1158 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 15 15 8 8 8 8 8 8 8 8 8 8 8 8 7 7 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 3 4 4 5 5 6 7 9 11 12 13 15 15 15 16 16 16 17 17 17 18 18 19 19 20 21 21 23 23 24 24 6 8 9 10 8 12 13 14 19 20 17 32 18 33 21 22 37 25 38 39 20 22 23 22 25 35 18 19 26 20 27 21 28 29 30 31 24 34 25 36 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 17 4 18 19 26 3 1 18 5 17 20 27 3 1 19 3 17 21 28 3 1 20 3 15 18 29 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 -3.8881 -5.4223 1.1281 -0.9355 1.5735 -2.4562 4.4537 -4.9447 -3.8269 -4.238 6.8432 -6.6065 -6.2083 -4.3232 3.2833 5.642 -0.1461 1.3141 -0.0831 2.0014 -1.2681 4.4523 3.3688 4.5102 5.7765 -0.5515 1.6082 -0.0153 2.1373 -1.1626 -1.3302 -0.8445 1.3054 2.4422 6.4944 4.5375 -3.3635 -7.0105 -6.5317 1.3281 -0.734 0.8481 -1.548 -2.675 0.7609 -1.46 0.7716 2.913 0.9956 1.0193 -0.508 -1.1883 -1.6545 0.0278 -0.2239 -1.0297 -1.3917 0.4854 -0.2956 1.1621 -0.6142 0.9702 1.3318 0.7089 -1.3911 -1.4059 0.8237 -0.587 2.2509 0.8945 -2.516 -2.6748 1.4205 -0.6725 2.0661 3.5064 -1.29 -2.1117 0.6263 -0.8046 0.811 -0.8672 0.5722 0.1317 1.6277 -0.4635 0.3077 2.048 -1.4364 -1.881 0.5327 -1.2465 0.2583 0.1017 0.1858 0.0316 0.1299 0.8341 0.7946 0.7307 -0.7602 -1.35 -0.9148 1.1387 -1.0244 -0.9124 1.8823 0.739 1.8554 -0.8496 1.5068 -1.0967 0.4254 -2.1457 0.9365 -2.3139 0.6029 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000048600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 3.7153 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 81.255 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18114466682034186690 10366900 7 18411980273872580873 10670039 82 18272653437076029525 10912923 1 18335701594154823272 11089746 13 13479132427862321389 11315621 246 17988641939117486751 11488393 25 16843906169208869222 12236239 1 18408605842648590304 12954195 1 17704081693760574951 13583140 156 16660369211599916881 13631057 29 18271804670693687723 14251757 5 18200028598444828511 14251764 30 15410895167278829381 14528608 73 18408605863960117316 14767858 380 18410574011090203213 15183329 4 18272089413438598862 16079462 125 15430032175523546732 17980427 23 17968109585945374141 19377110 9 18410581652190379513 21033648 29 14707209962959111372 21054139 6 18412539924911602455 21150785 3 18261395589069154196 21267235 1 18059855125880073903 21315759 148 15339117966118150447 2303208 19 15985106309896173692 23081809 10 18335140851988756248 23402539 116 18040433253117351713 25147074 1 18340484461103645987 34797466 226 16773512265439331800 4325135 7 18411140233956299725 59755656 215 17489871544134445023 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 441.79 16.66 2.03 1.41 3.97 0.06 -0.06 -1.44 -5.58 1.02 0.17 0.45 -0.03 -2.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 888.162 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 260.2 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 126 241 418 47 174 161 137 329 12 91 145 326 400 22 93 64 303 478 308 77 417 405 456 490 79 52 501 163 42 160 106 273 59 201 306 2 6 462 127 385 25 242 92 151 209 411 533 65 318 404 73 234 328 164 291 99 61 36 14 395 3 17 392 537 139 382 49 85 128 44 389 196 192 23 13 68 365 256 104 468 425 83 194 446 231 220 313 141 131 210 40 243 113 248 410 217 5 167 204 86 35 10 80 4 112 224 88 62 97 197 488 56 9 287 115 28 72 8 269 155 388 276 429 406 460 16 124 415 11 215 279 136 19 221 452 516 78 50 448 322 55 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 33 1 1.51 10 -0.7 11 -0.57 12 -0.77 13 -0.77 14 -0.7 15 -0.47 16 -0.49 17 0.28 18 0.28 19 0.28 2 1.51 20 0.58 21 0.28 22 0.69 23 -0.04 24 -0.14 25 0.62 3 -0.56 32 0.4 33 0.4 34 0.15 35 0.37 36 0.15 37 0.5 38 0.5 39 0.5 4 -0.68 5 -0.68 6 -0.55 7 -0.57 8 -0.54 9 -0.77 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 16 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 16 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 7 acceptor 1 9 acceptor 4 2 12 13 14 anion 5 3 17 18 19 20 rings 6 15 16 22 23 24 25 rings 25 4 0 4 0 0 0 0 1 3