46861543 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 16 16 9 9 9 9 8 8 8 7 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 2 2 3 4 5 6 7 7 8 8 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 17 18 18 19 19 20 21 21 21 22 23 23 23 25 26 26 27 28 28 28 30 30 30 13 14 12 16 24 29 29 29 22 30 31 48 31 11 14 12 13 32 33 23 15 18 19 20 26 20 22 28 24 34 25 35 36 24 25 29 27 37 38 39 40 27 41 42 43 44 45 31 46 47 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 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 43 44 45 46 47 48 1.0841 4.9128 -3.0301 -5.7825 -5.242 -5.5718 1.2204 -2.3297 -0.6607 1.3993 2.6233 3.7727 2.6495 0.5137 -0.8781 3.8025 2.7594 -1.2936 -1.8085 3.6252 -3.57 2.0708 3.7697 -2.6395 -3.1544 3.1141 2.248 2.5812 -5.0102 -0.1433 -1.0321 3.4278 4.3468 -0.587 -1.5566 4.1602 4.3267 3.4257 4.4655 -3.8645 3.2431 1.7255 2.8661 1.5372 3.1993 -0.274 -0.4366 -2.933 -3.2414 -0.9917 0.5536 -1.5994 0.474 -0.8712 3.6147 4.1155 5.0738 -1.9758 -2.5087 -2.2664 -3.2272 -2.2987 -1.9203 0.3945 2.0501 -0.8445 -2.6308 0.9679 -1.1897 2.5589 -3.9216 -0.4792 -2.2653 0.9035 1.9856 2.6515 -0.8029 3.3983 4.293 -1.9688 -3.1886 -0.2735 -3.4931 0.5711 -3.2234 -4.7493 -4.3434 -2.8351 0.4789 2.3765 3.7088 2.5649 2.1532 3.6448 2.3598 4.6883 1.4063 -0.7315 -1.5064 0.7798 0.4108 -1.2581 -0.0756 0.0308 1.2489 -0.8257 -0.471 -1.3667 0.7059 0.0905 0.0645 -0.5282 0.8889 -0.72 0.8229 0.7311 0.012 -0.2123 1.3718 -0.7466 0.7967 -1.6293 -1.4714 2.2439 -0.015 -0.4329 0.3856 -2.3629 -1.5068 -1.3175 1.4325 1.5912 2.0054 2.0012 0.6395 1.3899 -2.6216 -2.3401 2.2314 2.5629 2.9984 -1.4915 -0.2384 0.5506 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.05 02CB0CE700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 66.3793 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.66 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190206 1 17903677204405444748 10675989 125 18338805623118370248 1100329 8 17617656562545140518 12156800 1 16088362349441767842 12788726 201 18266746770364627351 12925494 130 18410295809722441681 13122387 1 17257091467695650228 13140716 1 18192708071601476486 13402501 40 18335421317822056654 14681490 219 18412267228847746316 14866123 147 17399792705599347966 15351339 4 18262505984624411457 15475509 84 18118398441442889906 15968369 153 17843097252602771653 17093844 170 18339079406014174176 19930381 70 18050570939108523163 20764821 26 18119815698623899136 20905425 154 18268995298008975102 21133410 62 17539128347179674293 21344244 78 18189596281849557570 21860390 5 18271536393740021838 22223350 30 17473240099678042290 23559900 14 18186519908085898543 3014063 31 18410858732967308996 3298306 158 18263072374862175471 338550 245 18191601764982712133 4760202 170 18411972591183741093 508706 21 17967803943192444215 57527573 199 18124311868923289580 653340 110 18268425725189908248 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 593.98 9.78 6.61 1.51 11.12 6.28 -0.2 -4.94 1.15 -1.68 -2.74 -1.02 0.23 0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1255.903 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 339.4 Conformer RMSD 7 2010.09.05 1 Diverse Conformer ID List 6 2012.02.08 1 162 39 156 85 89 149 91 17 23 141 151 153 12 30 61 127 84 87 103 79 50 13 46 104 52 77 29 148 117 83 4 48 68 102 76 147 55 160 26 49 18 36 116 31 96 113 140 56 136 44 99 106 8 130 51 118 53 121 43 159 80 47 135 100 107 38 82 133 155 101 65 86 74 128 6 24 90 41 57 95 142 14 5 105 115 157 32 129 123 120 92 66 144 152 25 112 64 125 108 45 67 15 75 21 131 33 97 124 10 81 88 110 145 70 54 58 62 60 119 7 126 69 20 122 27 94 59 42 111 35 71 98 161 132 109 93 78 154 114 63 16 146 19 3 22 158 37 143 164 2 163 34 40 72 139 150 11 73 137 9 134 138 28 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.08 10 -0.57 11 0.05 12 0.41 13 -0.14 14 0.33 15 0.05 16 0.1 17 -0.14 18 -0.15 19 -0.15 2 -0.33 20 -0.15 21 -0.14 22 0.08 23 0.18 24 0.19 25 -0.15 26 -0.15 27 -0.15 28 0.14 29 1.16 3 -0.19 30 0.34 31 0.66 34 0.15 35 0.15 36 0.15 4 -0.34 40 0.15 41 0.15 42 0.15 48 0.5 5 -0.34 6 -0.34 7 -0.36 8 -0.65 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 10 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 8 9 31 anion 5 1 10 11 13 14 rings 6 15 18 19 21 24 25 rings 6 16 17 20 22 26 27 rings 31 0 0 0 0 0 0 0 1 1