83494 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 8 8 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 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 16 16 17 17 18 18 19 19 15 39 20 40 4 5 6 7 8 21 22 9 10 23 24 25 26 27 28 11 14 12 29 13 30 16 17 15 31 15 32 33 34 18 35 19 36 20 37 20 38 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 2 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 -5.1396 5.7397 -0.8887 0.0261 -2.0489 -0.0089 -1.4891 0.6661 -2.1886 -2.8866 2.0038 -3.2396 -3.9373 0.016 -4.114 2.3083 2.9198 3.571 4.1823 4.5081 0.7629 -0.5648 0.4477 -0.581 0.811 -2.0516 -0.7008 -2.1714 -1.5425 -2.7733 -3.373 -4.6124 -0.9654 0.4376 1.5994 2.7286 3.8168 4.9065 -5.6428 6.2575 -2.0894 -0.9199 1.6124 1.5231 0.602 1.4677 3.0416 0.1738 -0.2952 0.6476 -0.1147 -1.2104 -0.2677 -0.7901 -1.1966 -1.4073 0.9149 -1.6796 0.6427 -0.6546 2.3307 1.7878 0.4766 1.6601 2.1963 3.2945 3.7962 3.151 -0.3498 1.3637 -1.9319 -0.246 -0.611 -1.764 -2.2281 1.9304 -2.6905 1.448 -1.9374 -0.0967 -0.1019 -0.9185 -0.348 0.9227 -0.2812 -1.6149 -0.4055 1.1976 -1.3087 0.8034 0.6406 -1.2475 0.8647 1.8719 -0.1608 0.253 0.5187 -0.2736 -0.0081 -0.4042 0.8814 1.8121 -1.7031 -2.5308 -1.6017 0.5001 -0.5125 -1.2571 -2.1751 1.6098 -2.0492 1.7161 2.2965 2.0948 0.3052 0.8457 -0.5876 -0.0978 0.7165 -0.9369 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001462600000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 73.6831 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10042902 136 17986950937157347791 10498660 4 17095799911124213476 11089746 13 13118286997315400582 11578080 2 17987775498101521977 12077114 3 10881695584903797948 121448 382 17022905622959909040 12403260 363 17967810510487647952 12553582 1 18340752823793011047 12596602 18 15123503752664417051 12633257 1 15769495438891906263 12670546 177 17386010614943986870 12714826 92 18130498635235267945 128620 24 17676485042804010986 13103583 49 16630255804651085795 13149001 5 17096939172515954329 13224815 77 18260540104735365584 13544653 18 18408324401757324393 13675066 3 14117799115632759096 14004511 7 11312052153792019364 14251764 30 18343586273695237575 14251764 38 13262689140076798942 14787075 74 18041562567127523144 15061688 2 8286208253328443929 15209289 33 18202282524103554091 15209294 21 9655578499997691994 15375462 189 17846492655887778290 17349148 13 17749108868630364136 17357779 13 18113341928825667728 17492 54 15647050495095945327 17804303 29 17632576076319470275 1813 80 18260828228268975901 192875 21 12540684912507035398 19422 9 18202283610555894977 200 152 17749111075647545976 20388580 30 18114180899453230605 20871999 31 18113610167177174853 21637258 2 17846489348715721399 21713013 43 18342456994017683540 22950370 63 18343588459854007899 23402539 116 17967533437461947448 23557571 272 18333733489789319796 23559900 14 18340758278459804688 23566358 27 17987511696698410160 23598288 3 18196077850948688493 2838139 119 13045932525651668702 2871803 45 18335411370282153419 3268164 11 17821728291192332412 3323516 105 18343578560265555768 3472631 163 12035988180938379855 351380 180 10881397642774872958 3737641 26 18271253715835240862 4325135 7 18343582980172154948 465052 167 17060057124746714199 5104073 3 18059569149308087298 58807428 26 12031795759664126981 6287921 2 17984970746733112088 83771 10 18272930531148979961 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 399.85 9.59 2.2 1.38 4.6 0.93 0.06 -5.8 -1.87 -1.2 -0.38 -0.33 -0.02 0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 854.818 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 223.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 29 32 20 24 11 10 6 17 16 21 28 22 34 33 23 14 8 30 15 26 12 1 25 19 3 18 7 35 5 31 4 9 13 27 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.53 10 -0.15 11 0.03 12 -0.15 13 -0.15 14 -0.3 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 0.08 29 0.15 3 0.14 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.45 4 0.14 40 0.45 5 -0.14 8 -0.17 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 donor 1 14 hydrophobe 1 2 donor 3 3 6 7 hydrophobe 6 11 16 17 18 19 20 rings 6 5 9 10 12 13 15 rings 20 0 0 0 0 0 0 0 1 4