107950 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 9 9 9 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 2 3 4 4 4 5 6 6 7 8 8 8 9 10 11 11 12 12 13 13 14 15 16 16 17 17 18 20 20 20 19 19 19 5 10 14 9 7 10 14 9 11 16 12 15 13 21 15 22 17 19 20 23 18 24 18 25 26 27 28 29 1 1 1 1 1 1 2 1 2 2 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 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 -3.5818 -5.1446 -3.7248 2.6592 1.3115 4.7341 4.7244 -0.6821 0.7883 3.4908 -1.5311 1.5677 -2.9108 3.4773 2.8949 -1.2068 -3.4386 -2.5865 -3.8223 2.9811 -1.1334 1.0874 3.5116 -0.5791 -4.5102 -2.9974 3.8089 2.2756 2.478 -2.1728 -0.8211 -1.6338 -0.4274 -0.3906 0.175 -1.1604 0.9499 0.7793 0.6061 -0.1297 1.988 0.0309 -1.5035 1.8549 2.1896 1.2708 2.3501 -1.1233 -2.832 -1.0998 2.9267 2.6888 3.0456 1.415 3.3132 -3.5428 -3.2245 -2.7824 0.6073 -0.0704 -1.4945 0.0785 0.2269 -0.3155 0.0334 0.1257 -0.0085 -0.2856 -0.1085 -0.4304 0.0178 0.264 -0.5506 0.4857 0.378 0.6119 -0.2314 0.6661 -0.3969 -0.671 -0.866 0.7129 0.4835 0.9008 0.7517 -0.0731 1.6368 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001A5AE00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 42.9927 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 33.062 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18342455920165037517 10616163 171 18413111636577312495 11806522 49 18408604773238715284 12107183 9 17690282612188834648 12553582 1 18271516602372413703 13167823 11 18412265021266139332 13544653 18 18336831995567004841 13583140 156 17845916468982781568 14178342 30 18266726992556817640 14576447 43 18409167718902255790 14965852 173 18411419466765279601 15099037 8 18411138013263307993 15196674 1 18410576167364362472 15352361 1 18410012139009919163 15442244 35 18265616485564980040 17357779 13 16950277403762067636 17492 89 18411703140718201679 17857418 61 18410288103554158139 18186145 218 17312818303463006009 19050596 39 18411986844766549664 19141452 34 18193278490049851520 19422 9 18410859849664151916 200 152 18410572907352231613 20261772 1 17846777442237074630 20281475 54 18336264531587150688 20291156 8 18411698781251887084 20645477 70 18113616828439322674 21054139 6 18335706074617888230 21267235 1 18411147938816424543 21634736 98 18337109063495715694 21673915 165 18410855447654969970 221490 88 18262807383558444584 2255824 54 18260838124443396412 22646028 1 18410856551145014892 22646028 28 18412262839333095205 23402539 116 18408038494337499500 235170 7 17168412870087377439 23559900 14 18410848893187061128 23598288 3 18131630084704249997 2871803 45 18334290980923781638 3004659 81 18259979401118509087 312423 11 18338251425991468796 4214541 1 18339081492930352121 4283 87 18409440380205791466 46194498 28 17096644495131360815 4921388 177 16443355320682204051 5104073 3 18342459231442717144 559249 180 18338231540682888521 58051976 100 18410295774476824085 602551 16 16199861886162425318 633830 44 16733277746012824020 67856867 119 18337388344346245912 9709674 26 18410019805785512162 9981440 41 17759244389885562480 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 369.85 9.79 2.74 0.79 0.03 0.5 -0.09 4.5 -0.55 0.12 0.29 0.3 0.1 -1.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 817.85 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 200.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 6 2 3 5 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 26 1 -0.34 10 0.14 11 -0.15 12 -0.14 13 -0.14 14 0.01 15 -0.11 16 -0.15 17 -0.15 18 -0.15 19 1.16 2 -0.34 20 0.18 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 3 -0.34 4 0.51 5 -0.65 6 -0.34 7 -0.34 8 0.09 9 0.35 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 5 acceptor 3 4 6 10 cation 3 4 7 14 cation 5 4 6 7 10 14 rings 6 4 5 9 10 12 15 rings 6 8 11 13 16 17 18 rings 20 0 0 0 0 0 0 0 1 1