0.62 6 0.09 7 0.12 8 0.54 9 0.41 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 6 16 19 20 21 22 23 rings 6 5 6 9 12 17 18 rings 6 7 10 11 13 14 15 rings 24 0 0 0 0 0 0 0 1 2