44230364 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 16 16 8 7 7 7 7 7 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 4 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 20 20 21 21 21 24 24 25 26 26 26 27 27 27 20 22 22 24 13 14 9 10 15 18 19 19 21 42 22 25 23 11 13 28 12 14 29 12 30 31 32 33 34 35 36 37 16 17 18 38 19 39 20 40 41 23 43 44 25 26 27 45 46 47 48 49 50 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 9 4 11 13 28 3 1 10 4 12 14 29 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 -0.3518 -2.5158 -1.6888 0.1493 2.1261 4.0265 -2.6062 7.165 0.4115 -1.281 -0.327 -1.4456 -0.2715 -2.0187 0.7976 0.1663 2.0923 0.8674 2.7073 0.2211 4.7669 -1.8912 6.1042 -3.8599 -3.7344 -4.9223 -4.6873 1.466 -1.6068 -0.7108 0.3498 -1.2935 -2.4382 -0.1295 0.1374 -1.8035 -3.1004 -0.8349 2.6353 0.9668 -0.5899 4.3096 4.2466 4.8618 -4.5843 -5.2088 -5.8257 -5.6213 -4.2752 -4.9171 3.523 2.9033 -2.6748 -2.3562 1.3008 0.2945 2.0536 1.1406 -3.3464 -2.4813 -4.5803 -4.0083 -2.8197 -1.9268 -1.1571 -0.0421 -1.0445 1.1528 0.1953 2.3699 1.5139 2.7591 1.3041 1.9462 1.588 1.628 0.7643 -3.5812 -2.0099 -5.231 -5.179 -4.3386 -4.348 -3.5295 -1.8556 -0.8715 -2.0175 -0.0675 -1.8868 2.9047 2.1203 -0.4408 2.2801 1.8905 0.8522 2.5104 1.2604 1.3108 0.4977 -0.1661 -0.5152 1.5733 1.5094 -0.6194 -0.7562 0.2692 -0.8663 1.2555 0.4263 -0.9055 -0.1223 -1.0029 1.7018 0.327 -0.6643 -1.2044 -0.1699 -1.227 -0.2385 -1.7994 0.2566 -0.0185 0.8141 1.1062 -0.2197 2.0813 -0.9913 0.5939 -1.8377 0.67 -0.7437 -2.0376 -0.6905 2.5233 2.0245 0.5197 0.1839 -1.6168 0.2436 -2.3996 -2.4923 0.9102 0.843 -0.7686 2.7764 2.6632 1.5842 -1.1552 -1.9699 -0.4625 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A2E6DC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.915 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.747 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18264468737576091712 10119406 146 18129670699786846470 1100329 8 18265610068720602141 11115154 58 17483927722230905799 11578080 2 17917163762164328846 12156800 1 17906415013394433683 12788726 201 18048331229490762822 13140716 1 18264493896830340503 14114207 22 15358800237656815409 14150022 121 17982158226766312440 14363568 33 17764603018384430927 14725015 67 18117556452223100755 14787075 74 18130777949896637429 14863182 85 18046657562503674117 14866123 147 18336815464596689234 15338160 23 18196652011595726544 15475509 84 17610923543846725803 17138139 8 17984953099249888133 19591789 44 18049161060502000286 1979834 28 18048346404175099057 21202864 24 18409163320877298420 21304303 172 18125437759670375142 21344244 78 17546727518161321442 21796203 349 16971427360352471051 22224240 67 18342175540347666753 244849 19 17416990429457874244 255183 313 18408882936758769592 35225 105 18049404215384798809 392239 28 18272653450035200385 4403749 210 18334844005609676684 484985 159 16371275740490449386 484989 97 17974274728442631271 5912855 24 18115592698907537360 59755656 520 18412258416345124364 6287921 2 17767402384142893067 6376802 137 17702098282553953537 9981440 41 18410295783293287547 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 532.57 9.47 5.86 1.63 13.19 5.86 -0.38 -10.41 -5.21 -2.43 -0.15 -0.94 -0.4 -0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1112.302 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 304.9 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 50 14 110 53 29 90 79 95 106 97 111 118 59 123 89 84 67 22 103 93 100 88 47 108 8 9 107 48 51 127 23 92 112 102 70 25 78 21 5 11 32 99 15 91 63 42 57 62 125 68 77 87 2 122 117 56 80 33 52 30 121 74 120 34 35 76 44 20 72 73 98 101 12 75 38 3 81 85 54 124 13 17 119 43 71 31 69 49 18 104 46 55 6 115 39 4 40 36 58 82 65 64 83 96 41 24 10 116 113 28 27 26 114 109 7 126 105 66 94 37 61 86 60 16 45 19 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.29 10 0.37 13 0.28 14 0.28 15 0.1 16 -0.15 17 -0.15 18 0.17 19 0.41 2 -0.08 20 0.37 21 0.57 22 0.43 23 0.36 24 -0.14 25 0.05 26 0.18 27 0.18 3 -0.56 38 0.15 39 0.15 4 -0.84 42 0.4 5 -0.62 6 -0.87 7 -0.57 8 -0.56 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 3 acceptor 1 4 cation 1 5 acceptor 1 6 cation 1 6 donor 1 7 acceptor 1 8 acceptor 5 2 7 22 24 25 rings 6 5 15 16 17 18 19 rings 8 3 4 9 10 11 12 13 14 rings 27 2 0 2 0 0 0 0 1 2