57400966 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 17 9 8 8 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 2 3 3 4 4 5 6 6 6 6 7 7 8 8 9 9 10 10 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 13 7 12 11 32 11 7 8 21 22 11 23 9 10 13 24 14 25 16 17 15 15 26 27 18 28 19 29 20 30 20 31 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 7 3 6 11 23 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 -4.3108 2.4736 -0.6473 0.4077 -1.045 1.6297 0.1489 2.1483 2.0674 2.7138 -0.2367 -1.5006 2.552 3.1982 3.1176 -2.4963 -1.3738 -3.3653 -2.2428 -3.2385 1.7705 2.2506 -0.0496 1.646 2.7803 3.6377 3.4944 -2.6139 -0.62 -4.1379 -2.1355 0.1491 -2.9612 -3.0083 1.2143 4.0396 3.8444 1.6792 1.8709 0.3363 -0.7289 0.145 3.3366 0.2414 -1.9853 -1.1116 -2.1767 0.5596 -1.0675 -0.4307 -2.0579 -1.7395 1.8263 2.4469 1.4893 -0.5894 0.966 -1.2609 -3.1551 1.5763 -1.3235 -0.1678 -3.0723 4.9858 0.937 -1.3882 -0.9942 0.9455 -0.7877 -0.3818 -0.0154 0.0066 -0.8905 1.2674 -0.0216 -0.5438 -0.5269 1.631 0.7339 0.3799 -1.0095 0.8376 -0.5515 0.372 -1.4613 0.0979 0.996 -1.8819 1.9764 2.6129 1.0168 0.7448 -1.7467 1.5557 -0.927 0.9434 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036BDE8600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 51.6824 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.513 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 9509768036869845918 107951 10 16165292922562616186 11477941 20 9074265706499075962 12363563 72 18187358844036906795 12506688 2 18334855051779154345 12553582 1 18339078293132094678 12596599 1 18409738335177732939 12788726 201 18189347766055431560 13140716 1 18410572847080238827 13533116 47 18046635774794295859 14787075 74 17896311584209971232 14848160 33 18189327038855107771 15422964 175 18411699880832177663 16752209 62 17901662674846809893 17134986 127 10015593821458137130 19049666 15 17624687965021857494 19591789 44 17905601452300425580 20559304 39 18196100051845624983 20645477 70 17976534237389939167 21421861 104 18051143772130300779 21731516 1 18260269620469221474 22445834 79 18123758809804296951 2255824 54 17832150789571875749 23184049 29 18336823083356858836 23419403 2 12812788811664636212 23559900 14 18270129044800507303 23728640 28 17686603659119679723 3117164 225 18194148346515221595 31174 14 18118400880936477247 314173 41 18334583472734375203 58807428 26 17114657415734658160 598444 67 17766284171641707735 7097593 13 18268442385362358955 7364860 26 18052264191273628045 81228 2 18194954145744195508 9709674 26 17982433924510043998 9981440 41 16764162998030847464 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 388.58 6.36 4.57 1.26 5.22 3.97 -0.12 -6.39 -2.31 -1.37 0.12 -0.48 -0.49 0.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 819.754 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 218.4 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 69 96 65 20 5 47 90 25 53 44 81 54 99 52 66 97 87 14 93 62 2 79 46 91 72 76 36 48 59 41 98 88 39 35 28 45 37 84 102 27 70 21 15 32 50 43 34 24 42 89 31 86 80 60 55 9 61 100 22 30 23 78 95 58 64 29 18 82 57 8 7 49 4 63 19 94 85 73 6 101 68 10 12 67 3 56 92 38 74 40 17 83 11 75 51 16 33 13 26 71 77 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.18 10 -0.15 11 0.66 12 0.08 13 0.19 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.19 20 0.18 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.5 4 -0.65 5 -0.57 6 0.14 7 0.34 8 -0.14 9 -0.15 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 6 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 11 anion 6 12 16 17 18 19 20 rings 6 8 9 10 13 14 15 rings 20 1 0 1 0 0 0 0 1 1