133974 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 8 8 8 8 8 8 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 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 3 4 5 5 6 7 8 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 17 18 18 19 20 21 21 22 23 23 24 24 24 25 26 26 27 28 28 28 30 31 32 32 32 11 15 15 25 21 29 20 22 31 25 29 30 31 13 14 20 16 19 29 49 50 14 15 33 16 34 17 35 36 18 21 37 19 22 23 24 38 39 26 27 40 41 42 43 28 27 44 30 45 46 47 48 32 51 52 53 1 1 1 1 1 1 2 1 1 2 2 2 2 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 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 10 14 15 33 3 1 14 10 13 16 34 3 1 15 1 2 13 17 3 1 17 15 18 21 37 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 -1.1094 -2.2669 0.4141 -3.5384 2.7418 -3.6115 0.7624 4.3393 2.0544 -2.8067 -0.2259 0.6731 -1.6644 -1.5166 -1.252 -0.9301 0.1048 1.2628 1.0579 -3.7576 0.348 2.5176 2.1141 -5.1572 -3.3957 3.5621 3.3609 -4.3632 0.6283 4.4529 2.462 2.7392 -1.5973 -1.3223 -0.2698 -1.7275 0.0617 -0.4609 1.2872 1.9534 -5.8452 -5.2221 -5.4467 4.5312 -4.6438 -5.2649 -3.9148 5.415 0.5566 0.8242 2.1059 2.509 3.7955 -0.5114 -1.2009 -2.6219 3.3379 -0.4472 -0.6874 -4.812 2.5693 1.578 1.6429 0.4893 -4.2068 1.1028 2.1588 -0.324 1.7661 -0.7197 -0.0111 0.5736 2.4138 -2.2375 0.0856 1.2486 1.9801 -1.2834 0.7545 1.3343 -2.2319 -3.9554 2.0333 0.4292 -0.2473 1.3611 3.1818 2.5558 1.6471 -0.4234 -2.778 -2.5021 1.6971 2.8167 1.6627 1.1507 0.8237 -1.862 -2.3 -3.226 2.0693 -3.4629 -5.1437 -1.1325 0.4397 -0.5203 -1.2447 0.6814 -0.5679 1.2515 2.003 -1.1255 0.0505 -2.8849 2.9547 -0.1767 -1.7009 -2.1661 0.505 -0.5342 0.1824 -1.8606 0.841 0.1526 -1.1146 0.4723 0.7885 0.7683 -1.7401 0.131 -0.0789 0.1315 -1.1199 0.5616 -0.817 -1.7792 3.0631 4.3729 1.5532 -0.2458 -2.2361 -2.6044 1.8965 1.2938 1.2881 -2.718 0.2814 -0.9136 0.7817 0.6205 1.551 -0.0536 0.6339 -1.2405 -2.8459 -2.5243 4.4713 5.1921 4.4309 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00020B5600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 111.5965 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 46.321 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10906281 52 18188220887745566059 11578080 2 17769697193658769457 11582403 64 16052889020195302770 12160290 23 18120909944621861239 12633257 1 17896024456444349905 12788726 201 18193563491474007999 12930653 34 18057861633367162107 13140716 1 18337111164014395916 13583140 156 17489577935837848447 14787075 74 16738067472129134482 14856354 85 16736049551034942250 15219462 58 17916572147409523105 15297060 5 18341630229713731697 16752209 62 18339921627340785557 16945 1 18200024191654784487 20642791 239 17546486321409226062 21033648 29 17844219969927779888 23559900 14 18268426837174766695 23566358 27 18192722154704535303 2748010 2 17106200011001083021 34934 24 17606682697580932070 484985 159 14715022890733012778 5265222 85 18270966847397165990 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 590.78 7.61 4.36 2.98 3.69 4.9 2.98 -5.64 0.27 1.05 -2.23 -4.5 -0.3 -1.98 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1282.584 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 316.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 65 52 17 49 92 89 84 5 58 32 85 47 66 51 29 80 57 23 34 90 35 4 67 60 20 50 27 43 3 45 56 91 88 40 16 76 28 39 82 22 96 79 36 93 59 94 8 95 61 24 41 86 83 46 44 26 10 71 42 73 74 31 68 70 87 19 30 15 54 38 81 64 25 33 37 21 63 69 97 55 48 53 6 13 12 18 9 14 7 62 78 72 75 11 77 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.26 10 -0.36 11 -0.49 12 -0.8 13 -0.05 14 -0.05 15 0.65 16 0.46 17 0.14 18 -0.14 19 0.1 2 -0.43 20 0.57 21 0.28 22 0.08 23 -0.15 24 0.06 25 0.66 26 -0.15 27 0.09 28 0.06 29 0.78 3 -0.43 30 0.42 31 0.66 32 0.06 33 0.1 34 0.1 4 -0.57 40 0.15 44 0.15 48 0.06 49 0.37 5 -0.23 50 0.37 6 -0.57 7 -0.57 8 -0.57 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 12 donor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 1 11 15 17 18 19 rings 6 18 19 22 23 26 27 rings 7 1 10 11 13 14 15 16 rings 32 4 0 4 0 0 0 0 1 2