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36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 -8.0919 -10.9569 -4.1231 8.1475 2.6037 -8.9985 -3.5494 -1.4641 2.6911 10.9994 -9.156 -10.1809 -9.7422 -10.7131 -8.0996 -6.7499 -8.553 -5.8538 -7.6568 -6.3073 -4.4463 -2.1354 0.5871 -0.1167 -1.5261 -0.1385 2.0392 4.0794 0.6074 4.5397 4.9863 6.8136 5.9067 6.3534 9.0187 10.4337 11.0798 12.3908 12.2747 13.007 -9.8337 -8.2059 -9.9429 -10.9576 -9.9704 -9.0353 -10.0123 -11.6594 -6.3953 -9.5985 -5.6566 -3.9086 -2.0185 0.3636 1.074 -0.0849 1.3713 2.1042 3.8438 4.7063 6.2595 7.0003 8.7853 8.9457 10.5893 12.9314 12.7095 14.0282 -3.3445 3.3694 0.748 0.9353 -2.1679 1.3534 -1.244 -2.2905 -0.1537 1.01 2.2245 1.2463 3.5648 2.6389 0.2854 0.5282 -1.0227 -0.5372 -2.0882 -1.8453 -0.2845 -1.2534 -1.2392 -2.2564 -0.1894 -0.1897 -1.2414 0.1234 -3.4112 1.2695 -0.7499 0.669 1.5422 -0.4771 0.0001 0.4819 0.3654 0.82 1.4412 1.3693 1.7332 2.4045 0.7373 0.6745 4.1719 4.1304 3.199 2.5608 1.5504 -1.2499 -2.7093 -2.0348 0.6553 0.6312 -4.0281 -4.0511 -3.0669 0.5361 1.9583 -1.6557 2.4366 -1.1999 -0.0756 -0.9897 -0.0645 0.7464 1.8613 1.7301 -0.3236 -0.144 1.1387 -0.3933 0.998 -0.1638 0.0392 -0.4259 -0.2024 1.2185 1.009 -1.0254 0.5799 -1.3455 -0.0769 0.1783 -0.2461 0.2645 -0.1601 0.0953 0.5296 0.123 0.3031 -0.3213 0.7684 0.8557 0.3946 -0.2509 -0.933 -0.8993 0.3495 -0.3467 -0.9471 0.3016 0.2412 0.11 -1.1102 -1.1983 1.0947 -0.0794 1.7183 1.5236 -1.9669 -0.5028 1.4617 -0.0393 -1.9765 -1.8902 0.2902 -0.4332 0.1895 -0.4871 1.2205 1.3614 -0.1589 -1.4912 -1.6376 -0.6675 -1.3713 0.8682 -1.4535 0.7869 1.3112 -0.2278 -1.977 -2.1371 1.9956 -0.125 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0423D84200000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 148.2648 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 65.975 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10533779 47 14779543444226462608 11061554 47 18410291372120080037 11607047 191 17967814933439559979 12013929 2 17917437541308718078 12522641 33 17703792501218900694 12559415 90 18412259537347445416 12664476 115 17822006532649538980 13553643 46 17676486121321578821 14251764 46 11819268971778673682 14344974 52 17775283920030361138 15061470 23 18411135849517733992 15065858 18 17918275377083999042 15247644 1 9223239547012767840 15890870 6 18413108355507121886 16087824 20 18408604752207211548 21026386 80 17489592212831653613 21362267 313 18336541622051365578 23576562 1 17130686428196574385 24771293 8 18187367628136129199 3092352 35 17894910784236299395 4073 2 18335424540018849683 44280117 145 18339360868839531087 4874694 18 17561369505068022806 5028188 123 18202278130747474247 5381727 24 18337110172257408090 54039377 194 9655575214722270043 57303763 39 8646477523668937512 59521270 166 18413107273186030167 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 767.53 56.3 3.13 1.03 70.25 0.02 0.05 -46.99 5.28 -10.4 0.35 0.58 -0.3 -0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1672.499 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 417 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 2 52 13 43 17 32 40 6 53 9 38 28 35 7 47 37 51 39 42 48 19 50 5 4 24 34 56 8 45 15 23 22 54 27 25 44 30 1 16 57 31 29 12 55 36 26 21 46 11 3 10 20 14 41 33 49 18 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 55 1 -0.19 10 -0.62 11 0.37 12 0.37 13 0.28 14 0.28 15 0.1 16 -0.15 17 -0.15 18 0.09 19 0.19 2 -0.56 20 -0.15 21 0.54 22 0.43 23 0.09 24 0.17 25 -0.15 26 -0.15 27 0.54 28 0.12 29 0.14 3 -0.57 30 -0.15 31 -0.15 32 0.08 33 -0.15 34 -0.15 35 0.42 36 0.17 37 -0.15 38 -0.15 39 0.16 4 -0.36 40 -0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.37 53 0.15 54 0.15 58 0.37 59 0.15 6 -0.84 60 0.15 61 0.15 62 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.55 8 -0.62 9 -0.55 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 1 9 donor 6 10 36 37 38 39 40 rings 6 15 16 17 18 19 20 rings 6 2 6 11 12 13 14 rings 6 28 30 31 32 33 34 rings 6 8 22 23 24 25 26 rings 40 0 0 0 0 0 0 0 1 22