4768 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 17 8 7 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 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 10 7 13 4 5 6 7 8 22 9 23 24 10 25 26 27 28 29 30 31 11 12 32 33 14 34 15 35 17 18 16 36 16 37 38 19 39 20 40 21 41 21 42 43 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 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 4 3 7 8 22 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 -4.0444 1.756 -0.9943 -0.2503 -0.9794 -2.3699 1.2152 -0.88 -1.6857 -2.3736 -0.9669 -3.0455 2.7824 -1.6211 -3.6999 -2.9875 3.6471 2.9486 4.6916 3.9931 4.8645 -0.2118 -1.456 0.0332 -2.8697 -2.9834 1.3367 1.7732 -0.3445 -0.7801 -1.9248 -1.9537 -1.8603 0.0971 -3.6123 -1.0667 -4.7632 -3.4969 3.5693 2.271 5.3751 4.1276 5.6787 3.0106 1.3842 1.1018 2.2746 0.0566 1.4675 1.8917 2.8313 -1.1904 2.573 -2.1796 -1.3332 0.4835 -3.3351 -2.4886 -3.4894 0.5552 -0.4939 -0.3625 -1.4115 -1.3458 3.0504 0.3599 -0.2612 0.625 1.7367 1.2136 2.8043 3.7501 2.1757 3.1322 3.5158 2.2706 -2.0691 -0.5705 -4.114 -2.6105 -4.3893 1.3241 -0.5494 -0.3071 -2.1773 -2.0592 1.7476 0.4851 -0.063 -0.5194 -1.0859 0.2736 -0.7286 -1.7967 -0.6242 1.318 0.0324 -0.8619 0.3744 0.4598 -0.4344 0.2265 -0.712 1.349 -0.8252 1.236 0.1488 0.2496 -2.0257 -1.3519 0.7637 -0.5937 -1.5807 -0.9794 -2.0707 -2.6664 -1.6894 0.9674 2.2364 0.2219 -1.3884 0.9749 -0.6189 0.5587 -1.4744 2.1963 -1.6675 1.9943 0.0615 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000012A000000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 68.5059 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18410573985774450286 1100329 8 18411983576955878913 12506688 2 17904477755204870891 12553582 1 18260822747985573474 12633257 1 18268990895535854824 12788726 201 18198638798561603481 13134695 92 17697308878749269895 13533116 47 17401488646888909299 13631057 29 18338234994306086644 14866123 147 18340207380189819323 15420108 30 17768531587064508081 16752209 62 18190716713893032607 17818456 19 18270410515618926539 19591789 44 17834962970811200807 20261772 1 18263088725517964640 20291156 8 18263358260432851174 20681677 155 18270405988734037056 21634736 98 18187080711245878422 22956985 138 17326068252223583083 23558518 356 18337401559358956328 23559900 14 18192982949091695764 266924 78 16521623110965621741 314173 41 17972033905757862254 345986 75 18265324187487312731 5104073 3 18270385136999930226 5385378 56 17478340729898719793 5486654 36 18409173216196722320 58807428 26 18125450704828444817 81228 2 18337378435302241081 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 423.19 8.63 4.49 1.43 8.92 1.13 -0.14 2.43 -1.85 -6.47 -0.54 -0.35 -0.94 -1.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 869.732 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 244.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 37 53 43 12 79 80 24 94 99 89 74 14 10 18 57 67 51 40 20 95 104 76 86 84 19 81 83 90 73 87 92 44 33 26 93 97 38 30 62 25 54 66 109 65 7 27 55 69 78 48 31 110 46 70 47 21 11 61 4 58 35 85 111 77 75 41 3 68 29 56 59 39 71 113 13 32 28 107 22 63 101 88 64 17 45 15 1 72 16 82 102 5 98 60 49 108 106 34 9 36 91 103 112 52 23 50 6 96 100 8 105 42 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.29 10 0.29 11 -0.15 12 -0.15 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 3 -0.81 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.27 40 0.15 41 0.15 42 0.15 43 0.15 5 0.41 6 0.27 7 0.28 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 acceptor 1 3 cation 6 13 17 18 19 20 21 rings 6 9 11 12 14 15 16 rings 21 1 0 1 0 0 0 0 1 1