49778412 -OEChem-05181314093D 47 50 0 0 0 0 0 0 0999 V2000 -4.3165 4.5588 0.0025 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9104 1.7979 -0.6080 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6224 -3.1659 0.1008 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3401 -1.6199 0.0260 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5340 -3.8464 0.0206 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4280 -3.9858 0.0663 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2518 2.3068 -0.5539 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6840 -1.8936 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3217 -2.8433 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6554 -0.3386 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3067 -0.3868 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7473 -2.8035 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -0.9004 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3826 -1.6143 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7754 -3.2649 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3321 0.9726 0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 -0.8586 -1.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8393 0.0171 1.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7567 1.0185 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6496 0.1008 -1.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8516 0.9766 1.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7392 2.0844 0.6509 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5781 1.1351 -0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4013 3.3071 0.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8123 2.0188 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6443 3.3650 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8030 -4.0762 0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5960 3.3751 0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5882 4.5635 -0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3214 0.4937 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4485 -1.4785 0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6714 -3.8694 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5669 -1.5634 -1.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1523 -0.0063 1.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8867 -4.8465 0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3429 0.1211 -1.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9207 1.6694 1.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7765 2.0349 1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0996 0.3251 -1.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9555 4.1825 1.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1184 -5.1330 0.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9038 3.3238 1.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5491 3.6813 0.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1961 4.1268 0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4971 4.3013 -1.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2860 3.8909 -0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9921 5.5783 -0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 29 1 0 0 0 0 2 25 2 0 0 0 0 3 27 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 9 2 0 0 0 0 5 15 1 0 0 0 0 6 12 1 0 0 0 0 6 27 1 0 0 0 0 6 35 1 0 0 0 0 7 23 1 0 0 0 0 7 26 2 0 0 0 0 8 13 1 0 0 0 0 8 15 2 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 30 1 0 0 0 0 12 14 2 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 22 1 0 0 0 0 16 23 2 0 0 0 0 17 20 1 0 0 0 0 17 33 1 0 0 0 0 18 21 2 0 0 0 0 18 34 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 25 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 24 2 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 26 1 0 0 0 0 24 40 1 0 0 0 0 25 28 1 0 0 0 0 27 41 1 0 0 0 0 28 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 M END > 49778412 > 0.8 > 2 17 12 7 4 15 10 16 9 13 3 14 11 8 6 1 5 > 41 1 -0.36 10 -0.03 11 -0.18 12 0.15 13 0.05 14 -0.15 15 0.08 16 0.03 17 -0.15 18 -0.15 19 0.09 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.16 24 -0.15 25 0.42 26 0.39 27 0.57 28 0.06 29 0.28 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 0.33 40 0.15 41 0.06 5 -0.57 6 -0.54 7 -0.62 8 -0.2 9 0.14 > 6 > 8 1 2 acceptor 1 3 acceptor 1 6 donor 3 4 5 9 cation 5 4 5 8 9 15 rings 6 13 17 18 19 20 21 rings 6 4 9 10 11 12 14 rings 6 7 16 22 23 24 26 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 02F78EEC00000002 > 96.2568 > 40.711 > 559.27 13.02 6.92 0.85 11.59 0.41 -0.02 15.43 -1.82 -10.43 0.12 0.54 0.25 1.09 > 1240.167 > 299.2 > 2 5 10 $$$$