53446034 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 8 8 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 3 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 12 35 12 5 6 7 14 5 8 9 10 15 16 11 12 17 18 19 20 23 24 25 26 27 28 29 30 31 13 21 22 32 33 34 1 1 2 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 1 1 1 1 3 5 6 7 14 3 1 6 3 11 12 17 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 -2.1187 -3.0465 0.1013 2.6903 1.2873 -1.2438 0.0359 2.6845 3.1663 3.6965 -1.8463 -2.2356 -3.1712 0.2737 1.3311 1.073 -1.0808 -0.8999 0.8291 0.099 -1.138 -2.026 2.1048 3.703 2.2706 4.2409 3.0007 2.6757 4.7058 3.7483 3.4109 -3.9626 -3.0622 -3.5069 -2.7559 -1.9098 -0.9251 -0.1089 0.0068 0.6751 0.2048 0.1708 -1.3759 -0.1415 0.9035 1.5788 -0.9116 1.8331 -1.1834 1.6847 0.8226 0.193 -0.2017 -0.3309 1.2416 2.369 1.6648 -2.1138 -1.7739 -1.3191 -0.3584 0.7767 -0.9762 0.4769 1.9005 1.0267 1.1601 1.72 2.8565 -2.6361 -0.9794 0.8486 0.3571 -0.1746 -0.2679 -0.3613 1.8666 -0.8517 1.2778 -0.9254 -0.0062 -0.0662 -0.7173 0.2385 0.1621 -1.3356 -1.4482 2.2961 2.4195 2.087 -0.2807 1.0712 -0.2891 -0.9336 -1.8646 1.3144 1.8511 1.7854 -0.9055 -0.4734 -1.9763 -0.3768 -1.8007 -0.5197 -0.8103 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032F859200000004 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 30.6952 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.777 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10922523 26 18411140190779831814 12138202 97 18341044121459940501 12186901 62 18261402100661516157 12500047 106 18272363136162727276 12716758 59 18271803463063682929 12932764 1 18131913779967639774 13296908 3 16845573149342866038 14325111 11 18040437680964753212 15310529 11 18410016550094365014 15669948 3 18409163328981455685 15775835 57 17458345199996989540 16945 1 18060135444576788144 18186145 218 17632580465628327704 19422 9 17749106677574602866 19873495 37 17822579287606894049 20279233 1 17846205649119699842 20281407 28 18131070484498050475 20645477 56 18411979135353254081 20645477 70 17560234709318045830 20653085 51 18188220792401691256 20871999 31 18340764931516490655 21061003 4 16988569064324663978 21524375 3 18046052762615896941 22169311 21 18060412495921819814 23402539 116 17821726131346015380 23557571 272 18342164605386889424 23559900 14 18130782314416210362 3248919 1 18337101294121501468 58051976 100 18187929408988208830 8030462 33 17240491307801610632 93112 12 18339084787460133036 9939556 21 18261106323206300244 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 255.8 6.2 1.65 1.31 1.67 0.01 0.49 0.7 -1.06 -1.31 -0.53 0.44 -0.18 0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 480.091 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 160 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2012.02.08 4 125 154 148 95 38 187 117 123 105 15 159 136 85 96 34 153 35 118 152 151 70 134 20 167 156 133 140 149 122 66 130 109 170 26 138 25 53 142 104 57 145 60 143 12 45 155 62 116 50 89 107 114 177 55 162 135 126 18 131 101 165 23 180 84 33 93 144 72 90 91 11 63 100 22 171 44 7 169 54 185 79 99 183 52 68 146 189 13 3 27 30 111 76 163 166 112 59 28 92 5 81 17 190 139 103 94 49 77 174 172 161 43 121 127 2 86 164 191 119 41 186 9 24 115 160 75 129 181 87 179 47 39 83 120 158 80 128 147 58 182 32 168 65 184 110 48 8 73 178 74 36 37 64 113 10 102 176 137 173 157 150 97 69 46 188 31 21 1 175 108 14 61 6 124 71 88 98 19 141 67 40 82 132 42 29 56 78 106 16 51 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 5 1 -0.65 12 0.66 2 -0.57 35 0.5 6 0.06 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 1 acceptor 1 13 hydrophobe 1 2 acceptor 1 7 hydrophobe 3 1 2 12 anion 4 4 8 9 10 hydrophobe 5 3 4 5 6 11 hydrophobe 13 2 0 2 0 0 0 0 1 1