68489864 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 8 8 8 7 7 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 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 18 18 19 20 20 21 22 22 22 23 23 23 13 17 22 19 23 9 10 11 6 12 13 7 8 24 9 25 26 10 27 28 29 30 31 32 33 34 35 36 37 38 14 15 39 16 40 17 18 19 20 41 21 21 42 43 44 45 46 47 48 49 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 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 14 13 39 15 40 16 2 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 1.7115 -2.8854 -5.5917 5.8135 2.1535 3.5509 4.254 3.7341 5.713 5.2105 7.2102 1.695 1.3206 -0.1195 -1.052 -2.5028 -3.3665 -3.0085 -4.736 -4.3782 -5.242 -2.5083 -6.9759 4.029 3.7699 4.2173 3.3281 3.1918 6.1494 6.2753 5.7478 5.2785 7.6467 7.822 7.2826 1.9871 0.6182 2.1741 -0.3943 -0.7732 -2.3531 -4.7713 -6.2926 -3.3775 -1.7295 -2.1129 -7.5082 -7.1647 -7.3793 -0.4475 1.7552 1.3303 0.4146 -0.4216 -0.1166 -1.2271 1.2249 -0.8672 1.5039 0.7196 -0.5271 -0.5664 -0.8492 -0.4224 -0.6116 0.4799 -1.9095 0.2738 -2.1155 -1.0239 2.373 1.0305 -0.0494 -1.446 -2.1608 2.0301 1.2804 -1.667 -0.8359 1.6504 2.4447 -0.0681 0.823 1.65 -1.5091 -0.3968 0.2549 -1.4298 0.1651 -2.7742 -3.1265 -1.2606 2.4845 1.796 3.3673 1.986 0.5104 0.4889 -1.1723 -0.4106 -0.0845 -0.8482 1.1101 0.9292 0.1489 0.219 -0.1368 -0.0678 -1.1581 2.4992 -0.0102 0.2623 -0.6024 -0.428 -0.3385 -0.3527 -0.1735 -0.1877 -0.0981 0.817 0.0834 1.9159 -0.8078 0.7244 0.8445 -0.73 -0.7477 0.8059 0.8787 -0.6278 -1.7821 -0.2546 -1.7322 2.8817 2.6061 3.0973 1.1344 -1.474 -0.4247 -0.1301 0.0293 1.4729 1.325 0.5919 0.1353 1.0287 -0.779 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0415128800000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 81.0431 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.452 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18260834779053873257 10366900 7 17703497840512683947 10595046 47 18408603673706046998 106641 1 15647061485811747673 10670039 82 18271808978208535480 10730089 173 18412546513317438469 11315181 36 17895477024677487959 12107183 9 17760642564805872538 12236239 1 18040433286996951078 12390115 104 17845098368471735497 12403259 415 17775278404485316074 12516196 113 12179845004712764838 12596602 18 17967532380641582083 13533116 47 17531801347118910051 13631057 29 17096653295620291651 13668630 136 14836402536335967380 13782708 43 16987991838217150831 14341114 176 18410294709208571532 14341114 328 18187076244042066953 14933364 13 18410295821773867420 15183329 4 18273502256369251512 15575132 122 18040990696986074877 15788980 27 17132112455173262246 17834072 33 18334292080788908750 17844677 252 18341335565113747504 21033648 29 17703212005606156506 21065198 48 18186511094997019499 21267235 1 18339082709244834463 21792961 116 17489316248413910598 220451 1 17894909633179405762 22061861 79 16630528436268489388 221357 26 17632573838357101536 22224240 67 15574716915128489688 2297311 6 18272373100629441039 23402539 116 18412820304993341271 23536379 177 18411136940027892534 23557571 272 18273219711391841829 23559900 14 18272365378130445851 3004659 81 18342176623460095102 335352 9 18413105062010894317 34797466 226 18130233752292033644 3545911 37 18412544297372549357 4073 2 18041003972619541810 4214541 1 18411697677461051383 4340502 62 11386362656510177008 5265222 85 18057047020100716758 542803 24 18259699003978194595 5758199 1 17240484732375511472 59755656 215 17203613657477729342 59755656 520 17530963600715548355 7495541 125 17846493777175001026 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 445.76 17.79 1.91 1.18 6.09 0.37 0.65 3.9 -4.01 -1.91 0.06 1.27 -0.07 -0.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 918.421 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 255.9 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 81 141 66 24 117 106 58 47 147 20 105 122 87 54 83 56 99 7 103 67 8 143 93 88 131 72 120 40 42 101 16 71 115 75 89 10 124 21 108 126 51 74 111 113 43 19 135 37 61 132 100 4 112 142 91 137 80 139 129 22 44 63 11 70 130 123 138 96 41 17 77 29 26 18 118 125 76 30 90 79 6 121 57 33 146 140 109 104 145 3 9 50 78 110 12 69 133 46 134 144 102 127 27 13 97 38 84 128 25 52 94 73 98 92 45 34 36 15 32 85 68 39 59 23 95 107 65 49 82 149 116 86 60 53 48 35 2 64 28 14 5 114 31 148 55 62 136 119 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 26 1 -0.57 10 0.27 11 0.27 12 0.3 13 0.62 14 -0.14 15 -0.18 16 0.03 17 0.08 18 -0.15 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 0.28 23 0.28 3 -0.36 39 0.15 4 -0.81 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.66 6 0.3 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 6 16 17 18 19 20 21 rings 6 4 6 7 8 9 10 rings 23 0 0 0 1 1 0 0 1 1