65277535 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 16 7 7 7 7 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 2 2 2 3 3 3 4 4 5 6 6 6 7 7 8 8 10 10 11 11 12 12 12 12 13 13 13 15 15 16 16 17 18 18 18 5 9 6 9 22 8 29 30 9 14 14 7 8 19 10 11 20 21 15 25 16 26 13 14 23 24 18 27 28 17 31 17 32 33 34 35 36 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 6 2 7 8 19 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 2.0342 -0.4407 -2.1558 1.4079 3.2931 -1.4584 -1.9065 -2.6189 0.8815 -2.2963 -1.9356 3.6096 3.9408 2.7581 -2.7151 -2.3544 -2.7442 2.7005 -1.0108 -3.1137 -3.3746 -0.7454 3.1177 4.5481 -2.2799 -1.659 4.4833 4.6085 -2.9374 -1.471 -3.0191 -2.3817 -3.0713 2.1197 2.0521 2.9891 1.8526 1.6654 3.5784 0.4932 1.0174 1.2132 -0.1682 2.2346 1.2886 -1.0442 -0.5842 -0.4641 -1.8281 0.378 -2.3362 -1.8761 -2.7522 -2.6682 1.2056 2.2698 1.9251 2.2541 -0.6282 0.0605 -0.7322 0.0775 -1.6834 -2.3769 4.2296 3.8883 -3.0181 -2.1989 -3.7577 -2.807 -2.2113 -3.6576 -1.5278 -0.4683 0.8359 0.5168 -0.8079 0.4748 0.1352 0.4966 -0.3883 1.1483 -1.1958 1.0898 0.4512 0.2322 0.8305 -1.5138 -0.5006 0.1913 1.4792 -0.482 1.2276 -1.2392 2.0565 1.3082 2.1892 -2.0118 -0.4907 1.1257 0.7762 0.1479 1.6192 -2.5504 -0.7483 1.1088 -0.5626 -0.178 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03E40E5F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 26.1366 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.83 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18411142437290651830 11578080 2 17916011546666596089 12500047 106 18127120884365574816 12553582 1 18196095666526007051 12788726 201 18341061791134964945 128993 33 10303537259588108042 13583140 156 17345732158729411784 13911987 19 17322681133170634260 14178342 30 18337380566085840704 14251705 54 18262234546701642714 14787075 74 17697881724213175040 15003188 3 17051625755762418438 15099037 8 18335137617862382336 15375462 189 18050015681394069227 19141452 34 18193833735327257570 20197701 30 18051682257934315861 20291156 8 18337955713319419654 20361792 2 17912649308801264429 20442098 301 18413392033828175790 20645477 70 17897434223588185639 21524375 3 18053663569218558009 21731516 1 18127696134793763975 23500284 5 18337392750623274515 23559900 14 18340188791613651336 23598288 3 18341345464918757445 23598291 2 18115038406769518700 23728640 28 18269551650581484219 463206 1 17978495756990666647 5262128 65 18113615720385532058 603831 33 18193002727659057404 6992083 37 18189900824799799492 7097593 13 18336554828331969104 81228 2 18339349838593141193 90316 7 18200604712620217505 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 354.36 6.68 3.72 1.31 4.47 0.54 -0.32 -3.24 0.72 -1.87 0.3 -0.25 0.01 -1.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 720.126 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 208 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 18 34 177 58 13 141 52 149 25 45 172 140 91 174 86 96 85 63 103 119 153 113 139 170 20 147 162 118 128 72 165 95 78 166 134 100 151 73 12 114 82 129 71 101 59 99 83 66 160 60 53 150 124 98 156 44 111 158 75 6 36 76 117 144 159 126 157 65 19 179 22 142 148 143 77 39 54 23 146 168 88 49 50 24 97 131 173 74 67 55 30 138 116 102 9 87 31 154 178 107 137 120 104 110 89 8 46 169 28 123 136 167 38 161 35 84 14 32 90 56 135 152 3 164 40 175 145 61 42 81 64 125 41 17 112 171 48 16 29 33 2 37 62 5 92 7 176 15 93 80 10 11 122 127 132 21 108 115 79 51 133 57 68 26 69 109 47 121 163 130 4 106 155 94 27 105 43 70 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 0.18 10 -0.15 11 -0.15 12 0.18 14 0.34 15 -0.15 16 -0.15 17 -0.15 2 -0.85 22 0.4 25 0.15 26 0.15 29 0.36 3 -0.99 30 0.36 31 0.15 32 0.15 33 0.15 4 -0.57 5 -0.51 6 0.51 7 -0.14 8 0.27 9 0.46 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 18 hydrophobe 1 2 donor 1 3 cation 1 3 donor 3 2 4 9 cation 3 4 5 14 cation 5 1 4 5 9 14 rings 6 7 10 11 15 16 17 rings 18 1 0 1 0 0 0 0 1 3