46861534 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 56 57 58 16 8 8 8 7 7 7 7 7 6 6 6 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 1 2 2 3 4 5 5 5 6 6 6 7 8 8 8 9 10 10 10 11 11 11 12 12 14 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 23 24 24 24 25 25 25 26 26 27 27 28 29 29 30 30 31 32 28 32 19 33 13 33 10 12 13 7 11 16 9 21 33 55 20 15 34 35 13 36 37 17 18 19 24 25 38 27 28 20 26 22 39 23 40 41 42 29 22 23 43 44 47 48 49 45 46 50 30 51 32 52 53 31 54 31 56 57 58 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 1.0743 -6.0948 2.269 -5.2924 1.2488 4.7757 5.8978 -3.8679 6.5914 1.4223 3.7718 -0.0265 2.382 -8.4215 1.0781 4.7112 -0.1739 -1.1539 -7.424 5.8867 -2.5761 -1.4487 -2.4286 -8.2258 -9.8539 3.7715 0.059 1.7099 6.169 4.0648 5.2407 -0.0495 -5.0867 0.8303 2.4524 4.1655 3.7797 -8.2428 0.6806 -1.1032 -7.5869 -7.5619 -1.55 -3.2547 -10.0132 -10.5721 -8.9477 -7.2235 -8.3608 -10.0812 2.8634 -0.5646 2.511 7.0789 -3.9004 3.3643 5.439 -0.7345 -3.7531 1.2178 0.8225 -0.76 -1.1074 0.2468 0.3799 0.9675 1.3887 -2.5935 -0.8274 -0.5905 -0.2807 1.8139 -3.1998 1.1659 0.6933 -1.3568 0.7442 1.8881 0.4441 1.2105 -0.8395 2.1693 1.3457 1.426 -4.1777 -2.8781 2.9422 2.48 3.2252 -4.566 0.359 -3.0195 -2.8633 -1.3527 -1.4807 2.7263 1.3077 -2.3437 0.5138 -0.1737 2.2098 -1.4864 1.126 2.1192 2.9309 2.5707 1.2912 0.4394 0.8444 -4.5833 -2.1713 3.5258 1.9083 2.7228 4.0378 -5.2888 -2.7542 0.0224 1.9586 0.8435 1.084 0.7647 1.491 0.1601 0.9748 1.0844 1.1082 0.8543 1.4171 -0.2585 -0.2454 -0.2423 0.3289 1.15 0.1946 -0.0886 0.3946 0.0991 0.9202 -1.7339 -0.0108 -1.2376 -0.4328 -1.4265 -0.9696 -2.1098 -1.98 -1.75 0.3896 1.9022 1.3355 1.9837 0.234 0.3246 0.061 1.596 1.2544 -0.3903 -0.3168 1.1811 1.0501 -0.3028 -2.0479 -1.9154 -2.3746 -0.5826 -1.3435 0.3538 -1.5876 -0.8766 -0.2248 -2.9052 -2.6744 -2.1704 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.05 02CB0CDE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 88.3751 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.701 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10673678 19 18342452643026142337 10906281 52 18340758295966208763 11181472 205 17460312377752169017 11621639 307 17481133502386777612 12539745 222 9769145016058743454 12539765 74 18343580768095380883 12788726 201 17833547900037810790 13150687 139 18334564751409853870 13383668 262 15647350649275759221 13533116 47 17314241136836093771 13617811 41 18259702311446488817 14117953 113 18411412930426305852 14118638 360 17604430821260000841 14294032 229 18191859033571111394 15392192 104 18407758137202188595 15475509 35 7997965748030930357 15484559 13 18187644721528954790 15840311 113 17704352182485463509 17134984 74 14345794950712616812 17980427 23 17845934022524559551 20554085 129 18259989257883882960 20721686 124 18341895246334423458 20771845 171 18261953046134177887 21716022 299 16952521649266654262 27425 322 18060136514040041258 4112364 45 16343408532332431527 4169191 19 18201721782649864533 439807 62 6483355530355674745 44880568 143 18126290977359119421 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 640.46 21.57 4.9 1.98 51.77 5.94 -0.95 -28.42 -3.41 -4.53 -4.18 -2.08 0.61 -0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1359.075 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 359.5 Conformer RMSD 7 2010.09.05 1.2 Diverse Conformer ID List 6 2012.02.08 1 26 18 94 44 76 101 119 19 114 52 13 67 31 96 42 17 97 56 116 8 46 50 113 105 4 33 98 48 88 78 118 66 30 108 11 23 9 68 79 22 117 24 100 104 89 5 109 47 51 14 112 106 54 60 111 103 34 110 63 35 38 62 59 99 53 57 83 102 21 32 15 10 55 71 80 39 73 90 91 58 27 107 85 74 37 20 82 81 92 41 84 29 65 86 49 40 75 36 25 93 69 12 3 87 95 6 115 61 16 45 72 2 64 28 43 7 70 77 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 42 1 -0.08 10 0.48 11 0.32 12 0.12 13 0.57 15 -0.18 16 -0.15 17 -0.15 18 -0.15 19 0.28 2 -0.43 20 0.23 21 0.12 22 -0.15 23 -0.15 26 -0.15 27 -0.15 28 -0.11 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.11 33 0.78 39 0.15 4 -0.57 40 0.15 43 0.15 44 0.15 5 -0.48 51 0.15 52 0.15 53 0.15 54 0.15 55 0.37 56 0.15 57 0.15 58 0.15 6 0.31 7 -0.42 8 -0.55 9 -0.23 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 3 acceptor 1 4 acceptor 1 8 donor 3 14 24 25 hydrophobe 5 1 15 27 28 32 rings 5 6 7 9 16 20 rings 6 12 17 18 21 22 23 rings 6 16 20 26 29 30 31 rings 33 0 0 0 0 0 0 0 1 2