4084313 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 17 16 8 8 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 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 2 2 3 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 14 14 14 16 16 18 18 19 19 20 21 21 22 22 24 24 25 25 26 26 27 28 28 29 29 30 30 31 32 32 33 33 35 35 35 36 36 36 37 37 37 38 38 38 34 11 15 13 17 20 35 23 36 27 37 13 14 15 17 21 46 15 24 12 17 39 13 40 41 16 42 43 18 19 20 44 22 45 23 25 26 23 47 28 29 27 48 30 49 31 32 50 33 51 31 52 53 34 54 34 55 56 57 58 59 60 61 38 62 63 64 65 66 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 2 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 2 12 17 39 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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 -6.9712 -2.6878 0.8108 0.7561 4.7084 4.236 2.968 -0.6832 -1.0322 -2.2247 -1.4542 -0.8594 -0.1516 0.0004 -1.8033 1.1275 -0.4352 2.4116 0.8904 3.4588 -0.3954 1.9376 3.2217 -3.3513 0.9893 -1.1523 1.617 -4.6312 -3.1909 -0.5245 0.8601 -5.7507 -4.3104 -5.5903 4.866 3.9094 3.6029 4.828 -1.9548 -0.1287 -1.6313 -0.7026 0.3901 2.5458 -0.0982 -2.044 1.6804 1.6064 -2.2323 -4.7673 -2.1977 -1.1139 1.3435 -6.7418 -4.1699 4.2813 4.6538 5.9196 3.5642 3.1999 4.8325 3.899 2.9488 5.3478 5.5217 4.549 1.3109 -0.6943 -3.1349 0.3293 -2.0513 -0.6745 3.9725 -2.4814 1.7766 -1.9152 -0.3081 -1.5858 -2.4561 -3.3482 -1.7812 -2.639 0.6224 -2.6711 -1.9481 -2.0125 2.8808 -1.2892 -1.3215 -1.1496 2.8825 3.9677 3.9709 -1.6739 0.1355 5.0563 5.0578 -0.913 0.8962 0.3722 -2.7792 0.008 2.7062 2.8825 0.2196 -1.34 -2.2031 -3.7478 -4.233 -3.2346 -1.9226 1.8517 -0.7753 2.0771 3.9785 -2.6757 0.5525 5.9024 5.9083 -1.3347 1.8961 -2.3373 -3.845 -2.7003 -0.6852 0.8238 0.4654 2.3159 1.9824 1.9306 3.6004 3.2809 -2.0868 1.5937 2.7321 2.2621 -0.1623 -2.5304 0.2151 1.0529 1.7676 -0.657 2.8342 3.377 2.3607 0.0911 0.5588 -0.6023 2.2586 -0.0586 -1.7907 -0.7031 1.1531 -2.4351 -1.8914 -0.9966 0.985 0.7153 0.3792 -0.8156 -1.5145 0.1097 -0.0584 -1.1524 -1.8516 -1.6705 1.0541 -3.7395 0.044 -0.8277 3.6552 4.1589 3.8544 -0.6498 0.6112 0.8569 -2.2383 1.8487 -3.3548 1.3501 0.8393 -0.4162 -1.6614 -0.2314 -0.5312 -1.0065 -2.2541 1.8682 0.9174 1.3419 -4.5141 -3.5627 -4.1104 1.0239 -0.4588 -0.969 -0.3779 -1.8089 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003E525900000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 143.2257 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.754 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11421498 54 18049150078323702811 11434127 23 15515305122113270872 11445158 3 18055943080435803611 11578080 2 17822297954396038310 12058002 1 17247511474913706747 12156800 1 17549225200509924746 12788726 201 18121524378580082596 133893 2 17914074215366903611 13636023 20 17988066902788724623 13642711 20 18260561012905129945 14114206 34 17835004924284059028 15444296 9 17772156826844735818 20764821 26 18267037080532262008 21857420 4 17472653033509627453 26353 1 18129940070933780315 3298306 158 18053377983451327405 35225 105 17476397944058795652 4066623 53 18267006298433268733 469060 322 18058458607618920406 5081480 168 18131067113750375077 5265222 85 17687746459887291460 54076057 255 18264485084649193277 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 743.45 10.27 6.45 3.34 9.41 8.85 -0.34 -0.93 9.96 -5.28 -1.76 -0.38 -1.65 0.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1578.083 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 417.1 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 2 131 85 147 168 79 111 40 99 34 37 141 74 42 12 60 39 152 97 135 1 117 25 194 183 145 169 44 121 128 11 100 175 156 130 87 187 129 94 7 107 64 45 160 36 188 4 180 185 170 23 133 26 109 157 52 186 167 66 171 122 17 32 143 126 84 113 193 159 110 144 173 55 47 5 81 63 59 78 158 80 132 119 146 181 43 104 14 116 103 166 105 65 35 3 75 88 77 177 67 20 136 95 98 16 96 150 56 92 57 33 21 48 138 19 163 134 162 58 50 161 46 54 18 178 24 118 123 164 190 22 28 191 189 127 176 83 192 179 61 31 154 112 86 72 70 149 115 29 101 184 90 82 148 153 62 41 53 76 114 182 93 15 91 120 89 125 38 139 140 137 9 49 172 71 30 106 151 155 6 13 27 142 108 51 165 10 102 124 174 69 73 8 68 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 49 1 -0.18 10 -0.63 11 0.29 12 0.06 13 0.57 14 0.44 15 0.65 16 -0.14 17 0.57 18 -0.15 19 -0.15 2 -0.37 20 0.08 21 0.12 22 -0.15 23 0.08 24 0.18 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.18 35 0.28 36 0.28 37 0.28 4 -0.57 44 0.15 45 0.15 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.36 7 -0.36 8 -0.42 9 -0.55 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 6 16 18 19 20 22 23 rings 6 2 8 11 12 13 15 rings 6 21 25 26 27 30 31 rings 6 24 28 29 32 33 34 rings 38 1 0 1 0 0 0 0 1 2