54545785 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 8 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 1 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 15 42 3 4 8 9 5 17 18 7 10 6 19 20 7 21 22 11 23 24 25 26 27 28 12 29 30 31 32 33 13 34 35 14 36 15 16 37 38 39 40 41 1 1 1 1 1 1 1 1 1 2 1 1 1 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 13 12 36 14 15 16 3 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 5.838 -1.9147 -3.2073 -1.3908 -4.202 -3.585 -2.1499 -0.8786 -2.2107 0.0169 -1.6653 1.056 2.4538 3.5304 4.8998 3.4095 -3.6834 -2.9592 -4.5183 -5.1074 -4.2084 -3.6212 -1.2901 0.0361 -0.6158 -2.6846 -2.8795 -1.2972 0.0845 0.2618 -2.2257 -0.6043 -1.8282 0.8405 0.9972 2.5923 4.9224 5.204 3.5929 2.4389 4.1495 6.7087 0.3 -1.164 -1.2193 0.2801 -0.1409 1.2384 1.3558 -2.0719 -1.7455 0.4246 2.7841 0.5144 0.6995 -0.0861 0.1619 -1.331 -2.2042 -1.0914 -0.274 -0.2227 1.9673 1.5062 -3.0789 -2.1976 -1.6935 -2.7312 -1.098 -1.8761 1.302 -0.4112 3.3493 2.8964 3.2565 1.3914 -0.3286 1.5905 1.0781 -0.6748 -1.0973 -1.8237 -2.077 0.4465 -0.4485 0.1423 -0.7147 0.2855 -0.3188 -0.5042 -0.0386 -0.5561 1.5425 0.8208 -0.0032 -0.2896 0.2357 0.0385 0.6121 -0.8037 -0.6282 -1.7776 0.7221 -0.9314 0.0279 -1.5682 -0.6999 0.0314 -1.5499 1.4677 2.1201 2.1327 1.4767 1.4865 0.749 0.2257 -0.9782 -0.9141 -0.9759 0.8473 1.2112 1.2495 -1.8572 -0.706 -0.4915 -0.0411 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03404D7900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 25.5653 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.372 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18201716271609958512 10680689 15 18341618131170342072 11315181 36 18202283611246972064 11615757 297 16128653076694250144 12236239 1 17603299341045713744 12500047 106 18341888576597183436 13024252 1 11314305053797690971 15163728 17 16735212814016602519 15196674 1 18341612568919064710 15375358 24 18272367573069867142 16945 1 17676753371418611081 17870717 6 18272381853698820838 187816 3 18333723633472345549 19489759 90 18410849950249701576 200 152 16845569820447767071 20279233 1 18202568380231385982 20510252 161 18272651195103172593 20645476 183 17603577535152726635 20645477 56 18410293575395740936 20645477 70 17631737050416710342 20871999 31 18410005520529048341 2297311 6 18342465850113868100 2306618 200 18131638889202155209 23402539 116 18340759390908789781 23557571 272 18342743988175543204 23559900 14 18270672173347976048 2748010 2 18194668496755319537 4175511 318 17967529052115728773 4214541 1 18411981321929230256 4921388 177 17022911189074325690 559249 180 18190451672020528146 573450 72 18189039946229297368 58051976 100 18333732433575505020 69090 78 18343297059107655951 9709674 26 18413111645467830094 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 323.4 9.45 2.15 0.97 13.54 0.41 0.21 0.15 -1.13 -1.93 -0.04 -0.21 -0.36 0.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 634.724 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 194.4 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2012.02.08 1 33 21 30 4 16 26 5 9 28 18 25 11 10 34 29 8 31 19 22 14 23 2 13 24 17 27 35 3 20 32 7 15 12 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.68 10 0.14 11 0.14 12 0.14 13 -0.29 14 -0.28 15 0.42 16 0.14 2 0.14 36 0.15 4 -0.28 42 0.4 6 0.14 7 -0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 1 donor 1 16 hydrophobe 3 2 8 9 hydrophobe 6 2 3 4 5 6 7 rings 16 0 0 0 1 0 1 0 1 1