11957262 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 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 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 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 16 16 17 17 17 18 18 19 20 20 22 23 23 24 24 25 26 26 27 27 28 28 28 29 29 29 30 31 31 32 33 33 33 14 15 19 28 21 29 30 33 9 14 17 15 24 43 22 25 10 13 34 11 15 35 12 16 14 18 20 22 19 36 37 38 39 21 40 21 23 41 42 25 44 26 27 45 30 46 31 47 48 49 50 51 52 53 32 32 54 55 56 57 58 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 9 6 10 13 34 3 1 10 9 11 15 35 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 54 55 56 57 58 -2.5152 0.9152 -2.9931 -4.6604 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-1.9037 -0.0067 -1.7835 -0.7335 0.9664 -2.0613 -0.4407 -0.4801 1.2198 0.4966 -0.8754 0.7872 -1.2576 -2.0463 2.6293 3.1154 3.8746 1.9171 -1.2107 0.4002 -0.9857 -2.5756 -2.3607 -1.4954 1.566 -2.9477 -2.0486 -1.1713 -0.3106 0.1005 -1.5087 1.9804 0.7445 -1.0945 -1.5303 0.1551 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B6740E0000002A Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 131.4651 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.854 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10483366 6 18337373969385547453 11045515 52 18337101384141721853 11101153 10 18115598170569714172 11115154 58 18114173186383004967 11297010 23 16239530801178080756 11315621 246 18272657883179798486 11578080 2 18200858669304353993 11763715 3 18261406593250107788 11991303 11 17972022657291138709 12633046 712 17702943601080181634 12788726 201 18115572773921203267 13004483 165 18338226159020470335 13009979 54 17843693398173703579 13150687 139 17684079193428787149 13690498 29 18411981369273870270 13911987 19 18055065458869945320 14068700 675 17916868049255409531 14556957 393 18041292040444333900 14674994 50 17703211993269699317 14713325 29 18263073336945360343 15131766 46 14276886353739376814 15198563 99 18335416863935963117 15276724 80 18334575720160260917 15878777 1 11353862217747866785 16087824 20 18262796265065112797 17686467 74 18198340857450231664 1813 80 18268439094985198927 20101258 96 18261120693988109248 21703447 108 18264197166841964200 21716022 299 17762903568765985423 23419403 2 17630863054299330233 23559900 14 17977938314013182003 255183 451 18122620819823726455 3380486 77 18195824061874948199 3552219 110 18127989678776510328 376196 1 16814323641391673884 394222 165 10811546751894753879 4409770 3 18340195294425583509 44249763 50 18339911638027972940 469060 322 18337402598751416274 497634 4 17917439735135082456 5080951 261 18058149679591139890 5171179 24 18339636849761980640 531348 171 18264209102592911870 5969126 39 18408601487335468260 6677587 24 16017715389978558069 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 634.83 13.16 5.51 2.26 33.02 3.92 1.22 -9.35 -3.46 -9.88 -4.27 -1.72 0.63 -1.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1384.18 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 343.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 42 80 27 62 10 145 119 93 106 116 110 52 99 121 88 69 4 112 137 63 111 50 98 24 20 115 109 113 140 144 18 126 22 82 53 85 143 129 139 127 122 107 7 2 117 96 16 132 74 67 124 89 12 39 83 72 133 19 94 59 142 91 146 128 34 21 40 100 131 90 92 138 76 5 64 136 97 17 70 141 73 120 51 37 147 23 118 11 114 8 103 134 3 28 125 123 38 135 104 130 47 26 9 77 75 32 87 108 81 95 56 29 1 25 66 36 84 44 71 49 41 15 78 30 58 101 65 43 60 13 46 31 68 57 102 61 45 86 6 79 54 105 35 14 55 48 33 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.57 10 0.2 11 -0.14 12 0.09 13 -0.14 14 0.54 15 0.57 16 -0.15 17 0.3 18 -0.15 19 0.08 2 -0.57 20 -0.15 21 0.08 22 0.16 23 -0.15 24 0.12 25 0.16 26 -0.15 27 -0.15 28 0.28 29 0.28 3 -0.36 30 0.08 31 -0.15 32 -0.15 33 0.28 36 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.36 54 0.15 55 0.15 6 -0.66 7 -0.55 8 -0.62 9 0.44 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 acceptor 6 11 12 16 18 19 21 rings 6 24 26 27 30 31 32 rings 6 6 9 10 11 12 14 rings 6 8 13 20 22 23 25 rings 33 2 0 2 0 0 0 0 1 2