49778540 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 16 16 9 9 9 8 8 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 2 2 2 2 3 4 5 6 6 9 9 9 10 10 10 11 12 12 13 13 14 14 14 14 15 15 16 16 17 17 20 20 21 21 22 22 23 23 24 25 26 27 27 28 28 29 30 30 31 18 19 7 8 13 23 32 32 32 29 32 11 17 19 15 18 37 18 19 24 47 48 15 16 33 34 35 36 21 22 20 24 27 28 25 38 26 39 25 26 40 41 42 29 43 30 44 31 31 45 46 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 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 -4.0364 -0.1889 3.3093 3.9223 5.2511 3.3264 -1.2658 1.1505 -1.6502 -3.0342 -1.5096 -2.8654 -0.0976 -1.9038 -2.0728 -1.4752 -0.7632 -2.6965 -2.8662 0.6444 -2.4359 -0.1189 -0.6842 -1.538 -2.0405 0.2764 1.3116 1.3412 2.6755 2.7051 3.3723 3.9573 -2.8466 -1.1723 -2.4206 -1.1091 -4.0034 -3.4961 0.6388 -1.2147 -2.8057 1.3369 0.8153 0.8436 3.2475 4.4359 -0.8155 0.8356 -0.6168 2.5508 -1.0999 -2.9985 -1.27 -1.3185 3.4169 2.71 0.1821 -2.7349 -0.9935 1.718 2.6394 -3.1956 -3.5807 -1.7611 1.1578 -1.5412 0.568 1.1258 -0.7584 -1.4377 0.8912 2.0984 0.5678 -0.1116 -0.0959 2.3173 -0.1263 2.287 1.0652 -1.6552 -3.361 -3.8639 -4.6186 -3.5498 -3.0381 -0.9962 -2.2097 3.0334 1.3313 0.1187 -1.0431 3.2823 3.2146 1.0565 3.1887 2.7043 1.7643 -2.4429 -0.9969 -0.1051 0.0447 1.2797 -1.9843 -1.8941 1.7068 0.4335 1.0518 2.7714 -4.1468 -1.6799 -0.211 -1.8705 2.0472 1.0004 2.1587 1.745 -2.0024 -1.9146 -2.2218 2.7051 -2.1778 -2.0902 1.6561 1.5432 1.3653 1.2526 1.1634 0.0491 -2.2181 -2.1515 -0.1564 0.3123 0.4409 -1.9791 -1.8108 3.1413 -2.2847 -2.1286 1.8445 1.5995 1.0944 0.9424 -4.6348 -4.5714 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F78F6C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.2159 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.126 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 16114348129721753094 11421498 54 17330298558465155575 11578080 2 18259981591383453792 12156800 1 15583487470222531245 12553582 1 17271152447524860371 12788726 201 15213294197541763183 13165054 49 17546407148730821032 13642711 20 15382192003708211145 14251757 17 17552308325608828660 15403338 16 16982914409568301919 15721738 202 16958733997037311867 20691752 17 16768482133092100903 23419403 2 16824764561021911157 238 59 12952140082340528261 3493558 16 15265641842966467093 35225 105 18194955253956345795 484985 159 17701801220951502662 6786 2 16887226760050072817 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 601.91 6.29 4.06 3.81 4.64 1.02 -5.62 -1.13 5.31 -1.56 1.27 -0.1 -1.74 -1.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1295.944 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 336.5 Conformer RMSD 7 2010.09.21 1 Diverse Conformer ID List 6 2012.02.08 1 35 88 8 208 43 166 128 126 204 100 172 202 27 175 196 48 186 74 207 83 104 146 135 33 96 114 99 183 178 108 192 73 162 65 106 190 63 158 206 47 195 56 101 86 118 177 189 81 147 79 173 78 28 188 39 169 94 19 75 181 98 14 61 53 193 151 45 21 168 80 150 176 52 130 109 3 140 64 119 157 149 120 194 87 145 67 84 41 125 92 159 155 10 171 179 185 117 18 129 2 184 197 71 91 4 97 59 60 93 68 201 141 85 187 142 26 70 40 103 167 153 15 5 164 72 23 57 210 198 174 51 123 152 49 180 24 200 107 110 69 54 13 62 90 209 12 44 170 191 137 25 136 95 138 199 9 160 121 34 7 124 82 182 29 148 143 127 116 6 77 205 139 154 122 113 132 31 144 16 55 20 32 76 156 112 111 66 165 58 134 133 163 115 89 22 203 17 161 42 131 105 46 50 11 30 38 37 102 36 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.2 10 -0.82 11 -0.65 12 -0.57 13 -0.98 14 0.14 15 0.37 16 -0.14 17 -0.2 18 0.64 19 0.24 2 1.45 20 0.05 21 -0.15 22 -0.15 23 -0.01 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.34 30 -0.15 31 -0.15 32 1.3 37 0.4 38 0.15 39 0.15 4 -0.34 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.42 48 0.42 5 -0.34 6 -0.36 7 -0.65 8 -0.65 9 0.51 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 10 donor 1 13 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 10 11 18 cation 3 9 12 19 cation 5 1 9 11 18 19 rings 5 9 12 17 19 24 rings 6 16 21 22 23 25 26 rings 6 20 27 28 29 30 31 rings 32 0 0 0 0 0 0 0 1 2