68718 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 16 16 8 8 8 8 8 8 7 7 7 7 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 2 2 3 4 5 5 6 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 16 16 17 17 17 18 19 20 20 20 21 21 23 23 24 24 25 25 26 27 27 28 29 29 29 13 17 7 8 12 29 15 19 22 43 22 13 15 16 14 19 32 21 39 40 26 46 14 30 15 31 18 22 18 33 34 20 21 35 36 37 23 38 24 25 26 41 27 42 28 28 44 45 47 48 49 1 1 2 2 1 1 2 2 1 1 2 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 2 1 2 1 1 1 1 1 1 13 1 9 14 30 1 1 14 10 13 15 31 1 1 21 11 19 23 38 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 47 48 49 -0.8918 2.8427 -3.3169 0.6758 -4.1318 -5.8665 3.3114 1.6014 -2.9807 -0.3487 2.7585 4.131 -2.1113 -1.6717 -2.8196 -3.6518 -2.1577 -3.3368 0.7332 -4.0862 2.0088 -4.6914 2.8147 3.0919 3.255 3.8343 3.9972 4.2868 2.7202 -2.6638 -1.8815 -0.1915 -2.5274 -1.6425 -4.968 -3.4331 -4.4292 1.7304 2.1955 3.5871 2.7482 3.044 -4.7923 4.3502 4.865 5.0209 3.6869 2.4091 1.9671 0.1377 3.1157 -1.8084 -3.7173 1.4971 0.6165 4.1914 2.4279 -0.5679 -2.0095 -3.7057 1.9941 -1.1164 -2.1488 -1.5586 0.6056 1.3214 1.4981 -2.8204 2.7833 -2.4654 0.892 -1.4301 -0.2171 -1.7217 0.7361 -0.7688 0.4601 3.7793 -1.5521 -3.1854 -1.2815 1.0021 2.2787 2.9012 3.644 2.8155 -2.0773 -4.3503 -3.5066 -0.0104 -2.6742 1.7073 -0.9836 1.1957 2.4069 4.1955 2.9896 4.5705 1.6212 -0.8865 -1.835 0.6857 -1.7955 -0.5932 -1.7402 -1.1822 0.1422 -0.5017 -1.1291 -0.6672 1.1672 0.1059 -0.7618 0.2703 2.1931 1.239 -0.1542 1.4969 -0.9102 -0.7293 -0.1534 -0.758 1.1253 -0.0607 1.8225 1.2297 0.7594 2.0081 0.398 -1.1948 3.1736 2.3255 0.8611 1.3192 2.5365 -1.8982 -1.6837 -1.6892 -1.768 1.6019 -2.4896 2.8268 1.783 -0.357 1.0488 1.4451 0.7466 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00010C6E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.1851 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.381 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 17917989507686130810 10708813 3 18264210390624067516 11370993 70 18268146633545396272 11513181 2 17343508803866995070 12166972 35 18342452591228072042 12633257 1 18040705966355484346 12788726 201 17910109453673188918 12978246 48 18339082695526119344 13122387 1 18266465295620142232 13583140 156 17821734896973476891 13590594 115 17689443685186697258 14117953 113 18338509725767365942 14251764 38 18409169904877429897 14790565 3 17487621811006683105 17974551 9 15723006832943621766 20567600 299 18341895173498762488 20715895 44 18337379436419952525 21033648 29 15430299352532867613 21315763 76 18337094671408667981 21458453 9 8644525705993521428 21860390 5 18271531888393064406 21864079 5 18339369668303866966 22393880 68 18196098956877326340 22749437 52 18341896324475657498 22907989 373 17979921832108429435 23227448 37 18408319991211260871 23559900 14 18272936011933639294 245318 6 17970074550182966260 474 4 18409450258530293674 5081480 168 17555494710527949254 513202 73 17682940113275317474 6034566 193 18045239363980839837 6328613 192 18410294744765841170 9981440 41 18270111448304048778 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 549.37 10.44 4.9 1.83 5.96 1.36 -0.23 5.25 0.85 -4.42 1.38 0.32 0.69 -1.88 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1141.224 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 314.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 47 102 54 108 24 6 33 59 75 100 77 73 21 87 18 8 99 113 34 76 106 57 91 107 95 104 82 37 46 93 101 10 116 48 88 70 44 15 80 110 79 38 105 66 64 32 98 89 92 90 43 12 68 28 109 41 78 69 56 2 60 111 114 96 74 84 42 9 39 61 115 50 19 51 72 71 23 63 5 36 103 86 45 55 67 58 81 30 97 62 40 11 22 31 65 35 53 26 94 29 85 25 117 7 13 17 52 14 27 83 4 112 49 3 16 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.45 10 -0.65 11 -0.99 12 -0.76 13 0.44 14 0.28 15 0.58 16 0.12 17 0.37 18 -0.28 19 0.57 2 1.33 20 0.14 21 0.47 22 0.71 23 -0.14 24 -0.15 25 -0.15 26 0.2 27 -0.15 28 -0.15 29 0.11 3 -0.57 32 0.37 39 0.36 4 -0.57 40 0.36 41 0.15 42 0.15 43 0.5 44 0.15 45 0.15 46 0.42 5 -0.65 6 -0.57 7 -0.65 8 -0.65 9 -0.39 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 10 donor 1 11 cation 1 11 donor 1 12 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 5 6 22 anion 4 9 13 14 15 rings 6 1 9 13 16 17 18 rings 6 23 24 25 26 27 28 rings 29 3 3 0 0 0 0 0 1 2