60291667 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 47 48 49 17 8 8 8 7 7 7 7 6 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 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 15 16 16 17 17 18 18 20 20 21 21 22 22 23 23 24 25 27 27 27 28 28 28 15 9 12 25 27 26 28 10 11 14 14 17 14 19 19 42 43 10 13 29 30 31 12 32 33 34 35 15 16 20 21 36 18 22 19 23 24 37 24 38 25 39 26 40 41 26 44 45 46 47 48 49 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 9 2 10 13 29 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 43 44 45 46 47 48 49 3.5514 3.9023 -4.4691 -6.1703 1.1138 -0.7169 -1.0004 -3.1402 3.3663 1.9974 1.6869 3.0616 4.3478 -0.2673 4.4906 5.121 -2.0437 -2.915 -2.3242 5.4065 6.0371 -2.5981 -4.3007 6.1798 -3.9752 -4.8276 -4.8364 -6.6775 3.2611 2.0985 1.5886 1.0607 1.7726 3.5406 2.9887 5.0215 5.5296 6.6367 -1.9455 -4.991 6.8923 -3.9421 -2.6551 -5.2166 -5.6251 -3.9659 -7.7599 -6.2366 -6.4748 2.196 -1.8869 2.846 0.675 -1.5267 -0.0802 -2.4647 -3.3991 -0.5693 -0.4591 -2.8759 -2.8672 0.4394 -1.3508 1.7079 0.0738 0.0961 -0.9923 -2.2525 2.6108 0.9768 1.3733 -0.796 2.2454 1.5768 0.4911 3.3593 0.8527 -0.43 -0.568 0.5393 -3.5991 -3.1976 -3.8435 -2.6704 -0.901 3.6033 0.6938 2.2355 -1.6262 2.9487 -3.335 -4.2889 4.3756 2.7474 3.3963 0.993 1.7396 -0.0331 -1.8827 -0.3322 -0.047 0.2871 -0.3175 -0.2312 -0.0307 0.2602 -0.5123 0.1742 -0.2808 -0.9392 0.0429 -0.1873 -0.5193 1.1447 -0.1047 0.0646 0.0929 0.0204 1.6844 -0.1381 0.1958 1.1223 -0.0084 0.1588 -1.326 1.6089 -1.5947 1.2621 -0.0197 -0.8158 0.7642 -0.8141 -2.0157 1.6142 -0.4057 2.5447 -0.2673 0.3181 1.5432 0.8746 0.2447 -1.1909 -1.775 -1.9887 1.5442 2.0748 2.2193 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0397FA5300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 121.6708 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.708 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18259989296596591433 10939801 23 18116436032663704356 12107183 9 18262222332452749186 12403259 118 18263356048983363226 12403259 415 18265618684899296607 12422481 6 17967807228716286044 12633257 1 16950558939527319308 12925494 130 18411416181363633841 14294032 229 17985833859124010054 15840311 113 18198356057229339401 17844677 252 18266750077900583629 17980427 23 18188488111276977806 18608769 82 18340768256190858627 19246450 95 17536556692465815984 1979834 28 18408047303700701764 20691028 202 18199192789593710129 20715895 44 18337665296458409384 21033648 144 18342454829290940975 21033648 29 18189053110451966597 21133410 127 18114748226185134068 21307412 95 9511456711485985201 21315764 268 18261955133313930951 21792934 111 18187651250591576213 21859007 373 17533200973733859317 22149856 69 18268171828567139619 23559900 14 18199188382624909198 245318 6 17316779972902549460 2838139 119 18341040857231989350 34797466 226 17846504694918590103 3680242 22 18334294266969460896 4093350 32 17060069111567771237 4144715 1 18261115192752149562 44249763 50 17488167378694726154 465052 167 11602814688765206712 474144 1 17532670124677660628 5104073 3 18262239906899501859 6371009 1 18264477567417221324 7064713 232 18335699485911456284 7808743 9 18410849992735164091 960060 61 12175625096729206232 9981440 41 18335984258927639554 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 540.56 16.68 3.91 1.19 1 0.6 0.05 -12.95 5.39 0.55 -1.08 -0.9 -0.69 1.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1170.415 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 298.4 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 70 50 99 102 25 22 91 54 79 41 93 100 78 75 35 53 24 98 16 69 36 56 23 96 51 64 2 18 58 88 101 57 87 38 62 45 59 6 80 92 84 89 26 7 76 82 103 32 34 86 65 17 83 52 15 72 10 85 5 4 77 67 30 44 90 55 20 104 9 66 8 11 28 13 97 73 71 81 39 49 12 42 21 60 19 48 43 27 63 3 46 74 95 14 33 40 61 37 31 68 29 47 94 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.18 10 0.37 11 0.37 12 0.28 13 -0.14 14 0.72 15 0.18 16 -0.15 17 0.31 19 0.41 2 -0.56 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 0.08 27 0.28 28 0.28 3 -0.36 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.4 43 0.4 5 -0.84 6 -0.62 7 -0.62 8 -0.9 9 0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 8 donor 4 5 6 7 14 cation 6 13 15 16 20 21 24 rings 6 17 18 22 23 25 26 rings 6 2 5 9 10 11 12 rings 6 6 7 14 17 18 19 rings 28 1 0 1 0 0 0 0 1 3