49792539 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 17 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 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 6 7 7 7 8 8 8 8 9 9 10 10 12 12 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 26 26 27 27 28 9 11 13 25 11 16 13 20 34 25 43 44 9 10 29 30 13 31 11 12 14 15 17 18 16 32 33 19 35 21 36 22 25 23 24 22 37 38 26 39 27 40 28 41 28 42 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 9 2 8 13 31 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 -7.7687 -0.4565 -2.5879 3.4719 1.6869 -2.7201 4.3399 0.2049 -0.8759 1.3458 0.9134 2.6869 -2.1568 3.2054 3.5419 3.0007 3.2703 3.6389 3.7688 -3.9257 4.1371 4.2022 -4.3488 -4.691 3.8357 -5.5373 -5.8794 -6.3025 0.3608 -0.016 -1.0654 4.6087 3.6383 -2.2262 2.929 3.5944 4.474 4.6001 -3.7618 -4.4283 -5.8547 -6.4665 4.6608 4.4034 -2.4088 3.0981 2.0626 -3.0918 3.9128 0.4371 -4.4951 0.8533 1.9372 1.6801 2.9293 1.3775 1.4996 0.0824 2.3629 3.5961 -0.9444 -0.1416 -2.195 -0.2425 -1.3923 -2.419 -1.2961 0.1411 -3.2664 -1.966 -0.5288 -1.5824 0.3935 0.0753 2.2563 2.1898 4.3837 0.0967 -0.7622 0.6476 -1.5656 -3.3626 -1.6052 0.9456 -2.7851 -0.22 -4.7218 -5.2572 -0.5077 -0.0867 -0.9677 -2.3024 -0.7134 0.7284 -0.7101 0.5983 0.665 0.1614 -0.2262 0.055 0.0332 0.4323 -0.4358 -0.8018 -0.5096 1.7391 -0.1448 0.4332 2.104 1.162 1.2435 -0.668 -1.1261 0.9526 -0.959 -0.1486 1.5787 -0.1403 1.6981 -0.5424 -1.1905 1.5506 -1.5268 2.4859 3.122 1.5152 2.1046 -1.3405 1.5928 -1.8203 0.2223 -1.378 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F7C61B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 93.1268 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.713 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 10042902 136 18119800559496910742 10928967 22 18129084800731718099 117089 54 18191296281091740518 11719270 70 18197784293533827168 11828422 8 12966266204613417750 12107183 9 18191008205514706561 12147406 95 18412259549504198292 12422481 6 17386287717902427415 12623949 98 18342734066652851111 13150687 139 18053925279325790876 13383661 66 16953634346555137494 13533116 47 18335701582008224089 13782708 43 18060422383680775659 13965767 371 6987744313344161258 13989917 61 18266175042131770267 14251740 57 18187080684901464438 14347332 77 18411989036170554773 14848178 5 18335145314686350659 15003188 105 18059862787532271522 15250474 111 18045230336576879183 15467298 65 17899985924596150759 15475509 35 17823143341588554331 15484559 13 17985537850405270548 15510800 12 18263936594716812967 15803439 3 17267462169339070836 17492 89 18337109063501191876 17909252 39 18410852153346794344 19301679 30 18261101973185170899 19319366 153 17972318412950173236 1979834 28 18187371999695606314 20645477 70 18271246019385344929 20775438 99 18269275668636648786 21033650 10 15697734695940462925 21133410 58 18341065025610108743 21279426 13 18201730569999328333 21315763 87 17967827019862308475 22849339 104 17474941503722236012 23559900 14 18341056306187577153 23569914 152 17906205033160848319 23572383 38 18265912412879638903 239999 70 18201723899166148584 25222932 49 17975690593911545471 255183 451 18335973259742741062 2838139 119 10087637083511841329 3004659 81 18131638858942425937 314194 84 18262800645261217729 345986 75 17748818597455604449 34797466 226 16558471860533540565 3534868 343 18269262470840692133 44062 13 18199188580224618005 4461854 278 18187928340064312630 6025842 7 18198624332822074412 613672 6 18194984025968310702 7970288 3 18195245739880373626 9831232 110 18412549812760073127 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 545.55 15.6 5.16 1.43 31.49 0.52 0.1 15.45 -0.92 -7.63 -2.13 -1.3 1.07 0.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1203.669 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 293.8 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 1 61 39 44 52 66 55 64 43 91 42 14 81 57 88 51 70 7 54 65 60 22 74 85 35 100 24 38 94 62 99 40 53 97 48 21 93 41 78 86 16 59 36 8 37 56 12 45 50 90 75 58 19 77 18 96 92 5 27 49 47 95 69 87 23 17 89 33 98 46 67 3 63 6 31 80 10 68 73 11 76 34 15 4 30 13 71 72 84 2 83 9 32 20 79 25 28 82 26 29 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 39 1 -0.18 10 -0.14 11 0.39 13 0.57 15 -0.15 16 0.16 17 -0.15 18 -0.15 19 0.09 2 -0.36 20 0.12 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.54 26 -0.15 27 -0.15 28 0.18 3 -0.57 32 0.15 33 0.15 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.37 44 0.37 5 -0.62 6 -0.55 7 -0.8 8 0.14 9 0.34 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 donor 5 2 8 9 10 11 rings 6 14 17 18 19 21 22 rings 6 20 23 24 26 27 28 rings 6 5 10 11 12 15 16 rings 28 1 0 1 0 0 0 0 1 4