70317916 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 56 57 58 59 60 61 62 63 64 65 66 67 8 8 8 8 7 7 7 7 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 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 1 1 1 1 1 1 1 1 2 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 15 16 16 17 17 18 18 19 20 20 20 22 22 22 23 24 24 25 25 26 26 27 27 28 28 28 29 29 30 30 31 31 32 32 34 35 35 36 37 37 37 16 28 21 23 33 37 11 12 14 14 15 12 19 14 23 45 20 21 51 34 63 64 13 38 39 15 16 40 41 17 42 43 18 44 19 21 46 22 47 48 24 49 50 25 26 27 29 30 31 52 32 53 54 55 56 34 57 35 60 33 58 33 59 36 36 61 62 65 66 67 1 1 2 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 0.1394 2.7617 -5.0011 7.5757 -1.6498 -2.0773 0.774 -3.9415 3.9497 -9.7736 -1.8722 -0.4343 -2.1741 -2.6042 -0.7207 -1.0955 0.3558 1.6379 1.7809 5.1794 2.8047 6.1298 -5.049 6.5155 -6.3875 5.7484 7.639 1.1857 -7.4468 -6.5841 6.1049 7.9953 7.2282 -8.7026 -7.8398 -8.8991 6.7472 -2.6929 -0.9846 -3.1334 -2.2743 -1.0023 -1.3663 0.1846 -4.1406 2.7576 5.6459 4.9418 7.0342 5.6705 3.9278 4.8724 8.2431 2.1078 1.3351 0.9638 -7.3009 5.465 8.871 -5.7988 -7.9955 -9.8733 -10.6841 -9.6318 7.1696 6.7629 5.7291 3.2417 -3.5239 -2.0742 2.8998 0.5103 -1.5567 0.4389 -0.0948 -2.2913 -0.5912 1.8674 -0.097 2.846 -0.4055 -1.3804 2.873 -2.2448 -1.7455 -0.4353 -3.0454 -2.5823 -2.4906 -0.9118 -1.0535 -0.2759 -0.021 -0.7573 3.31 -0.7293 0.7749 1.3075 0.5711 1.6036 -0.1322 1.372 0.9186 3.9053 1.8573 2.192 2.6004 3.8473 1.9017 3.6181 -3.259 0.8639 0.0118 -3.0155 -4.09 -3.1107 -2.5704 -1.5513 -0.2381 -1.5531 3.5906 2.3352 4.0684 -1.5445 2.0595 0.7956 1.1365 2.1846 1.391 -0.1582 -1.3526 4.8753 3.8558 3.8707 0.5079 0.9683 0.3693 -0.3885 -0.661 0.0527 -0.7568 -0.3461 -0.5958 1.3348 -1.105 -0.5174 0.0319 -0.3074 -0.0731 1.1086 0.1635 -0.0673 -0.5136 -0.5047 0.156 0.5536 -0.0181 0.3028 -0.136 0.8429 -0.4692 1.467 0.6501 -1.0324 0.6106 -0.7015 -0.1615 0.5402 -1.1424 -0.356 0.1937 -1.8313 -1.6606 0.5009 -0.4045 1.6063 1.8659 0.5082 -0.6097 -0.6773 -1.4956 -0.2764 0.5928 1.5475 -1.2892 1.4485 -0.8967 0.9509 1.9415 2.2239 1.3554 1.0597 -1.3043 -1.6893 -1.8461 -0.4524 1.2559 1.9852 -0.0885 1.2877 -0.2089 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0430F75C00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 109.253 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.103 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18113336414161739819 10050765 1 18120370952006170207 11966995 178 18411990161282882926 12664476 115 18335416869000770492 13811026 1 18333732403874672255 14040221 97 18114743854145263932 14142895 15 18412261770176941343 14537116 161 17489870458267107696 14849402 71 18341614849884439073 15264996 151 18262232228094510328 15276724 80 18340764849537845095 15392192 104 17275386513013207103 15419008 91 17822279159666280501 15840311 113 18409169909494196558 15890870 6 18336830884025004684 16067689 302 18342176652907174741 16728433 110 18408324385690298095 16992787 43 18411699898064846253 17899979 19 18410296917159709857 19315958 150 18412831265792715159 19841028 212 17168984465668190994 34797466 226 18130792231422409502 3552219 110 18060425681782941417 44426699 302 17531821267219959844 444735 82 18333733520292155444 4625314 4 18413389826284265894 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 708.08 28.99 4.12 1.02 24.48 2 -0.08 4.18 -0.27 -7.67 -0.9 0.59 0.3 0.89 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1521.963 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 388.7 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 2 13 91 71 59 77 42 34 79 43 32 101 51 65 70 18 85 16 48 84 72 46 86 96 3 19 55 66 58 83 64 95 63 97 73 45 49 87 10 88 44 69 78 31 105 102 47 8 62 9 29 67 40 75 30 41 23 15 76 104 50 74 28 27 61 100 92 38 1 4 60 22 35 89 14 94 57 53 26 99 103 33 11 82 7 56 93 6 20 68 98 81 37 39 25 21 24 5 36 12 90 17 80 54 52 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 50 1 -0.56 10 -0.9 11 0.26 12 0.11 14 0.25 15 0.23 16 0.28 17 -0.15 18 0.09 19 0.16 2 -0.57 20 0.3 21 0.54 22 0.14 23 0.54 24 -0.14 25 0.09 26 -0.15 27 -0.15 28 0.28 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 0.1 35 -0.15 36 -0.15 37 0.28 4 -0.36 44 0.15 45 0.37 46 0.15 5 0.05 51 0.37 52 0.15 53 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.4 64 0.4 7 -0.57 8 -0.49 9 -0.73 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 acceptor 1 8 donor 1 9 donor 5 5 6 12 14 15 rings 6 24 26 27 31 32 33 rings 6 25 29 30 34 35 36 rings 6 7 12 15 17 18 19 rings 37 0 0 0 0 0 0 0 1 6