53299581 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 17 17 8 7 7 7 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 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 12 12 15 15 16 16 17 18 18 19 19 20 21 21 22 22 17 23 13 9 13 27 11 14 14 35 36 10 13 14 10 11 15 12 24 25 26 16 17 18 19 28 20 29 21 22 30 20 31 32 23 33 23 34 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 2 1 2 1 1 2 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 -3.0774 -6.4889 -0.2422 -0.79 2.5937 0.2252 1.3268 3.7434 -2.0746 2.509 3.7393 -3.1773 0.0523 1.4234 4.9581 4.9658 -3.6878 -3.6906 6.1701 6.1737 -4.7118 -4.7147 -5.2253 -2.2653 -2.0116 2.4768 -0.4932 4.9667 4.9956 -3.3035 7.1067 7.1148 -5.1112 -5.1048 -0.6015 0.3268 -1.2022 -1.316 1.9974 0.841 -1.6002 -1.6813 0.4489 0.5138 1.4683 1.1744 -0.8936 0.7495 1.1509 -0.9246 1.2196 -1.5492 -0.4629 1.3225 0.5383 -0.8479 -1.1018 0.6836 -0.5286 1.5025 2.5126 2.2599 0.137 2.3048 -2.6348 2.2654 1.0869 -1.3875 -2.0474 1.1416 -1.2638 -2.6867 -2.4695 1.6914 0.8542 -1.0795 0.2132 0.187 0.0551 0.0854 -1.2919 0.0227 0.1814 -0.5697 -0.0066 0.1502 0.0547 0.2436 -1.0341 0.5939 0.1186 0.2132 -0.3349 1.2929 0.8286 -2.3701 -0.9627 -0.0531 -1.7493 -0.0192 0.3181 0.9711 0.0946 0.2635 -0.6955 2.1982 0.5962 0.2541 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 032D497D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.1877 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.553 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11089746 13 11891334245022740390 11578080 2 17415267606295353818 12166972 35 18040721351366364180 12236239 1 18060138738721836696 12596602 18 17131549535136997179 12616971 3 18273212019205862436 12633257 1 17274826895958914769 13103583 49 17561085838887175017 13402501 40 18041003968377120811 13782708 43 17241321340792888386 1420 363 17967817145547293498 14341114 176 18412268337049535009 14341114 328 18131634477996597440 14787075 74 18408882949474645528 14849402 71 17987512792406175504 14856354 85 17346314942251079421 15142383 8 13470692525590183778 15209289 33 18412260657927636611 15238133 3 15913056438567952161 15348495 7 15841259441723631394 15510800 12 17097226158859333995 15537594 2 18343861125847792879 15788980 27 18187079533755023900 16110190 28 18202288021946094239 17349148 13 18187081724652477472 17844677 252 18335422344272280820 17980427 23 12035729756433949031 1813 80 18335714822691213413 18335252 98 18040441014360509058 19489759 90 14129054802986020724 200 152 18412259519734968504 21150785 3 16733274508298053502 21267235 1 18411985720492556646 21623969 137 18408610257447962666 220451 1 17846779624655083934 22950370 63 18131628989323792372 23402539 116 16660642916865004292 23522609 53 18128278824433689544 23622692 88 17632859737709029573 3737641 26 18270402659607206326 4325135 7 18335139795605870068 474229 33 18333167267276780962 5104073 3 18337383838708872520 5385378 56 14548475591345000429 542803 24 16988841683416458996 6328613 192 10879701118425294906 999808 66 18187655725641466195 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 456.26 15.88 1.84 1.39 3.81 0.01 0.56 4.3 -4.78 0.07 -0.07 -2.77 0.3 -0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 983.087 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 252.7 Conformer RMSD 7 2011.04.04 0.6 Diverse Conformer ID List 6 2012.02.08 1 74 58 83 55 51 40 76 80 46 86 35 47 82 85 17 54 32 43 53 62 41 73 77 59 48 75 90 91 33 11 88 49 79 81 61 57 26 93 87 92 94 25 24 50 44 63 20 56 71 3 18 5 95 64 6 52 60 30 70 42 9 27 89 72 37 31 34 10 67 15 12 36 65 7 14 78 21 39 68 66 23 29 84 8 2 16 19 69 45 28 22 13 38 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.18 10 -0.15 11 0.31 12 -0.14 13 0.54 14 0.41 15 -0.15 16 -0.15 17 0.18 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 -0.15 22 -0.15 23 0.18 26 0.15 27 0.37 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.4 36 0.4 4 -0.73 5 -0.62 6 -0.9 7 0.09 9 0.44 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 acceptor 1 4 donor 1 6 donor 3 5 6 14 cation 6 12 17 18 21 22 23 rings 6 5 7 8 10 11 14 rings 6 8 11 15 16 19 20 rings 23 0 0 0 0 0 0 0 1 9