18552651 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 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 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 21 21 22 23 24 24 25 25 26 26 27 27 28 28 29 29 30 31 31 32 32 32 33 34 34 34 14 23 33 22 10 11 12 7 14 46 17 22 52 8 9 35 10 36 37 11 38 39 40 41 42 43 13 44 45 15 16 17 18 47 19 48 21 20 49 20 50 51 23 53 24 28 25 27 26 54 29 32 30 55 31 56 30 34 57 33 61 58 59 60 65 62 63 64 2 1 1 2 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 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 17 6 14 21 23 53 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 -0.8879 -4.5011 -0.6044 3.7352 0.3225 -2.3718 1.6059 2.3372 2.4775 2.8728 3.0086 4.2802 5.4574 -0.8324 6.7484 5.2571 -2.0557 7.839 6.3478 7.6387 -2.764 -1.6222 -3.9547 -2.1093 -3.4622 -3.9184 -1.2125 -4.701 -3.0215 -1.6686 -5.775 -5.3711 -5.6084 -3.4861 1.4195 3.1824 1.6853 1.9133 3.3288 3.4291 2.0351 2.1861 3.6845 4.6356 3.5145 0.276 6.9184 4.2601 8.8442 6.1924 8.488 -3.1751 -2.4266 -4.188 -0.1538 -4.5036 -0.9561 -5.935 -5.5174 -5.8096 -6.5709 -2.6605 -4.2255 -3.924 -6.1606 -2.2745 -1.4931 0.4573 -1.2941 -2.2278 -0.482 -2.5465 -1.2797 -3.3364 -0.4705 -2.4585 -0.4946 0.3341 -2.1173 -0.1873 1.6233 -1.7969 0.5804 2.3911 1.8695 -2.8368 0.5686 -2.704 1.9288 2.1391 3.4159 2.9954 -3.7147 4.4824 4.272 -3.0842 3.6162 -1.7332 5.8581 -3.1723 -1.568 -0.6486 -4.1773 -3.7654 0.3662 -0.0473 -2.1449 -3.0749 -1.1482 0.1396 -2.0381 -1.1911 2.0519 0.1743 3.3965 2.4677 -0.2937 -3.8494 1.3346 2.8508 -4.776 5.0915 2.6801 3.9944 4.3187 -3.5555 6.5784 6.2118 5.874 -0.8583 2.6306 -0.9355 1.5846 -0.3516 0.6568 0.4005 1.2411 1.6915 0.2621 0.506 -0.8755 -1.4485 -1.0077 1.4128 -1.0928 -0.5143 0.6061 -0.6844 -0.1061 -0.1909 0.1289 0.9054 -0.6503 0.5575 0.291 -0.0368 0.4961 -1.2103 -0.0984 0.1679 -1.8825 -0.3197 -1.6857 -0.4477 2.1226 2.331 2.3053 -0.1593 0.8068 0.9375 -0.0636 -1.531 -1.4813 -2.2578 -1.9166 -0.3403 -1.4731 -0.4578 -0.7501 0.2742 0.1262 -0.1889 0.3403 0.3675 0.6951 -1.1478 0.123 -0.2408 -1.3367 0.3965 -2.4408 -0.4439 0.2782 -1.451 -1.9961 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 011B174B00000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.2785 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.748 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190206 1 18335701684934588244 10670039 82 18409166641166112504 11200772 71 18409725128479695357 11297010 23 16895102523412773469 11505856 67 18338792300519987413 11513181 2 18341057298335845550 12788726 201 18335976532497465715 13540713 5 18189041010980981370 13690498 29 18130503119397253551 14068700 675 18264766734748866076 14114211 80 17840033935898636881 14289278 72 7853296500562811610 14556957 393 18336275650856580349 14681490 219 18339640161064870351 14790565 3 17906454321030896417 14932701 244 18409444812643099029 15198563 99 18412544349265962229 15276724 80 18341898463823343759 15289351 153 18335415799907127418 15705408 1 17762873856646501199 15927050 60 18338796710976854569 15968369 153 18264795266369574265 16114785 44 18262255338912058587 23516275 100 17980192312639853832 249057 25 18114727271260488978 255183 451 17840858900891087535 4353968 344 18341894104790273806 508706 21 18336556014249280536 563151 74 14996270410407438482 563151 97 18334580122897709338 5969126 39 18271245031352527703 6036956 94 17900272097834105028 6058803 2 18117823413983657187 6371009 1 18261111941588123652 6608658 132 18410852196196090855 6898599 12 18266176137305765405 7288768 16 17604442799010854760 999808 66 12031526413944267558 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 667.15 17.47 7.17 1.55 29.13 7.64 0.3 4.98 -9.84 -13.32 -0.82 -0.56 -1.43 -2.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1433.615 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 366.4 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 4 38 22 94 54 72 92 69 90 84 97 100 98 99 24 66 95 47 106 101 105 59 28 27 39 31 53 91 61 93 82 73 13 67 60 89 85 83 58 104 80 41 55 68 81 103 30 37 44 86 8 35 96 57 63 12 78 76 52 87 62 70 74 23 79 5 25 88 20 49 29 50 40 42 43 64 45 36 102 48 75 77 11 21 65 32 46 26 51 56 71 1 9 15 10 19 17 18 14 2 34 16 33 3 6 7 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 46 1 -0.57 10 0.27 11 0.27 12 0.41 13 -0.14 14 0.62 15 -0.15 16 -0.15 17 0.12 18 -0.15 19 -0.15 2 -0.28 20 -0.15 21 -0.11 22 0.54 23 0.09 24 0.09 25 -0.15 26 -0.14 27 -0.15 28 -0.15 29 -0.14 3 -0.57 30 -0.15 31 -0.15 32 0.14 33 -0.01 34 0.14 4 -0.81 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.37 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.54 61 0.15 65 0.15 7 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 5 2 23 28 31 33 rings 6 13 15 16 18 19 20 rings 6 24 25 26 27 29 30 rings 6 4 7 8 9 10 11 rings 34 0 0 0 1 1 0 0 1 4