21140023 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 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 5 -1 1 2 3 3 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 12 13 13 16 16 17 17 18 14 15 8 27 19 8 14 19 24 15 19 25 12 11 12 13 11 14 15 20 16 17 21 18 22 18 23 26 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 2 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 -2.3073 -0.0803 0.8586 -4.644 2.2552 -3.4596 -2.3617 1.8023 1.4099 -1.0732 0.1005 2.215 1.8406 -2.3081 -1.0921 3.4508 3.0766 3.8817 -3.5649 0.1524 1.226 4.1018 3.4124 -4.3286 -2.4211 4.845 0.7561 1.2198 -1.2698 2.5252 -0.6601 2.1977 0.271 -0.9564 1.7659 -0.2742 -0.0042 0.2112 0.4903 -1.5309 0.5603 -0.7992 -0.0019 -2.0232 -1.2588 -0.4627 0.7781 -2.14 0.5768 -3.0015 0.6385 -1.494 -1.6415 3.2884 -2.2129 1.1935 -0.0906 1.2819 1.8322 -0.459 1.2202 0.572 -0.7203 -0.5732 -1.1831 0.124 -1.1454 -1.1777 0.6823 0.5434 -0.726 0.1183 0.7206 -2.1105 -1.804 1.1933 -1.0572 -0.8369 2.0807 0.4429 0.5022 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0142923700000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 66.9547 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.926 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11471102 22 18343579638233716716 11582403 64 16605393621542756180 11640471 11 16629961160898184472 12236239 1 16487253262133550982 12403814 3 16845292701211434115 12716301 132 17531230726206223661 13009979 54 15141781939554231048 13134695 92 18201708519210027508 13538477 17 15554445193250662791 13581323 91 17240201032120659286 15219456 202 18335136505502581196 15375462 175 16732985331785552579 15375462 478 17632305531612502489 15653759 3 18187363224813383860 15775835 57 15985106314254386074 16752209 62 16298378081141105683 16945 1 17988636398409142732 17357990 137 16486986127667532628 17804303 29 17822015298092097335 17980427 23 15338818873101046400 1813 80 17058670477633762270 19049666 15 18190171295948549804 19422 9 15140961712527405406 19765921 60 16628552755253947080 20510252 161 17822014194217041109 20645476 183 16558755654328263527 21041028 32 18059583425352390160 21120745 212 15671545776196970852 21639500 275 18059844112734503212 23175994 123 18339927000592825286 23526113 38 18190443975122310814 23559900 14 17748828522602350622 2748010 2 18187914084465626261 31174 14 18340774831062796609 3286 77 18411710884902165947 474 4 17488166274809114352 6049 1 18333729104801991885 7364860 26 17532673414421564300 7615 1 16630228290742096733 77492 1 16630517436551328294 81228 2 17766288570221169948 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 346.72 6.87 1.94 1.55 3.23 0.96 0.2 -1.96 -1.48 -1.71 -0.31 0.87 0.26 1.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 749.466 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 185.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 4 5 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 27 1 -0.57 10 0.03 11 -0.18 12 -0.03 13 -0.15 14 0.62 15 0.62 16 -0.15 17 -0.15 18 -0.15 19 0.69 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.37 25 0.37 26 0.15 27 0.4 3 -0.54 4 -0.57 5 -0.63 6 -0.49 7 -0.49 8 0.81 9 0.03 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 donor 1 7 donor 6 6 7 10 14 15 19 rings 6 9 12 13 16 17 18 rings 19 0 0 0 0 0 0 0 1 5