62156 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 8 8 8 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 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 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 13 13 14 14 14 15 16 16 16 17 17 18 18 19 19 20 20 20 21 21 21 22 22 23 23 24 24 25 25 26 27 27 28 28 29 12 21 12 15 9 10 11 6 13 15 7 8 12 9 30 31 10 32 33 34 35 36 37 14 38 39 18 19 17 40 41 16 20 42 43 24 25 22 44 23 45 46 47 48 49 50 51 26 52 26 53 27 54 28 55 56 29 57 29 58 59 1 1 2 2 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 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 -0.8036 -2.1698 -3.0701 1.5416 -2.6421 -1.2938 -0.7288 -0.3907 0.7576 1.0822 2.9651 -1.4907 -3.2278 3.8266 -3.4284 -4.8446 5.2973 -3.0783 -3.936 -5.6329 -0.9047 -3.637 -4.4947 5.9893 5.9657 -4.3451 7.3497 7.326 8.0179 -1.2557 -0.7947 -0.4765 -0.6841 0.8892 1.1039 1.6509 1.2708 3.2232 3.218 3.6218 3.5855 -5.3862 -4.799 -2.5285 -4.0618 -5.7324 -5.1387 -6.6377 -0.3136 -0.5007 -1.9464 -3.5206 -5.0466 5.4791 5.4371 -4.7802 7.8883 7.8465 9.077 2.7009 1.5219 2.3826 -0.2758 0.2359 0.4755 -0.7645 0.9026 -0.6136 0.9871 -0.1987 1.6036 -1.0847 -0.4676 1.2293 0.7931 -0.4131 -2.0812 -1.3497 1.8833 3.8555 -3.3423 -2.6109 0.7942 -1.5699 -3.6072 0.8447 -1.5192 -0.3118 -0.9868 -1.6543 0.1552 1.8483 0.1466 -1.5678 1.203 1.8241 0.7608 -0.9692 0.2561 -1.4517 0.5222 -0.0742 -1.8847 -0.5812 2.7721 2.1845 1.5268 4.6564 3.6376 4.183 -4.118 -2.817 1.7025 -2.5161 -4.589 1.7848 -2.4197 -0.2724 0.7448 2.1873 -1.1691 0.0399 -0.2616 0.1979 0.8975 -0.9632 1.2348 -0.552 0.3675 1.1727 -0.0443 -0.8669 -0.9178 -1.2828 -0.5379 -1.009 1.128 -1.9924 1.5843 -0.8016 1.3354 -0.6345 -0.1367 0.3705 -0.33 0.1679 0.0712 1.8338 0.26 -1.7661 -1.4333 2.0161 1.6517 -1.4637 0.1287 0.8358 1.1094 -1.6647 -1.2905 -0.3711 -1.9485 -1.9257 1.8858 -1.3604 -2.922 -2.2397 1.1325 2.5775 1.6529 -1.5528 2.2478 -0.9437 -0.0558 0.532 -0.4046 0.4808 0.3086 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000F2CC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 104.0395 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 18408324411217638551 10165383 225 18188485771596175541 10595046 47 18410578392922098458 11315181 36 18410859854644798024 12166972 35 17968663834479501036 12596602 18 18333730230858733778 12788726 201 18056748837426677385 13540713 4 18196073659757310121 13631057 29 18410009974404989530 13690498 29 18262794189873027287 13782708 43 18343023294610461786 14347332 77 18410298051210099076 15064986 266 17987249845363575004 15183329 4 14418127435948383718 15439362 3 17755854226443130965 15461852 350 18260837016837524606 1577012 14 17458068171181504998 16114785 44 17630342839523731481 16992779 147 15968810122277571008 17780758 139 17989215862438445195 18927931 339 17775290468937498766 20771845 35 17199926050519185331 21236236 1 18261112984774786634 21756936 100 15357695258852143013 21781055 127 17983282743392420729 22393880 68 18113890585185813516 23402539 116 17894632548186448166 23559900 14 18341039796338683112 249057 3 18186235117837047573 2838139 119 15213013860763165038 4073 2 17821733836591392346 4409770 3 18410573968873688143 484985 159 18273219716378386379 4938544 92 12967138194016439907 531348 171 18115304467330221434 59755656 520 13984666936285257553 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 569.24 17.75 3.56 1.52 41.05 0.14 -0.22 6.48 4.4 -6.37 -0.78 -2.12 -0.75 1.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1202.227 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 315 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 78 2 42 94 104 55 57 48 23 83 76 66 49 72 47 51 3 92 37 33 96 61 12 98 97 87 45 41 19 84 44 71 85 35 8 28 100 73 26 86 82 99 16 34 13 59 95 81 70 88 75 79 10 77 90 62 105 53 46 9 5 102 15 106 89 54 101 22 58 24 7 103 64 4 25 11 17 67 56 30 43 18 60 65 107 52 93 6 14 91 21 50 31 27 74 29 20 40 38 32 39 80 68 69 36 63 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.43 10 0.27 11 0.27 12 0.66 13 0.12 14 0.14 15 0.57 16 0.06 17 -0.14 18 -0.15 19 -0.15 2 -0.57 21 0.28 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 4 -0.81 44 0.15 45 0.15 5 -0.48 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.36 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 cation 6 13 18 19 22 23 26 rings 6 17 24 25 27 28 29 rings 6 4 6 7 8 9 10 rings 29 0 0 0 0 0 0 0 1 1