59374108 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 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 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 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 15 15 17 17 18 18 19 20 20 21 21 22 22 23 23 24 25 26 27 27 28 28 29 29 30 8 9 14 16 20 10 11 14 16 19 23 26 50 26 29 10 12 32 11 13 31 33 34 35 36 38 40 41 37 39 42 15 16 17 18 43 19 44 45 21 22 24 46 25 47 24 25 48 49 27 28 51 30 52 30 53 54 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 8 1 10 12 32 1 1 9 1 13 11 31 2 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 4.3428 4.0901 0.922 4.1684 0.62 -4.6494 -5.3088 4.6042 3.3224 5.1149 3.7765 5.6362 3.0576 3.7595 2.8619 1.4831 3.3891 2.5333 1.1691 -0.4562 -1.1591 -1.1458 -3.2414 -2.5516 -2.5385 -5.5961 -6.7747 -7.7192 -6.2507 -7.4599 2.4059 3.6749 5.2927 6.0605 4.6701 2.9918 3.9663 6.5617 2.7459 5.8725 5.2632 2.2748 4.464 2.9218 0.4591 -0.6278 -0.6027 -3.0865 -3.0171 -5.0627 -6.9706 -8.6554 -6 -8.1815 -3.0701 1.3707 0.7448 -0.3059 2.4044 0.4973 -0.6247 -2.5778 -2.3033 -1.1396 -0.8495 -3.4925 -2.9395 0.9185 1.7565 1.6535 2.6902 3.4811 3.301 0.6841 1.4858 -0.1792 0.5607 1.4241 -0.2407 -0.2597 -0.584 -1.3309 -1.3499 -1.7252 -2.3552 -2.6236 -0.7351 -1.0953 -0.7896 -0.2546 -2.9533 -3.5144 -3.9824 -3.1717 -4.5218 -2.403 2.8093 4.2152 3.8928 2.1595 -0.8114 2.0541 -0.9495 1.1177 -0.2745 -1.6056 -1.6324 -2.3079 0.3898 -1.7382 -0.7861 -0.1123 0.794 -0.9794 1.0075 -0.9314 1.0427 -0.8517 1.1939 -1.5741 2.3995 -0.6431 0.1624 0.0735 1.0477 1.8063 1.6439 -0.8334 -1.7329 0.018 -0.9296 -1.7809 -0.0301 -0.2621 -0.9146 -0.2194 1.6515 1.0886 0.4409 -1.5136 -1.8533 -0.2975 1.8273 1.6658 3.0114 -0.9882 2.2769 -2.5932 -1.6095 2.9442 1.1545 2.5028 2.2121 -2.3997 0.7154 -2.487 0.6341 -1.6702 -1.9361 -0.6959 2.6687 1.6496 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0389FA1C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 105.5586 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.872 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10951579 204 17024568038056005293 117089 54 18053953853036588862 12342043 65 18335699425370509597 12522641 24 18342455972137123329 13383661 66 18196100932678788406 13533116 47 18341895220705992089 13617811 41 16805322202104061615 13673619 4 18335141964232038781 13782708 43 18408881837510801687 15352257 5 18040436612098353259 15475509 35 18408600383497075025 20505436 4 17057802090691435948 208703 8 18200879465561672890 21130935 74 18270403914629050755 21682296 61 18410578366846554239 22033318 11 17559421131291648089 2303208 19 18260264170841473293 23559900 14 17894345588815873783 27425 322 14780406698910047510 345986 75 17489308568316365400 34797466 226 17168145684730578749 394071 54 17916851513319746272 404807 78 17096106777784645786 4073 2 18053379092032684017 437795 51 18410294752780769228 439807 62 17677046845880260875 46194498 28 18040434400000266460 5104073 3 18412260615347651473 6086070 43 18272359838256338257 6327066 14 7997384119908609318 6700243 42 16588576505649822783 70251023 43 18270688559048519610 7970288 3 18128817443819171174 86090 222 17967530198898656979 8863177 126 18335421292099952707 9831232 110 17967809449446323919 9962374 69 18200863067387300975 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 579.85 18.08 4.05 1.91 34.38 0.05 0.36 15.68 0.29 -7.96 1.64 -0.7 0.11 2.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1251.979 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 315.2 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 19 69 83 11 149 71 119 60 97 163 86 55 191 56 181 155 37 20 140 177 35 102 180 99 18 88 59 77 178 23 158 144 63 47 51 164 146 100 80 116 190 54 29 159 49 167 175 161 22 13 25 133 128 62 57 95 26 111 65 189 74 64 145 27 17 6 42 126 48 43 40 176 5 179 44 50 14 162 24 76 106 184 96 168 151 141 114 131 183 39 75 28 79 127 87 174 4 156 94 148 122 105 108 169 53 30 10 173 84 166 66 72 138 45 135 123 21 16 143 78 9 70 38 82 142 36 117 92 185 125 154 172 115 136 124 33 81 160 157 139 98 110 85 34 8 41 91 186 171 12 90 153 15 2 152 67 118 32 93 132 134 121 137 129 120 73 109 61 68 3 187 130 52 170 89 188 150 103 112 46 165 113 147 182 104 7 107 101 31 58 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 40 1 -0.56 10 0.3 11 0.3 14 0.54 15 0.09 16 0.39 17 -0.15 18 -0.15 19 0.16 2 -0.57 20 0.08 21 -0.15 22 -0.15 23 0.1 24 -0.15 25 -0.15 26 0.41 27 -0.15 28 -0.15 29 0.16 3 -0.17 30 -0.15 4 -0.66 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.4 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.6 7 -0.62 8 0.28 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 7 acceptor 6 1 4 8 9 10 11 rings 6 20 21 22 23 24 25 rings 6 5 15 16 17 18 19 rings 6 7 26 27 28 29 30 rings 30 2 2 0 0 0 0 0 1 2