60579525 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 16 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 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 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 17 18 19 20 21 22 22 23 23 24 24 25 26 26 28 28 28 29 29 29 20 21 18 25 28 27 29 8 14 15 16 17 18 19 21 9 10 30 12 31 32 11 33 34 13 35 38 13 36 37 39 40 16 41 42 43 44 45 46 47 48 49 50 19 20 51 22 23 24 25 52 26 53 27 27 54 55 56 57 58 59 60 1 1 2 1 1 1 1 1 1 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 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 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 53 54 55 56 57 58 59 60 -1.6356 1.1048 -3.0073 -5.4071 2.742 2.5809 -0.5841 3.0871 4.5617 2.7922 3.2118 4.9798 4.6768 2.5584 1.5334 2.7297 3.8014 1.3249 0.1628 -0.2536 -1.5583 -2.549 -2.3022 -3.7534 -3.2596 -4.7109 -4.464 -1.7523 -6.6103 2.4653 5.196 4.7762 1.7243 3.326 2.5802 6.0514 4.4524 3.0477 4.9246 5.3152 3.2967 1.5855 1.1863 1.7106 0.6942 3.7312 2.0354 4.5036 3.5748 4.2448 0.1711 -1.349 -4.0184 -5.6254 -1.7216 -0.9138 -1.6597 -7.2446 -7.1662 -6.4193 -2.7575 -4.4476 2.4022 2.2592 0.4925 -2.9713 -2.005 1.7604 1.7487 2.9229 4.2607 3.0881 4.2498 -0.5538 0.641 -1.9282 -3.3985 -3.554 -3.0643 -3.6034 -1.7563 -0.7184 0.3557 -0.7901 1.3583 0.2123 1.2866 2.4003 2.11 1.9123 1.5389 0.9685 3.0301 2.791 4.483 3.0708 3.2406 5.0639 5.1974 4.1741 -0.4754 -0.456 -0.3243 1.2209 1.0676 -2.0145 -2.0917 -3.7972 -4.1757 -2.5401 -4.4258 0.3711 -1.6114 0.0885 3.3008 2.4717 1.5443 2.9716 1.2157 2.139 -1.7741 1.5622 1.626 0.2307 -0.8878 0.4655 0.4643 -0.248 0.1696 -1.2023 -0.5959 0.7739 -0.1682 0.1174 -1.6977 -0.5125 1.1574 0.7453 -0.013 -1.2121 -0.3825 -0.2219 0.6331 -0.9219 0.788 -0.7668 0.0881 2.3038 -0.5206 0.647 -0.7023 0.9067 -1.4232 -2.1531 0.2732 1.0026 1.7236 -1.3233 0.3232 -1.0571 0.9221 0.615 -2.0808 -2.61 -1.1344 -0.9547 -1.3383 0.4199 1.8918 1.6687 -1.7705 1.1514 -1.5809 -1.3368 2.9261 1.6024 2.981 -0.2873 -0.2191 -1.5988 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039C5EC500000009 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 88.0168 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.602 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 17840853394019716397 10673678 19 18340487773530999757 10675989 125 18412547574401922265 10937287 8 18337674234084541582 12107183 9 18117539925399922992 12166972 35 18053656984885552131 12788726 201 17834949055070046174 13583140 156 17898024438674536251 13590594 115 17904485108621749402 13617811 41 18123172766292124013 13965767 371 17967803985989103508 14251764 75 18342185483376064777 15463212 79 18192987338585539769 16112460 7 18336537326999491096 19319366 153 18339073916898497783 20511986 3 18131338726797086773 21716022 299 14402948501279675991 23559900 14 17703237217069354981 245318 6 18261684756290380220 469060 322 17902251223068969155 474 4 18265337201259428363 5048184 11 18339363079597168740 550186 7 17549563133370058700 5895379 119 17629773262013531410 6523845 18 17904243439016510740 67856867 119 18337951169871599095 7288768 16 18042120032413170810 9849439 229 18262243351136433317 9981440 41 18191868035800913042 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 568.1 11.42 6.75 1.53 5.41 2.56 0.24 -15.04 -0.53 -5.99 1.18 0.27 0.08 -2.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1175.066 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 330.3 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 9 26 114 113 68 157 99 40 45 102 38 71 150 29 163 64 91 177 31 56 105 61 148 165 60 93 6 81 137 111 18 118 12 97 186 19 67 184 82 33 77 141 13 98 169 173 138 122 86 92 133 59 175 1 36 107 159 190 96 154 193 50 27 152 191 119 183 2 170 90 80 167 58 158 78 49 146 17 15 125 51 144 147 47 117 174 181 135 120 66 176 172 85 43 53 112 149 126 39 103 160 155 8 41 101 32 73 164 129 134 131 115 88 84 76 94 14 145 4 95 192 10 161 11 65 21 34 189 142 106 37 35 63 104 130 87 151 54 20 187 3 171 28 182 108 79 72 143 89 52 22 7 55 188 139 162 23 25 128 24 136 124 116 69 48 109 132 168 185 83 70 156 180 166 5 74 110 127 75 121 123 178 46 16 57 44 30 153 140 100 179 42 62 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 28 1 -0.08 14 0.27 15 0.27 16 0.3 17 0.3 18 0.72 19 0.14 2 -0.57 20 -0.11 21 0.33 22 0.05 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 0.08 28 0.28 29 0.28 3 -0.36 4 -0.36 5 -0.81 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.66 7 -0.57 8 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 acceptor 5 1 7 19 20 21 rings 6 22 23 24 25 26 27 rings 6 8 9 10 11 12 13 rings 29 0 0 0 0 0 0 0 1 1