28558020 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 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 -1 4 -1 8 1 1 2 3 4 5 6 6 6 7 7 8 9 9 9 11 11 11 12 12 12 13 16 16 17 17 18 18 19 20 21 21 22 22 10 14 15 8 8 10 11 14 14 15 18 10 13 15 21 23 24 13 16 17 25 19 26 20 27 19 20 28 29 22 30 31 32 2 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 9 10 15 13 12 25 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 0.2937 4.9202 2.5607 -5.4671 -5.5581 2.6268 3.7376 -4.9649 1.33 1.3342 2.6651 -1.1709 0.1537 3.8203 2.5779 -1.7488 -1.85 -3.6849 -3.0058 -3.107 2.7235 1.8139 3.5417 1.788 0.1078 -1.2313 -1.412 -3.4251 -3.6066 3.5655 1.9163 0.9568 -0.8387 -0.502 3.2069 -1.1136 -0.5563 -0.7117 1.3246 -0.5753 1.2379 -0.1969 -2.1391 1.2229 1.8526 0.0641 2.0174 0.6184 1.2312 0.0311 0.0225 0.6354 -2.954 -3.8774 -2.3594 -2.3961 2.9072 0.6043 1.6988 -0.439 0.6611 -2.801 -4.4449 -4.082 0.3798 0.4571 -0.5574 -0.8965 1.2249 0.4288 -0.0419 0.1195 -0.1046 0.255 0.7872 -0.1887 -0.2964 0.2766 -0.2566 -1.3052 1.0296 0.015 -1.2033 1.1316 -0.4618 -0.7929 1.4053 1.3931 -0.5591 -2.2615 1.9082 -2.0937 2.0966 -1.1321 -1.7114 -0.1609 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01B3C2C400000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 74.371 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.753 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17894639144950331080 12107183 9 17766853727861693641 12236239 1 18059858393638211337 12553582 1 18340475691064984758 12596602 18 17060336361882056843 13009979 54 17773039648724653354 13140716 1 18265328598486861856 13533116 47 18343585144893642579 13583140 156 17631434705677177417 13836976 161 18261677073121167748 13862211 1 18262233323342403586 14386348 63 17385444332370075097 14844126 61 16243492302928892098 14848160 33 18189044322363465938 14863182 85 18409454674405254262 15375462 189 18131626790131835785 15635459 17 18186522081333361274 15848702 151 18335141964717289729 17492 89 18269557143945304531 17818456 19 17700144196793711985 200 152 18410570704192472249 20028762 73 18201152247767747950 20645477 70 18333726927105762613 21197605 99 18047481294471882235 21267235 1 18409735045369374866 21344244 181 18128561374101017774 221490 88 18263642862230012846 2255824 54 18410295847966223028 23557571 272 16950272997537007005 23559900 14 18410004404069439217 23598288 3 17416680250824365893 239999 70 17967250926939260817 2748010 2 17903906769953285788 314194 84 18342737472910361859 33824 294 18334574668040700080 465052 167 17967531281393568632 602551 16 15840981290840566485 7097593 13 18128544751538455265 9709674 26 18334018259312096563 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 408.46 9.8 3.21 1.06 9.47 1.98 -0.02 3.21 1.16 -4.23 -0.85 0.84 0.09 -0.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 880.442 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 222.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 5 4 3 6 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 -0.57 10 0.62 11 0.44 12 0.03 13 -0.18 14 0.37 15 0.77 16 -0.15 17 -0.15 18 0.13 19 -0.15 2 -0.86 20 -0.15 21 -0.29 22 -0.3 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 4 -0.52 5 -0.52 6 -0.42 7 -0.66 8 0.91 9 0.03 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 acceptor 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 7 donor 6 12 16 17 18 19 20 rings 6 6 7 9 10 14 15 rings 22 0 0 0 1 1 0 0 1 1