69252090 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 9 9 9 8 7 7 7 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 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 12 12 13 13 14 14 15 15 15 16 17 18 19 20 22 22 23 23 24 24 25 18 19 21 11 11 12 29 8 30 31 17 20 9 11 26 10 27 28 13 14 16 20 19 32 18 33 16 17 22 34 23 21 21 35 24 36 25 37 25 38 39 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 8 6 11 9 26 2 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 -1.2146 -3.8176 -2.2462 -0.566 -0.1722 -2.6802 3.1083 -2.3292 -3.3593 -3.0608 -0.9355 1.1285 -3.5872 -2.2591 3.0623 1.7528 3.7117 -1.9841 -3.3119 1.844 -2.5105 3.7221 5.0126 5.0231 5.669 -2.3012 -4.3652 -3.406 -0.6148 -3.61 -2.0408 -4.2112 -1.8461 1.222 1.4645 3.2257 5.5404 5.5298 6.6842 -2.0625 -2.7727 -3.7562 3.2434 1.4123 3.968 1.3543 2.5469 1.7663 0.2872 2.4536 1.0301 -0.577 -0.2147 -0.3842 -0.0165 0.3382 -1.5806 -1.9429 1.6772 -2.4447 -1.4393 -0.027 -1.7834 -1.076 2.1612 1.9079 2.1655 0.8598 4.0748 4.4549 -0.198 0.4452 -0.5535 2.5002 -1.9995 0.5113 -2.5993 -1.3375 2.2716 -1.6204 0.3896 0.7856 -0.6364 -0.7575 1.0233 -0.7065 0.1252 0.1961 -0.0796 -0.3195 -0.7638 1.2216 -0.6449 -0.9827 0.3779 1.2869 -0.6986 0.6674 0.3269 -1.2974 0.7129 -0.942 0.0643 -1.7327 -0.2927 1.148 -1.3675 -1.1615 -1.3848 -1.5686 1.9797 -1.7669 1.2559 -2.0867 1.4981 -1.4483 0.348 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0420B3FA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.3009 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.627 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10764073 3 17752237035452599139 107951 10 17460613415460315761 11370993 144 17631183999882572016 11552529 35 17632294618000506262 12363563 72 18265902525812422967 12422481 6 18128564668151295611 12553582 1 18120673575712978703 12633257 1 17988097624515544000 12990986 174 18337393845829794610 13402501 40 18271528602241675655 14081887 123 18339918230195753816 14251740 79 18187921746808451935 14659021 117 18336817693051602818 14866123 147 18411421696686522315 15927050 60 17981038610369976861 16752209 62 18041273283863325865 167882 2 17179675962618657453 21133410 52 16759149607581927158 21133410 58 17690829482281994535 23559900 14 18411410731081705664 23728640 28 18334584499373821481 3027735 51 18335981965609996003 3411729 13 17323808760271806593 4015057 19 18058993034848165721 469060 322 17053261120310594132 508706 21 18411704261899656710 5364581 5 18340194302616076024 56633871 153 18195821871610744251 574716 61 16588891060490520606 59755656 520 18192423066236190757 602551 16 18334857178468421800 613672 6 18049427434015222539 9709674 26 18411135870185370992 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 471.85 10.18 3.98 1.34 12.4 0.45 0.24 -4.24 -1.31 -5.21 -0.23 -0.25 -0.6 1.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1034.722 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 254.9 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 73 64 42 62 22 47 32 70 57 25 66 48 50 49 45 72 31 67 5 65 69 29 2 28 51 55 44 58 18 41 36 37 71 56 68 53 12 23 4 24 63 52 60 11 13 61 17 43 46 27 9 33 19 7 6 21 40 39 26 14 15 3 38 54 20 34 35 8 30 16 10 59 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.19 10 -0.14 11 0.57 12 0.12 13 -0.15 14 -0.15 16 -0.15 17 0.31 18 0.19 19 0.19 2 -0.19 20 0.16 21 0.19 22 -0.15 23 -0.15 24 -0.15 25 -0.15 29 0.37 3 -0.19 30 0.36 31 0.36 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 5 -0.55 6 -0.99 7 -0.62 8 0.33 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 1 7 acceptor 6 10 13 14 18 19 21 rings 6 15 17 22 23 24 25 rings 6 7 12 15 16 17 20 rings 25 1 1 0 0 0 0 0 1 5