61132229 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 16 8 8 8 7 7 7 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 4 5 5 5 6 6 7 7 8 8 8 9 10 10 11 12 12 13 14 14 14 15 15 15 15 17 18 18 19 19 20 20 21 2 3 6 10 16 9 16 25 31 32 17 20 9 11 14 12 11 13 22 13 23 24 26 27 28 16 17 29 30 18 19 33 21 34 21 35 36 2 2 1 1 2 1 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 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 5.2517 5.2874 6.0902 -1.5951 -0.3804 5.5606 -4.6118 1.9959 0.9508 3.5963 3.3185 1.2287 2.5513 1.7276 -2.7903 -1.5416 -4.0704 -4.62 -5.8013 -5.7598 -6.3884 4.1294 0.4816 2.7459 -0.5284 2.6554 1.1663 1.1662 -2.7831 -2.7437 5.6474 6.1947 -4.153 -6.2632 -6.1772 -7.309 0.7993 2.119 -0.2674 0.9489 -1.0642 0.961 -0.0331 -1.5642 -0.6407 0.2446 -1.1216 0.7254 1.1681 -3.0334 -1.1431 -0.276 -0.3495 0.0117 0.7451 0.6801 1.0898 -1.8446 1.5051 2.2366 -2.0692 -3.6158 -3.2915 -3.3533 -1.7809 -1.8105 1.9119 0.2803 -0.2602 1.048 0.9234 1.6611 0.0782 0.6924 0.6073 0.084 0.0146 -1.5944 1.1834 -0.0031 0.029 0.0592 0.0119 0.0761 0.0914 -0.0539 0.0117 0.0411 -0.0143 -1.2339 -1.2234 1.1538 -0.011 -0.0201 0.1016 0.1217 -0.0192 -0.074 -0.9581 0.8302 0.9046 -0.8577 -1.9735 -2.0302 -2.1744 -2.1583 2.1253 0.0211 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03A4CDC500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 41.2838 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.615 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17240490225506924697 10411042 1 17835240039785475294 10906281 52 18188789300079541380 11089746 13 17632572764403943041 11796584 16 14764351535362950548 12236239 1 17775282755498059855 12616971 3 16153713158299099535 12730499 353 18335426750660566170 12788726 201 17131278948276668875 13073987 5 18338241466932604155 13631057 29 18127682941478053719 13675066 3 17894919508084425795 13685833 64 10087639321026369573 13955234 65 18336543798951451258 14123256 34 9367352564990130152 14251764 18 18413108364692635801 14528608 73 17988920093678210469 15081414 286 18335145266998865205 15183329 4 17489875920637209772 15188451 53 15575005022199357003 15348495 7 16950569925336601825 15716309 27 11169908377580881537 16079462 125 17968086509038197453 17870717 6 14117515450934773685 18222031 100 13973962099413847043 18335252 98 18410294731960502187 18681886 176 16128362809624124283 19489759 90 15123792877599581673 20281389 69 18260544537221021949 20645477 56 18040712572247079823 20645477 70 18340202978006739415 21033648 29 17386286481495015583 21150785 3 16271920541252492397 21641784 216 18262534597459752324 21709351 56 18338794632254270991 2297311 6 14405182877111971667 23402539 116 17132113550189559825 23402655 69 18272366481784326615 23536379 177 15698005127996585620 23559900 14 18271517693431205249 2767999 5 18411978074416892384 2838139 119 18412536617765627076 2916195 48 18113052744878279377 29717793 49 17203615874102788468 300161 21 18343579638297162955 335352 9 18412825794678885830 34797466 226 14620499165136977971 34934 24 18411694392096283287 3545911 37 18409450293406489859 4072396 5 18336816538343859666 4073 2 18041003968377211715 42630746 31 18342457015724953238 4340502 62 16443061699611852810 5104073 3 18335135427260627458 542803 24 17704071781266180139 543368 44 18131348631444793193 59682541 52 17131847438864586908 59755656 215 18409168775443261158 7495541 125 13407091305277110039 8272917 22 18341614776347801014 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 403.47 16.72 1.88 1 7.3 1.03 -0.17 -7.78 -0.44 -2.09 0.05 0.7 -0.23 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 843.961 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 229 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 90 23 69 44 100 64 37 70 51 29 108 3 104 30 4 50 87 98 34 103 80 94 16 20 49 2 43 26 18 58 93 99 109 102 82 75 52 66 46 28 38 32 74 14 95 40 33 25 47 41 110 11 78 92 5 73 96 97 68 56 79 77 62 106 39 81 15 107 71 27 12 76 105 9 86 101 24 35 10 85 7 36 63 83 67 65 89 13 6 42 48 8 91 19 21 60 72 17 61 57 54 31 55 88 59 53 22 45 84 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 1.45 10 -0.01 11 -0.15 12 -0.15 13 -0.15 14 0.14 15 0.2 16 0.57 17 0.17 18 -0.15 19 -0.15 2 -0.65 20 0.16 21 -0.15 22 0.15 23 0.15 24 0.15 25 0.37 3 -0.65 31 0.42 32 0.42 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.57 5 -0.55 6 -0.98 7 -0.62 8 -0.14 9 0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 6 7 17 18 19 20 21 rings 6 8 9 10 11 12 13 rings 21 0 0 0 0 0 0 0 1 5