2927629 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 9 8 8 8 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 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 11 12 12 13 14 14 15 15 17 17 17 18 18 18 20 20 21 22 22 23 24 24 25 25 26 27 27 28 28 29 21 23 29 16 19 14 16 35 11 19 39 8 10 17 12 18 10 13 16 30 15 31 32 13 33 34 19 20 21 22 36 37 38 40 41 42 23 43 24 25 44 27 26 45 26 46 47 28 48 29 49 50 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 14 5 19 20 23 43 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 3.9911 2.5144 -1.7454 0.7034 -1.5694 1.0564 -5.7475 -6.4365 -3.7164 -4.3719 1.8203 -5.7496 -4.3739 -0.2221 3.2153 -2.2506 -6.461 -7.909 0.5554 0.4653 4.2361 3.4713 1.8726 5.5308 4.7661 5.7958 2.731 4.0065 3.8216 -3.833 1.2822 1.8436 -6.2726 -3.8864 -2.0533 -7.2295 -6.9248 -5.7783 0.8715 -8.4457 -8.2925 -8.1495 -0.0609 2.6768 6.3319 4.9725 6.8038 2.4875 4.9434 4.4828 0.4403 -2.1169 0.8694 -0.4157 -1.0907 0.7701 1.2387 0.0468 0.0028 1.2163 1.8436 -1.1672 -1.1896 -1.28 1.9117 -0.0218 2.5507 0.0455 -0.2843 -2.3069 1.1944 2.6935 -2.497 1.2595 2.7587 2.0415 -3.0552 -3.019 -2.4392 2.1445 2.7744 1.7477 -2.1054 -2.1582 -1.767 2.5731 2.7359 3.3849 0.8093 0.4613 -0.9683 0.6267 -3.0228 3.2544 0.7004 3.367 2.0918 -3.4429 -3.3713 -2.2009 -1.7347 -0.6887 -1.0324 -1.9563 0.2067 0.0013 0.1183 0.3436 -0.111 -0.1114 -0.5919 0.3391 0.1091 0.0653 -0.041 -0.3541 0.1203 0.5924 -0.7431 0.5979 -0.6541 1.0796 0.4374 -0.1393 1.5943 0.9849 1.342 0.7297 -0.5037 -0.2808 -0.3769 -1.6833 0.5047 0.0764 0.7896 -0.6592 1.0946 -0.0761 0.9998 -0.2665 0.7528 1.4886 1.2255 1.5639 -0.6135 2.47 1.3861 2.3214 1.1364 -1.3239 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002CAC0D00000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.1925 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.603 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18200869561721120061 10165383 225 18260554454985986428 10411042 1 17978510837433167482 10674148 151 18339358674264015904 1100329 8 17691121540120386128 12717326 120 16227194663314156907 12788726 201 17346324748289222329 13073987 5 18408609137452995833 13533116 47 18409731733680674827 13540713 4 17751343007079722765 13692114 37 18191303990621145379 13878862 14 18191846982035102701 14461889 52 17968667119976567011 14739800 52 18201431484992339097 14849402 71 18408610249032094752 14955137 171 18126002668087042734 15183329 4 11023836067603117389 15420108 30 18340194306510012254 15475509 35 16805874075231572322 15927050 60 18339639070196710402 17844677 252 18338240350051144467 21033648 144 18261384538915062455 21033648 29 18055623165433066520 21403212 168 18342170094840130488 21452121 103 18409165515272848523 21792934 111 18114747037253904689 22122407 14 18198071279090300377 22182313 1 17532072947770517967 22956985 138 17242431838714769674 23559900 14 18113626659429968639 3411729 13 18410009953362234466 34797466 226 17846789485847527503 350125 39 18261958423311562261 38695281 34 18131070476045513334 4073 2 18113909298791203067 4093350 32 17703794695529917990 4112364 45 17774422972081226712 4144715 1 18336275548574001611 4340502 62 18408884066229530414 5104073 3 18336274453531219857 5109719 28 18195819680871221441 513532 50 18271817813135183270 5265222 85 17976546327855142244 5385378 56 18408600370886479906 552612 73 18116145576419332285 5895379 119 17200809791099806480 59755656 215 18408889546507651324 67856867 119 18411697652319001675 9849439 229 18191308389178852692 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 561.96 17.5 3.69 1.17 26.7 1.06 -0.11 -8.74 3.8 -5.72 1.3 -1.33 -0.12 0.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1223.049 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 306.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 4 103 243 142 154 229 134 252 137 188 263 191 182 109 37 146 127 59 241 155 73 168 248 82 212 249 118 63 258 66 173 114 138 25 186 227 143 172 101 232 253 32 224 255 192 58 156 242 10 39 71 181 106 251 67 179 62 169 267 167 81 196 68 230 147 144 183 79 45 164 197 112 123 47 195 29 111 222 265 233 116 180 176 257 99 69 100 139 107 141 166 239 31 213 193 236 211 205 157 86 202 8 149 254 102 43 259 30 89 247 54 51 130 194 145 42 9 231 34 158 41 64 201 92 94 125 214 237 117 165 3 72 220 115 162 129 19 260 266 122 209 223 28 170 50 200 126 11 151 178 235 225 6 57 240 244 76 261 208 152 190 77 1 250 87 40 113 98 219 221 91 238 105 95 24 108 150 234 128 75 161 13 78 135 262 12 5 133 199 189 48 83 2 210 153 90 84 132 184 226 88 18 21 97 216 7 171 187 159 15 53 36 177 245 22 16 38 61 120 207 148 14 26 60 228 56 218 163 74 52 246 80 17 65 256 93 264 174 198 204 33 104 175 185 131 215 35 96 136 23 206 160 124 70 55 20 203 217 110 49 121 27 46 119 85 140 44 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.19 10 -0.15 11 0.44 12 -0.15 13 -0.15 14 0.12 15 -0.14 16 0.54 17 0.14 18 0.14 19 0.62 2 -0.28 20 -0.11 21 0.19 22 -0.15 23 0.09 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.01 3 -0.57 30 0.15 33 0.15 34 0.15 35 0.37 39 0.37 4 -0.57 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.54 50 0.15 6 -0.73 7 -0.14 8 -0.14 9 0.09 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 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 5 2 23 27 28 29 rings 6 15 21 22 24 25 26 rings 6 7 8 9 10 12 13 rings 29 0 0 0 1 0 1 0 1 4