11534837 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 17 9 9 9 9 9 9 9 8 8 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 2 3 4 5 6 7 8 9 9 10 11 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 18 19 19 19 21 21 22 23 24 25 26 27 27 27 18 20 20 20 22 23 24 25 17 19 17 12 13 14 15 13 16 28 17 29 30 31 32 33 34 35 18 36 20 21 37 38 22 23 25 24 26 26 27 39 40 41 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 12 11 13 16 28 1 1 13 11 17 12 29 2 1 16 12 36 18 1 20 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 -0.7726 -0.684 -2.8445 -1.681 1.2185 2.4841 4.8735 3.6079 -0.4366 -2.0679 -4.0779 -3.2893 -2.6022 -4.6218 -4.9611 -3.0237 -1.6888 -1.9975 0.5086 -1.8033 1.8198 2.1108 2.7549 3.9812 3.3372 4.2724 5.5835 -3.4228 -2.259 -5.6168 -4.039 -4.7484 -5.0858 -4.5559 -5.9518 -3.7683 0.1465 0.6178 6.3195 5.4932 5.9625 -1.251 -3.4906 -3.6847 -2.6245 -1.5735 2.9634 2.1633 -2.3737 1.2698 1.9222 1.6202 0.5295 1.7696 1.3431 2.5015 -0.718 1.6675 -1.5648 1.1447 -2.8283 0.7056 -0.6542 1.6547 1.2439 -1.0649 -0.1158 -0.5549 0.4164 2.4549 0.8896 0.6745 2.2825 3.4776 2.6753 2.0503 -1.0458 0.4166 2.1063 -0.6554 -1.517 0.1631 -1.7851 -0.2221 0.0051 1.5074 0.9372 0.342 -0.6766 -0.081 0.1568 1.6608 -0.4523 -1.1157 -0.6401 0.909 -1.2716 -0.4152 0.5266 -0.5992 1.2122 0.1698 0.6532 0.5432 0.2403 -0.2824 0.0207 -0.392 -0.951 -2.1876 -1.4099 0.8224 1.5471 1.4603 -0.7907 -2.2747 -1.392 0.3073 1.9491 1.7291 -0.1471 -1.4665 -1.686 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B001F500000010 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 51.0384 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18268429203664823622 10759866 29 18411983576823737444 107951 10 18335421249108134007 12592029 89 18192986016378996105 12633257 1 18335970970440762750 12788726 201 17560244604564564864 13631057 29 18125159596034172340 138480 1 17257929300215109567 13944108 23 17470153761854488365 14251757 5 18411984675765581194 14787075 74 18343293761485246551 14790565 3 18196378022282847561 20645476 183 18335413569769613341 20775438 99 16404452567551237727 21033648 29 18262503811055046341 221357 26 18197214956420431782 221490 88 18268996556540010904 22393880 68 18410859901952670580 23227448 37 18335702770986301205 23559900 14 18272644667401781096 27425 322 17385446522661289517 3298306 158 18120925123563526733 4058900 60 18118971278690399745 469060 322 15792298231883431227 474 4 18197211448006637655 5048184 11 18335133176824039261 5309563 4 17618502524726294855 6287921 2 17899981830848122020 70251023 43 17482816167271971415 9709674 26 18270110348285128236 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 494.86 10.21 3.74 1.26 5.22 2.77 0.02 -4.65 2.86 -1.85 -0.31 -0.67 -0.07 0.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1049.109 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 280.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 16 22 66 95 62 10 92 28 65 50 36 12 48 72 8 83 7 44 69 56 74 29 51 9 70 11 60 94 71 81 57 96 68 87 90 61 4 73 6 20 26 46 23 25 67 49 63 43 59 53 54 58 35 89 15 45 41 13 80 31 33 77 82 1 21 39 47 79 76 3 42 2 78 85 5 27 37 84 75 14 40 30 52 19 91 34 88 55 32 18 17 24 38 93 86 64 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.14 10 -0.57 11 -0.19 12 -0.06 13 -0.1 14 0.09 15 0.09 16 -0.19 17 0.72 19 0.42 2 -0.34 20 1.16 21 -0.14 22 0.19 23 0.19 24 0.19 25 0.19 26 -0.14 27 0.14 28 0.1 29 0.1 3 -0.34 36 0.15 4 -0.34 5 -0.19 6 -0.19 7 -0.19 8 -0.19 9 -0.43 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 10 acceptor 3 11 14 15 hydrophobe 6 21 22 23 24 25 26 rings 27 2 2 0 1 1 0 0 1 1