60186890 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 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 16 9 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 2 5 5 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 21 23 23 24 24 25 25 26 26 28 28 29 29 30 30 31 31 32 32 33 34 34 34 35 35 36 36 37 37 37 38 39 39 40 3 4 8 24 38 21 55 22 27 37 13 14 15 18 22 17 20 48 22 31 54 13 14 15 16 41 42 43 44 45 46 17 19 18 21 47 20 23 25 49 50 26 51 28 29 27 52 27 53 30 56 32 57 33 34 35 36 33 58 59 60 61 62 38 63 39 64 65 66 67 40 40 68 69 2 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 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 18 9 17 21 47 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 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 3.2145 -5.4638 2.791 3.7699 -3.0532 -2.329 1.8919 1.9491 -1.735 -1.0965 -3.9839 0.539 2.0377 0.6286 -0.3188 0.1846 -1.0151 -2.0833 0.8433 0.0191 -2.2629 -2.6694 2.0352 4.3974 0.3446 2.3711 1.5392 4.1613 5.5678 5.0954 -4.998 6.5018 6.2657 4.8434 -4.7261 -6.2685 0.9981 -5.7244 -7.267 -6.9949 2.3164 2.762 0.7228 -0.1307 -0.0309 -0.1882 -3.0073 -1.8715 -2.7956 -1.3069 2.6978 -0.3494 3.2941 -4.2619 -3.1604 3.2495 5.7759 7.4128 7.0021 5.2127 3.7735 5.3426 -3.7543 -6.4935 1.4357 0.0263 0.905 -8.2562 -7.7721 1.5708 4.0414 2.6188 0.3321 -2.567 2.4931 -6.5343 1.2165 0.3057 -3.3313 0.865 -0.0601 0.2988 0.598 0.6924 -1.5686 -1.9765 -1.1274 -2.6888 -3.7915 -1.4024 1.3169 -2.9067 2.272 -5.0934 -4.204 -5.2803 3.5216 1.5759 4.075 1.3876 2.1292 3.3788 5.411 2.4785 0.8115 -7.5952 2.9933 1.3265 2.4172 0.8396 -0.5046 -0.0873 1.3504 0.4186 1.7755 -1.3711 -3.909 -0.5774 -1.5473 -2.0864 -5.8869 -4.3636 0.055 -2.7206 4.0663 0.6005 1.587 3.7997 6.2025 5.5684 5.503 2.9523 -0.0388 -8.5195 -7.471 -7.7217 0.8782 2.8183 -1.6359 -2.4044 -2.5444 -2.1463 3.2287 0.8571 -1.3498 -0.5515 1.3455 0.8188 0.8808 0.4889 0.6355 -0.9114 1.5234 0.4508 0.9822 1.5878 -0.113 0.1503 3.0788 1.0051 -0.835 -0.5261 -0.2491 -1.2409 -0.9476 0.0472 -0.2236 0.923 0.0403 0.6524 1.2255 1.5359 -0.7854 0.0392 -1.0193 -1.6124 -0.7876 -1.6136 1.546 0.4845 -1.7609 -1.1434 2.5459 1.4307 1.0527 1.1144 3.564 3.5939 -1.0899 -0.0012 -1.7931 1.4257 4.1828 -0.1857 -0.6533 0.8884 1.9049 0.8764 1.7102 2.5065 -0.8471 0.6778 -1.4109 -1.509 0.0647 -0.7885 -2.2574 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396610A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 104.9167 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.326 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10256941 240 18267027347851195180 10290309 65 18197236930110954144 10319688 77 16969984251414679202 10653451 467 18189611636662809310 10673678 19 18411695482869809235 10675989 125 18341899532695129272 11115154 58 17400364443150731421 11331351 85 16972534538469995774 11720765 8 17907291057694547695 11763715 3 16699772220794927051 12422481 6 17748827444929997436 13692114 37 18334851774914702581 14394314 77 17116074145759043922 14415360 78 17914905459501711249 15082195 135 18267305322683065611 15439362 3 18338515214814697701 16114785 44 18054219101303900029 16988056 13 17975410213718796692 19246450 95 18335689599313459544 19304144 158 18260257548202980037 19319366 153 18272926111764756885 20775438 99 18336256848418913111 21304303 282 18125990801018232862 21859007 373 18261956348832510132 23559900 14 18049997793535860889 24771293 8 17908984305934314314 25019877 29 18335702797325921693 25025965 108 16193161218207327998 376196 1 18333167267102604249 4015057 19 17904504912478814963 4017518 198 18411427202887636062 4366758 6 18342448253975819312 45266715 3 18272658922308351596 46194498 28 18116996581845360343 5080951 261 17487620959912574542 508180 173 17322117719761450049 6004065 56 18122904235946105150 6371380 46 18341343236637566716 6695519 79 18197802057491586291 9981440 41 18337115665119049515 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 770.49 14.89 9.86 2.22 9.41 19.5 0.59 -29.62 -3.16 -7.03 -3.61 1.4 -0.31 5.89 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1679.168 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 425.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 110 156 112 164 169 139 122 130 107 102 105 22 149 152 163 98 46 157 30 3 28 117 129 119 72 162 167 24 137 89 43 116 127 20 81 78 68 2 76 118 151 55 148 132 51 29 53 159 128 93 101 114 62 142 41 47 14 115 144 124 84 100 99 8 155 79 59 23 25 32 88 63 121 92 70 69 45 85 74 91 166 126 95 58 40 83 140 39 97 44 108 145 96 52 42 57 103 153 49 131 87 168 165 50 37 16 75 5 48 7 90 19 38 147 15 158 66 138 34 111 71 154 77 123 141 134 109 9 4 11 150 73 82 13 60 31 64 160 113 12 17 86 161 35 136 33 104 80 143 133 6 65 26 106 67 146 135 27 61 54 125 94 21 36 120 18 10 56 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 53 1 1.45 10 0.03 11 -0.55 12 0.16 13 0.31 14 0.31 15 0.3 16 -0.16 17 -0.33 18 0.48 2 -0.19 20 -0.15 21 0.28 22 0.69 23 -0.15 24 -0.01 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.65 30 -0.14 31 0.12 32 -0.15 33 -0.15 34 0.14 35 -0.15 36 -0.15 37 0.28 38 0.19 39 -0.15 4 -0.65 40 -0.15 48 0.27 5 -0.68 51 0.15 52 0.15 53 0.15 54 0.37 55 0.4 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 63 0.15 64 0.15 68 0.15 69 0.15 7 -0.36 8 -0.75 9 -0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 15 1 10 cation 1 10 donor 1 11 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 4 8 12 13 14 rings 5 10 16 17 19 20 rings 6 19 20 23 25 26 27 rings 6 24 28 29 30 32 33 rings 6 31 35 36 38 39 40 rings 6 9 12 15 16 17 18 rings 40 1 1 0 0 0 0 0 1 2