15051744 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 8 8 8 8 8 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 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 5 6 6 7 7 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 18 19 19 19 20 20 21 21 22 23 24 24 25 26 27 27 27 28 29 29 29 30 30 30 31 31 31 10 13 13 23 16 22 28 23 26 30 26 31 28 11 12 16 14 17 12 13 32 14 33 15 34 35 18 20 19 18 21 22 36 37 38 39 40 24 41 25 27 25 26 42 43 44 45 46 29 47 48 49 50 51 52 53 54 55 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 9 12 13 32 3 1 12 9 11 14 33 3 1 13 1 2 11 15 3 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 1.7021 3.2471 3.9959 -1.7181 2.246 -5.2066 -4.8242 -1.3905 3.2108 0.603 2.3299 1.8132 2.0318 1.0242 0.8658 4.1651 -0.5781 -0.4944 5.5 1.0538 -1.8211 -1.6787 3.206 -2.9828 -2.9116 -4.2998 4.538 -1.5549 -1.6132 -6.4805 -3.978 2.4534 1.5528 0.1708 1.6463 5.4628 5.7993 6.2388 0.2913 2.0556 -1.875 -3.8159 -4.1937 5.3107 4.7685 4.5041 -0.7751 -2.5643 -1.5468 -6.9949 -7.0821 -6.3788 -4.5519 -3.6653 -3.1084 -0.4114 1.0403 -2.3231 2.5076 2.1313 -0.5123 -1.5073 1.4188 -1.7523 -1.2294 -0.6497 -2.0427 0.3255 -2.4385 1.2808 -2.1638 -0.606 0.6831 -2.4051 2.555 -1.2475 1.2954 1.9115 -0.6189 0.6504 -1.3053 2.5831 2.4403 3.8184 -1.1239 -2.3043 -0.1841 -2.588 -3.0627 -3.0488 -2.2263 -3.4423 -1.731 3.3024 2.9421 -2.2367 1.1421 -2.2818 1.8356 3.1466 3.279 4.4164 4.2904 3.7491 -1.2019 -0.4953 -2.1132 -2.5997 -3.2148 -1.741 -1.6377 -0.6878 2.5586 0.7699 -2.461 -1.4699 0.6448 2.8162 0.436 -1.3278 0.6929 0.6016 -0.4356 -0.6149 -0.1198 1.3522 -0.8718 -0.2932 0.7014 0.2668 -0.9881 0.147 -1.735 -0.549 0.0149 -0.682 -1.8786 2.1623 2.7514 -1.6273 1.4635 1.6621 1.4973 -0.3264 -1.2807 -0.3772 0.8747 1.1431 0.4079 0.4305 -1.4378 0.3679 -1.1723 -2.0751 -0.9711 -2.7218 2.3867 2.4925 3.8409 -0.6652 -2.2894 -2.0834 2.3468 0.9427 1.8135 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00E5ABE000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 123.264 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 41.236 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10169797 241 17410198934969939631 10759866 29 18187930650265289262 11007060 377 18118429430243919092 11135609 187 17751368494280989500 11578080 2 18194093310092750308 11763715 3 17558798837479490318 12160290 23 17416135979821255201 12166972 35 18335405851386263535 12293681 160 17838073845821067540 12293681 25 16226629488050418545 12553582 1 17917438678588893295 12592029 89 17750235975233281932 12788726 201 18201449085810164905 12892183 10 17772730707622443370 12930653 34 17415549926758408042 13009979 54 18340771434070609344 13140716 1 17481708554987851495 133893 2 17896057506507914228 13540713 5 18338809913621848404 14068700 675 18266157496630651363 14178342 30 17984143660358671707 14787075 74 17833568051443608455 14955137 171 18411696552923886182 15842332 3 18267040383135317808 1813 80 18115866292366422886 19319366 153 18120376724864306982 20642791 105 18197484139823064421 2132832 1 18337666429992042132 21421861 104 18265073391308613395 23558518 356 17983869873953754039 23559900 14 17894622677945627735 25147074 1 18339369573572077860 3004659 81 18335128778904304303 312423 11 18338531767333852350 394222 165 17968937634032914824 469060 322 17898278408738380986 57527293 21 17831579778587332378 70251023 43 17531799147979355806 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 581.05 10.21 3.86 2.38 5.77 2.08 -0.89 -6.81 1.94 -1.75 -2.08 -0.46 1.38 -4.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1252.028 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 315.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 76 48 8 35 65 38 30 79 33 53 88 21 51 61 27 29 60 22 11 52 37 64 87 36 17 78 58 23 55 39 20 54 69 13 25 80 90 83 50 34 28 67 31 63 15 82 4 32 72 57 85 41 19 14 16 68 77 12 24 81 56 74 86 5 46 59 26 73 3 10 9 42 47 75 62 40 6 44 71 7 18 66 84 2 70 43 45 49 89 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.26 10 -0.49 11 -0.05 12 -0.05 13 0.79 14 0.46 15 -0.17 16 0.57 17 0.1 18 0.03 19 0.06 2 -0.43 20 -0.3 21 -0.15 22 0.08 23 0.66 24 -0.14 25 -0.15 26 0.7 27 0.06 28 0.66 29 0.06 3 -0.57 30 0.28 31 0.28 32 0.1 33 0.1 39 0.15 4 -0.23 40 0.15 41 0.15 42 0.15 5 -0.57 6 -0.56 7 -0.56 8 -0.57 9 -0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 6 1 10 13 15 17 18 rings 6 17 18 21 22 24 25 rings 7 1 9 10 11 12 13 14 rings 31 3 0 3 0 0 0 0 1 1