1717870 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 17 17 8 8 8 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 1 2 3 4 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 14 14 15 16 17 17 18 18 19 19 20 21 21 15 16 9 11 13 9 10 11 11 13 25 9 12 13 17 22 23 14 24 15 16 18 19 21 26 20 27 20 28 29 30 31 1 1 2 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 2 1 2 1 1 1 1 1 1 8 9 13 12 24 14 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 -2.3743 -1.7936 1.7767 3.4515 -1.0705 2.6616 1.2058 0.2667 1.6183 4.0092 2.516 -0.796 0.0404 -2.1942 -2.9785 -2.7223 4.5875 -4.3051 -4.049 -4.8403 4.9901 4.6413 3.9826 -0.679 1.0934 4.702 -4.936 -4.4825 -5.8731 5.4101 4.9075 1.0038 -2.0568 -1.4459 2.2152 1.4784 0.3519 1.8018 -0.0538 -0.468 -0.0203 1.4998 -0.7785 1.1286 -0.5058 0.2961 -1.0529 -0.9579 0.5538 -0.7952 0.0082 -2.2026 0.8723 -0.4692 -1.6552 2.6248 -0.5953 1.1779 -1.212 0.209 -2.8321 -2.6138 2.5656 -1.9422 1.4595 -0.9105 -0.9794 0.2647 -0.9165 0.2692 0.7303 0.6841 -0.5428 0.6484 -0.5923 0.2833 1.1062 -0.8818 -0.3265 0.7603 -1.2273 -0.4063 -0.0461 0.7462 1.6836 1.282 -1.5024 -1.3451 1.3882 -2.1329 -0.6756 -0.8229 0.9538 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 001A366E00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 54.123 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 16515683347082742571 10369192 42 16085342356025379428 11370993 70 17275106119544932182 11471102 20 17967529107728919620 11578080 2 18054753356908747625 12107183 9 17126503648870992762 12236239 1 18342738525050450051 12553582 1 18114454570617049010 12596599 1 18338808895651133358 12633257 1 16773807999575473347 12670546 56 17632293454386070850 13140716 1 17823136898995042690 13533116 47 18271805760855407507 14115302 16 17917992793256737266 14739800 52 17345745430189523576 15653759 3 15647330879208887625 15848702 151 18341616975529071654 16945 1 17894903044730761048 17349148 13 17846497041133842231 17357779 13 17822005381017840468 1813 80 18336556997612044990 18186145 218 17386000710728101714 19141452 34 18272647939765966366 19489759 90 16486975063842236875 19784866 140 17677050119172854882 200 152 18410569587321386889 20600515 1 16917067793532998377 20645477 70 18113335340683224630 21267235 1 18260554407155867723 21728266 224 17346306133552892399 22182313 1 17677033712397784404 23175994 123 17458068157669056701 23402539 116 16845285021847046305 23557571 272 15554181301870120872 23559900 14 17203317949111255442 2838139 119 18261385587093337181 3286 77 17774995804443230792 573450 72 17704354351032445915 633830 44 17822288015461569502 77492 1 18341890818649278875 9971528 1 18410852162331886856 9981440 41 17260173918590535544 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 408.34 9.6 2.02 1.63 4.14 0.68 -0.18 2.36 -0.52 0.23 0.41 -0.05 -0.56 -2.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 858.546 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 229.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 3 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 29 1 -0.18 10 0.44 11 0.69 12 -0.18 13 0.62 14 0.03 15 0.18 16 0.18 17 -0.29 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 -0.3 24 0.15 25 0.37 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 4 -0.57 5 -0.57 6 -0.42 7 -0.49 8 0.03 9 0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 6 14 15 16 18 19 20 rings 6 6 7 8 9 11 13 rings 21 0 0 0 1 1 0 0 1 3