67923067 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 53 54 8 8 8 8 7 7 7 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 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 18 19 22 22 22 22 23 23 24 24 25 25 26 27 28 28 29 29 30 30 31 13 15 12 38 14 39 16 41 13 17 18 18 19 17 21 21 23 46 20 21 20 48 49 26 27 50 13 14 32 33 15 34 16 35 36 37 19 40 20 23 24 42 43 44 45 25 27 26 28 29 47 30 51 31 52 31 53 54 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 2 1 1 12 2 13 14 32 3 1 13 1 5 12 33 1 1 14 3 12 15 34 3 1 15 1 14 16 35 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 53 54 2.286 3.5918 0.573 0.111 3.493 4.5373 1.2486 -0.7514 1.1451 3.0588 -4.5318 2.8425 3.2896 1.3835 1.3421 -0.012 2.5463 4.6718 3.2138 2.4634 0.6272 -3.0162 -1.5566 -3.615 -3.8175 -4.3938 -4.0638 -3.5652 -4.7316 -3.8979 -4.4721 2.9935 4.2494 1.0335 1.7243 -0.7546 -0.365 4.524 0.6714 5.5894 -0.7687 -3.6083 -3.0978 -1.1931 -1.4989 -1.1345 -4.0923 4.0424 2.4921 -4.9219 -3.1162 -5.1783 -3.7033 -4.7217 2.0119 3.5934 1.6245 2.9536 0.2319 -1.7027 -0.5838 -1.7421 -3.0177 -4.3561 -0.9582 2.3967 1.724 2.7325 2.9448 2.7318 -0.7419 -0.3943 -1.9338 -3.1022 -1.782 -2.5593 -2.9178 -1.6615 -0.2565 0.1597 -2.0638 0.7041 1.4938 2.0423 2.4288 1.7613 2.1043 3.6186 3.942 3.4258 1.705 3.3373 1.4997 0.1525 2.8139 -3.4811 -2.0758 -3.5616 -3.4931 -0.8265 -3.0361 -4.422 -5.1904 -0.9615 0.4224 1.7958 2.7878 3.4738 1.0913 -1.408 -1.3379 2.5888 -0.0517 -0.4208 0.3924 0.758 0.2451 -0.2766 -1.8195 -1.2071 0.0969 -0.9665 0.5409 1.1931 0.0915 -0.3591 -0.1412 -0.0553 0.4473 1.131 0.8555 0.0757 0.1742 -1.0279 -1.1611 1.1737 -1.2815 0.934 -0.2754 -2.0863 0.4659 -1.5051 0.7941 0.788 1.0603 -1.5139 -2.2971 -0.5276 2.979 1.191 2.1124 1.6652 -0.0772 0.9601 -1.6328 -0.5011 -0.2086 -2.7517 2.1217 -2.2228 1.7005 -0.4406 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040C6C7B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.2882 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 96.657 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 14437242024659327291 10815517 723 17621889686391216042 11136131 41 18188479281731188472 11513181 2 17269194952271747829 11578080 2 13553771671398021574 12422481 6 18043510898144233888 13533116 47 18341044212155270751 13615921 28 18059563660361397013 14114211 80 17329464003448614571 14117953 113 17331396468128055221 14251764 38 18262799686940061863 14395042 70 15473449515468495289 14466204 15 18336539499878520322 14790565 3 18118977021209400508 15064981 194 18409739469755499895 15081414 286 18265064539339116846 15210252 30 18188777145765225054 1601671 61 18408605834132768582 20567600 299 18342453755195708202 20764821 26 18409174337125313425 21585483 110 17613431139661239693 21860390 5 18341614780827456630 221357 26 18341046406630760163 22749437 52 18262513827165784221 23536364 44 18125472866833325164 23559900 14 18412254047556165531 350125 39 18335431188100027507 463206 1 18342179921208975809 46939830 39 17677347008892173638 5081480 168 17269793168070411095 508706 21 18114454630783098469 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 579.62 10.38 5.26 1.46 5.23 0.61 0.18 0.14 -3.28 -3.13 0.37 0.93 -0.95 -0.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1277.859 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 308.4 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 26 76 124 56 141 149 34 109 21 164 180 15 137 11 73 163 169 121 40 61 138 50 98 30 82 10 64 179 155 176 24 38 102 47 147 8 134 153 104 75 125 143 69 120 17 178 74 167 32 118 154 79 2 171 92 165 117 65 159 162 46 110 170 158 48 18 3 105 16 168 85 95 72 39 173 160 55 135 31 131 53 103 123 166 172 107 144 58 122 12 68 142 157 174 87 156 115 14 97 128 83 80 70 111 145 136 27 60 90 43 119 106 88 100 91 41 62 7 20 44 33 133 19 99 23 148 150 108 126 146 49 36 177 78 5 140 129 63 51 96 132 77 86 6 13 67 66 113 42 52 130 37 94 114 29 112 84 22 71 57 139 161 45 152 25 175 35 151 89 116 93 59 127 101 9 28 4 54 81 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 43 1 -0.56 10 -0.9 11 0.03 12 0.28 13 0.54 14 0.28 15 0.28 16 0.28 17 0.11 18 0.04 19 0.23 2 -0.68 20 0.41 21 0.72 22 0.18 23 0.37 24 -0.18 26 -0.15 27 -0.3 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 38 0.4 39 0.4 4 -0.68 40 0.15 41 0.4 46 0.4 47 0.15 48 0.4 49 0.4 5 0.05 50 0.27 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.57 7 -0.57 8 -0.87 9 -0.62 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 19 1 1 acceptor 1 10 cation 1 10 donor 1 11 cation 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 8 donor 3 5 6 18 cation 4 7 8 9 21 cation 5 1 12 13 14 15 rings 5 11 24 25 26 27 rings 5 5 6 17 18 19 rings 6 25 26 28 29 30 31 rings 6 7 9 17 19 20 21 rings 31 4 2 2 0 0 0 0 1 9