50878551 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 8 7 7 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 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 9 10 10 10 11 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 20 14 20 6 10 11 8 9 26 5 6 21 22 7 9 23 24 8 12 13 25 16 29 30 17 27 28 14 31 15 32 15 33 19 35 18 34 38 39 36 37 40 41 42 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 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 -3.4801 2.8278 -2.4121 0.6562 -0.6938 1.4869 -1.8082 -2.873 -1.0962 2.8002 3.7408 -2.0138 -4.1383 -3.2741 -4.3186 3.9811 4.1674 3.9277 4.8918 -2.3718 1.1929 0.5538 0.9642 1.5302 -0.5662 -2.9657 3.303 4.6687 2.7172 1.9216 -1.168 -4.9519 -5.2921 4.7094 4.0942 5.7241 4.8254 4.2657 3.3934 -2.7126 -1.5481 -2.0514 -2.576 -0.0336 2.5877 0.6627 1.195 0.4646 0.4626 1.3597 2.4981 -1.4775 0.283 -0.8814 0.9783 -1.2774 -0.3601 -1.9267 1.7184 2.5929 -2.8051 -3.465 1.3471 -0.2785 -0.1929 1.4456 3.3706 3.4327 0.0124 -0.2966 -2.0335 -1.7668 -1.5513 1.6917 -0.6832 2.0611 -1.5139 -3.0923 -3.2487 3.6199 2.3034 -4.4526 -3.1768 -3.569 0.8299 -0.1366 -0.6713 -1.132 -0.8575 0.1504 -0.361 -0.2532 -1.0387 -0.3745 0.9627 0.0084 0.2074 0.4708 0.568 -1.1789 0.9294 1.9133 -0.744 0.7073 -1.8029 -1.6842 0.8588 0.6414 -1.3946 -0.7021 1.9332 0.8795 0.5694 -0.9629 -0.0879 0.2834 0.9293 0.0513 -2.1785 -1.3772 0.2431 1.8298 2.8114 1.0352 1.3693 -0.335 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 0308585700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 43.3377 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.686 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18263622045008956616 10366900 7 18200860889717529648 10369192 42 18198619038103617524 11045977 3 18341612564549991100 11370993 144 18201726123906421377 11405975 8 18271244919947135032 11552529 35 17774160252741887543 12553582 1 17749113287740293739 12633257 1 18057900051416919731 12892183 10 18058738029864741441 13402501 40 18196663899316167830 13533116 47 18273215283438873489 13544592 145 18338800000741812022 13583140 156 18131064969860353764 13757389 114 17044586103291744980 13911882 115 18339930423861309570 14081887 123 18335127734963325544 14289901 80 17846205687663837136 14866123 147 16038875375396295390 17349148 13 16009018493494052592 17804303 29 18337679598429979853 17913733 40 17774711083004046722 1813 80 17095526222833383797 18785283 64 18341604954759609544 20681651 13 16844997030698280479 20693207 138 18339648845609951884 21065198 57 18342175535978268144 21065199 12 18341891913428316864 21650355 55 18262231227024063325 22122407 14 16701750435771161089 221490 88 18341614785633625926 22943178 12 18411692158850238148 23557571 272 18261392295008547336 23559900 14 18408325458493554356 2838139 119 15840141075606671673 49207404 50 18271235123401292696 5104073 3 18413109437506104169 6049 1 18339075991552064836 621550 34 18198337545366015944 6442390 28 18054507187047843840 6823239 73 18410858742253393802 9709674 26 18411133640986366830 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 395.76 10.25 3.68 1.27 5.45 1.68 -0.18 2.84 -2.16 0.88 -0.43 1 -0.44 3.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 821.5 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 228.2 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 1 77 56 50 99 81 85 68 84 36 73 44 22 119 86 57 82 4 34 93 25 37 116 59 112 107 97 38 55 10 135 76 9 98 53 113 60 16 46 125 19 71 63 26 12 20 91 30 61 23 7 117 96 88 87 49 130 104 14 41 24 6 47 105 33 35 120 58 8 94 114 95 29 111 121 110 3 15 108 11 79 131 64 92 118 62 126 51 43 69 65 89 45 74 102 13 127 122 21 133 109 72 48 67 90 100 54 18 42 80 75 115 134 124 39 78 17 52 101 83 106 2 27 5 123 70 28 103 40 31 66 32 132 129 128 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 30 1 -0.36 10 0.41 11 0.41 12 -0.15 13 -0.15 14 0.08 15 -0.15 16 -0.29 17 -0.29 18 -0.3 19 -0.3 2 -0.81 20 0.28 25 0.15 26 0.27 3 0.03 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.18 5 -0.18 6 0.27 8 -0.15 9 -0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 1 acceptor 1 18 hydrophobe 1 19 hydrophobe 1 2 cation 1 3 cation 1 3 donor 5 3 5 7 8 9 rings 6 7 8 12 13 14 15 rings 20 0 0 0 0 0 0 0 1 1