54650422 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 9 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 14 14 15 15 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 25 25 26 27 27 28 28 29 24 11 37 12 8 9 12 13 16 23 8 9 10 30 11 31 13 32 14 15 33 34 16 17 35 18 36 20 19 38 19 39 21 22 40 24 25 26 41 26 42 27 28 43 44 29 45 29 46 47 1 1 1 2 1 1 1 3 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 2 1 1 7 8 10 9 30 2 1 8 4 7 11 31 1 1 9 4 7 13 32 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 4.3316 -1.6778 -3.8038 -2.4503 -1.0879 -4.9141 -0.839 -1.6761 -1.9053 0.6107 -2.5105 -3.4918 -1.4518 0.9965 1.5313 -4.3002 2.3031 2.8379 3.2238 -4.3964 4.579 -5.1724 -5.6598 5.0873 5.3785 -5.8193 6.3953 6.6865 7.1949 -0.8437 -1.1775 -2.593 -3.3024 -2.9742 0.3019 1.2409 -2.2411 2.5801 3.5412 -3.8854 -5.2722 -6.1431 5.0047 -6.429 6.791 7.3098 8.2134 2.1087 -4.4906 -1.1626 -0.9232 2.0704 0.4784 -1.488 -2.1507 -0.3917 -1.0405 -3.3385 -0.5711 0.9752 -0.7874 -0.8929 0.5888 -0.3865 -0.492 -0.2387 1.7008 0.1771 2.768 1.5356 1.3501 -0.6002 2.6919 1.7457 -0.2043 0.9685 -2.1038 -2.3466 -0.5315 -3.5367 -3.1987 -0.8658 -1.0873 -5.2384 -0.183 -0.3888 1.7502 3.6578 1.4263 -1.5216 3.5118 2.6589 -0.8102 1.2764 1.151 0.3158 -2.0409 -0.1919 0.7752 0.6022 0.9435 -0.154 1.0429 0.633 0.2658 -1.0105 0.8951 -0.6833 1.6705 -0.5972 -0.9622 1.3915 0.0752 -1.4184 -0.2144 -0.9802 0.9947 0.3436 -1.0523 0.2482 0.0637 -1.3324 -0.7743 1.8583 -1.1085 1.886 -0.4642 1.2484 -1.5129 2.6993 0.5787 -1.994 2.2146 -2.374 -1.5944 1.9599 -1.4928 0.61 0.4984 -1.9837 -0.992 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0341E63600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.9887 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.674 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 14562536184590119206 10369192 42 18337398154235413037 105312 117 18409451379759383751 10763959 59 18412828019229806508 12293681 160 18131068178374725057 12390115 104 18410856547456715715 12596602 18 12540691518446376636 12633257 1 14273752740993880289 12760667 363 10663815274333400621 12788726 201 17988361442998122489 12895836 83 18335420153838232131 12895837 130 18114473365325254108 13690498 29 17345178086452617567 13911987 19 18337946789063323685 14068700 675 12103840142393123979 14790565 3 18339642209991617729 14840074 17 17822293457169783869 14848178 5 10375861996359995073 14856354 85 16081380681964146099 15081414 286 17095521756457760102 15183329 4 17775286028009899276 15324884 4 17272550979165950154 15575132 122 18188206481961467165 18222031 100 13254796833154474674 20505436 4 17968096399815604866 21033648 29 18340199800078677888 21033650 10 18202275914444193707 21424621 283 18338804403505569457 21756936 100 18040719177506088371 23198884 109 18411980277962092319 23559900 14 18272933851891799554 23569914 152 17055003498764643356 2838139 119 18334852836130391836 3004659 81 13038894508898688613 312425 54 10665495297545274508 3418910 222 17391643554947789436 392239 28 13768220354702137589 397830 11 7997969047304539118 4015057 19 17203325645455123896 4058900 60 18193562173150864625 4098825 35 18131636668757180871 484985 159 14979398495048777375 5104073 3 17530676615580315610 5283173 99 18411978100323683808 5385378 56 17530964636372041146 563151 74 16588309332639686808 5718773 13 9510589205370397125 59755656 520 18333452027692703830 7226269 152 18343586209550107841 7808743 9 18335134302205444321 7970288 3 9727333750309463181 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 562.85 16.94 3.21 1.44 15.66 2.12 0.12 -13.36 4.34 -4.48 -0.19 -0.19 -0.03 0.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1238.688 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 301.2 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 65 70 25 42 37 16 56 32 61 50 83 67 72 57 28 62 71 80 21 78 40 86 19 82 75 45 36 39 59 34 63 81 77 30 60 15 49 64 43 84 53 10 23 66 17 58 76 31 79 22 87 11 26 24 9 41 73 74 55 69 18 20 52 8 5 6 54 38 33 13 35 3 14 27 85 44 47 46 7 4 68 48 12 29 51 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.19 10 -0.11 11 0.28 12 0.54 13 0.38 14 -0.15 15 -0.15 16 0.4 17 -0.15 18 -0.15 2 -0.68 20 -0.15 22 -0.15 23 0.16 24 0.19 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 35 0.15 36 0.15 37 0.4 38 0.15 39 0.15 4 -0.51 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.56 6 -0.62 7 0.11 8 0.22 9 0.41 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 acceptor 1 6 acceptor 4 4 7 8 9 rings 6 10 14 15 17 18 19 rings 6 21 24 25 27 28 29 rings 6 6 16 20 22 23 26 rings 29 3 3 0 0 0 0 0 1 1