55898363 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 50 51 52 8 8 8 7 7 7 6 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 1 1 1 1 1 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 10 11 11 11 13 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 19 20 21 21 22 23 23 24 24 25 25 26 27 27 27 16 21 12 22 27 7 8 9 12 13 19 9 10 12 28 29 10 14 11 15 17 30 31 16 32 33 18 34 20 35 36 37 38 39 40 20 41 42 43 44 45 22 23 24 25 46 26 47 26 48 49 50 51 52 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 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 50 51 52 -3.0631 1.0678 -3.0334 2.1943 -0.5369 2.6635 1.4185 3.5522 1.7091 3.8206 0.2714 0.6485 -1.0698 4.5389 5.1463 -1.9916 -0.0829 5.8528 -1.3333 6.1533 -3.5977 -3.5816 -4.1608 -4.1287 -4.708 -4.6919 -3.0575 0.7677 2.0845 -0.3329 -0.0215 -0.2507 -1.6162 4.3135 5.3901 -1.4385 -2.4045 0.4524 -1.1564 0.1719 6.6547 -2.3958 -1.0179 -1.1827 7.1842 -4.1875 -4.1507 -5.1478 -5.1181 -2.5813 -2.4652 -4.0821 -1.4771 -1.6531 -0.2607 -0.0787 -2.4926 2.0466 -1.2566 -0.035 1.1882 1.302 1.5035 -1.8105 -2.7166 -1.0203 1.6977 -1.5898 2.8948 -0.6089 -3.0541 0.7254 -0.2276 0.3788 0.4381 1.6509 1.7103 2.3167 0.4285 -0.9657 -2.0407 0.7754 1.4477 -2.8317 -3.6676 -2.0582 2.7319 -0.6467 -1.8136 3.6777 3.0778 2.9857 -1.3424 -2.8493 -2.6627 -4.1383 1.0147 -0.0249 2.1831 2.2282 3.3074 -0.226 1.3492 0.6042 0.7323 -1.5585 -1.7713 0.4639 -0.1113 0.0134 0.7812 0.2786 0.2952 -0.0012 0.4252 -0.4085 1.2307 0.3304 -0.2466 1.6599 -0.1092 0.0835 -1.1954 -0.2 0.5552 -0.7008 1.6439 -0.8682 1.4766 0.2206 -3.0199 1.6069 1.1536 -0.1255 1.4798 1.9466 1.2189 0.5466 -0.4678 1.726 2.65 0.4385 0.0008 -1.1705 0.1123 -1.0656 -2.1663 -1.196 -0.3877 2.6265 -1.8128 2.3239 0.0915 -3.7575 -2.9832 -3.3647 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 0354F0FB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.346 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.708 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 105312 117 18202569500975556246 10675989 125 16745626137819377437 11014199 57 17613162183870124754 11370993 144 18114464470057509187 12596602 18 13623827036832683495 12633257 1 18187638077098146097 12788726 201 18058732377714784400 13402501 40 18335423443831062929 13583140 156 16877931746198822937 13782708 43 12035991484095349896 14790565 3 18411705365859238800 15183329 4 18409164407672562882 15484559 13 15817618425250285804 1601671 61 18411703179915550912 20775438 99 16404173304598540495 21033648 29 17749935722153482228 21279426 13 18337115562361801606 21304303 282 14907361658255370579 23402539 116 18201999924040285328 3459 83 18059294241278661166 350125 39 18339646766999118579 444769 64 18342740685509040870 474 4 18341610357332407299 550186 7 16154256196599144084 6328613 192 18336835285965965564 7226269 152 18060421309353233576 7288768 16 18260839150908561865 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 523.1 12.23 3.18 1.67 9.97 0.87 0.95 -6.04 -0.73 -1.31 -0.03 -2.67 0.33 -0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1111.869 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 294 Conformer RMSD 7 2012.01.18 1.2 Diverse Conformer ID List 6 2012.02.08 1 97 141 122 34 35 112 45 13 53 109 68 80 106 103 47 22 134 62 94 18 137 39 58 133 49 104 87 115 126 29 42 56 77 38 21 101 110 73 55 25 72 51 65 3 41 132 32 5 93 44 90 99 117 52 96 108 121 48 138 14 136 31 107 19 140 102 125 78 116 63 95 57 70 9 24 105 67 28 60 54 36 17 120 127 118 6 82 30 84 50 40 79 85 33 92 142 113 7 88 16 4 76 129 130 23 89 98 81 8 43 10 111 83 75 64 11 124 15 119 59 114 61 139 69 12 100 86 144 66 128 91 26 27 37 143 71 20 74 2 135 46 131 123 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.36 10 0.23 11 0.18 12 0.57 13 0.3 14 -0.15 15 -0.15 16 0.28 18 -0.15 19 0.3 2 -0.57 20 -0.15 21 0.08 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.28 3 -0.36 34 0.15 35 0.15 4 0.05 41 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.66 6 -0.57 7 0.32 8 -0.15 9 0.01 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 3 4 6 9 cation 5 4 6 8 9 10 rings 6 21 22 23 24 25 26 rings 6 8 10 14 15 18 20 rings 27 0 0 0 0 0 0 0 1 2