3550101 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 8 8 8 8 8 8 8 8 8 8 8 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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 17 17 17 18 18 19 20 20 21 22 22 24 25 25 26 27 27 28 28 28 29 29 30 30 31 32 32 15 16 16 18 12 42 13 43 14 44 21 25 19 28 23 47 24 31 54 33 55 13 14 34 15 35 16 36 17 37 38 39 40 41 19 20 23 21 45 22 23 24 26 26 27 46 29 30 48 49 50 31 51 32 52 33 33 53 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 12 3 13 14 34 3 1 13 4 12 15 35 3 1 14 5 12 16 36 3 1 15 1 13 17 37 3 1 16 1 2 14 38 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 -3.3904 -2.7239 -6.2266 -5.3386 -5.4287 1.9233 -2.7565 -0.4652 2.0903 4.9941 7.5412 -4.9531 -5.0712 -4.4498 -3.767 -3.1604 -3.9078 -1.5781 -1.5898 -0.39 0.7869 0.7732 -0.4141 2.0288 3.1069 3.2227 4.2674 -3.0549 4.0882 5.5496 5.1845 6.6458 6.4632 -4.2684 -5.9202 -4.3114 -2.9535 -2.3973 -4.6858 -2.9747 -4.1521 -6.5183 -4.5938 -5.4333 -0.3637 4.1464 0.4089 -4.008 -2.2802 -3.1517 3.1007 5.7308 7.6362 5.8583 8.3415 -0.5277 0.4863 -2.821 -3.5659 -0.1486 0.1066 3.0365 4.1484 3.8422 -3.856 -2.8026 -2.4678 -2.2994 -1.1805 -1.7347 -0.7236 -1.4103 1.0428 2.3284 0.3129 0.8717 2.1558 2.8899 2.7213 0.6333 1.8576 -0.2702 3.8582 -1.6548 0.256 -2.508 -0.5974 -1.9793 -3.2918 -1.6477 -1.313 -2.4652 -1.5006 -0.6563 -0.9855 -2.3003 -3.6297 -4.1572 0.1302 -0.6815 2.2622 4.427 4.3609 4.6185 3.2504 -2.0878 1.3255 -0.1727 -4.291 -2.2616 -0.7596 1.2495 1.1994 -1.4471 1.1623 0.3794 0.175 -0.8049 -1.2379 0.046 0.3939 0.6667 -0.8503 1.3194 -1.4305 0.6376 -2.9143 0.7594 0.2164 0.8054 0.3066 -0.2352 -0.2829 -0.7523 -0.1149 -0.6531 0.0186 1.3007 -0.0308 0.1941 0.0944 0.3195 0.2697 0.9029 -1.0878 2.3972 -1.3274 0.7744 -3.0771 -3.3003 -3.5016 0.7447 -1.2443 0.2311 1.2428 -1.0501 -1.1171 1.1147 1.4406 2.206 -0.1748 0.2602 0.4605 0.1495 0.5073 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00362B950000000B Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 119.667 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 91.454 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18408891732794600904 10411042 1 18334862718623163280 10622 236 18410569591516224766 10693767 8 18194956564317347755 11135926 11 17974014143585337876 11409948 35 18192714678127575667 11410812 94 16153973666063025814 11497681 19 18412831266583200558 117089 54 18192439777870004499 12107183 9 18340220609263974505 12166972 35 17676774248838126854 12342043 65 17098359772215781507 12422481 6 17418101991904039726 12633257 1 16200151044751069267 13540713 5 18263667154344441324 13782708 43 18201716229045764762 13911987 19 17322973590437067813 14347332 77 18409735062132701009 14429380 30 18335423465485377338 1454969 45 18335986471906265852 14950920 106 16917061183325135290 15320294 125 17845947307438752159 15361156 5 17971496026261335252 15803439 3 16885231202064302085 17492 89 18408889563466104376 17686467 74 18409722968701995816 18393751 57 17693922395869433176 19141452 34 18195532484992881728 19246450 95 18200333043750384635 19301676 85 17687457971281421791 19301679 30 18339935878411902747 19303781 99 18334569174767836418 19315092 285 17703227459030252688 19319366 153 17691128557511704396 208703 8 18408322206966252675 21703447 108 18337098064681180864 23522609 53 18052855599776006744 23536364 44 18040986337456690319 23559900 14 18408317791729439816 23569914 152 18049406363717857847 24771750 20 16957898350819847044 34797466 226 16009874025336062895 3504750 166 18272652311926356195 38570 142 8430326778694167768 397830 11 18059842953953008314 4015057 19 18116157842639486793 46194498 28 17024590225029004045 50009960 94 17825086136182067066 5080951 261 18193820575215562468 513202 73 18411700954727053983 56633871 153 18192726548229550640 5937810 71 9006188319401207442 6058803 2 18265357103732371716 6431902 208 18410290302936720390 6691757 9 17916028945663540673 70251023 43 18336264651646113153 7970288 3 18339079423020255955 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 614.56 16.67 5.24 1.42 12.96 2.19 -0.73 -21.24 1.73 -1.35 -0.74 -2.64 -0.4 -2.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1348.155 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 329.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 11 466 545 555 523 140 704 348 535 237 232 455 594 336 251 590 552 413 509 531 35 36 411 600 696 493 539 365 544 414 449 27 275 82 517 412 146 417 387 432 520 498 264 663 439 383 309 32 354 253 667 102 147 55 300 24 440 371 118 279 87 226 109 222 174 39 491 2 14 62 515 434 583 532 164 88 702 112 175 26 40 205 46 13 290 669 495 366 57 323 104 4 558 93 56 12 660 540 74 138 59 98 123 34 81 391 7 95 126 3 60 45 144 16 1 538 249 92 68 145 33 65 121 124 6 459 238 169 128 10 148 91 41 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 43 1 -0.56 10 -0.53 11 -0.53 12 0.28 13 0.28 14 0.28 15 0.28 16 0.56 18 0.08 19 0.08 2 -0.36 20 -0.15 21 0.08 22 0.09 23 0.08 24 0.47 25 0.05 26 -0.14 27 0.03 28 0.28 29 -0.15 3 -0.68 30 -0.15 31 0.08 32 -0.15 33 0.08 4 -0.68 42 0.4 43 0.4 44 0.4 45 0.15 46 0.15 47 0.45 5 -0.68 51 0.15 52 0.15 53 0.15 54 0.45 55 0.45 6 -0.16 7 -0.36 8 -0.53 9 -0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 18 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 acceptor 6 1 12 13 14 15 16 rings 6 18 19 20 21 22 23 rings 6 27 29 30 31 32 33 rings 6 6 21 22 24 25 26 rings 33 5 0 5 0 0 0 0 1 57