@MOLECULE 71586899 50 49 1 SMALL USER_CHARGES @ATOM 1 O1 3.1186 -5.2268 -8.1716 O.3 1 noname -0.1848 2 O2 3.3453 -2.2117 -8.0458 O.3 1 noname -0.1848 3 O3 0.6796 -5.8035 -9.2721 O.3 1 noname -0.1850 4 O4 2.3545 -1.0048 -5.4869 O.3 1 noname -0.1850 5 O5 -0.9083 -2.6372 -8.5549 O.3 1 noname -0.1891 6 O6 -0.2084 -2.2652 -4.5781 O.3 1 noname -0.1891 7 O7 4.9755 -6.1727 -8.0377 O.3 1 noname -0.2004 8 O8 3.7042 -6.3887 -6.5719 O.2 1 noname -0.2280 9 O9 1.7588 -1.2867 -9.1584 O.3 1 noname -0.2004 10 O10 3.5940 -1.3464 -9.8202 O.2 1 noname -0.2280 11 O11 0.5476 -7.9480 -8.9439 O.3 1 noname -0.2004 12 O12 -0.4133 -6.7898 -7.5984 O.2 1 noname -0.2280 13 O13 3.8238 0.0175 -4.4610 O.3 1 noname -0.2004 14 O14 3.2232 -1.6899 -3.7300 O.2 1 noname -0.2280 15 O15 -1.8067 -0.9429 -7.5756 O.3 1 noname -0.2007 16 O16 -2.3690 -2.7834 -7.0894 O.2 1 noname -0.2284 17 O17 -1.9608 -2.3423 -3.3014 O.3 1 noname -0.2007 18 O18 -1.3364 -4.1297 -4.1339 O.2 1 noname -0.2284 19 N1 4.0624 -5.6186 -7.3612 N.2 1 noname -0.1952 20 N2 2.8291 -1.9650 -9.1971 N.2 1 noname -0.1952 21 N3 0.2679 -6.8003 -8.5561 N.2 1 noname -0.1953 22 N4 3.4112 -1.1506 -4.7395 N.2 1 noname -0.1953 23 N5 -1.4458 -2.1418 -7.3948 N.2 1 noname -0.1969 24 N6 -1.1236 -2.9783 -4.0018 N.2 1 noname -0.1969 25 C1 2.0357 -4.4115 -7.6315 C.3 1 noname 0.1638 26 C2 2.6248 -3.0269 -7.0839 C.3 1 noname 0.1638 27 C3 0.8371 -4.4807 -8.6762 C.3 1 noname 0.1586 28 C4 1.7185 -2.1321 -6.1664 C.3 1 noname 0.1586 29 C5 -0.5517 -3.9693 -8.2125 C.3 1 noname 0.1211 30 C6 0.9057 -2.9673 -5.1514 C.3 1 noname 0.1211 31 H1 1.6482 -4.9583 -6.7747 H 1 noname 0.0703 32 H2 3.4320 -3.3129 -6.4079 H 1 noname 0.0703 33 H3 1.0897 -3.8833 -9.5372 H 1 noname 0.0699 34 H4 0.9840 -1.6690 -6.8169 H 1 noname 0.0699 35 H5 -1.3256 -4.6534 -8.5605 H 1 noname 0.0636 36 H6 -0.6070 -4.0690 -7.1285 H 1 noname 0.0636 37 H7 0.5520 -3.8794 -5.6321 H 1 noname 0.0636 38 H8 1.5637 -3.3210 -4.3576 H 1 noname 0.0636 39 H9 5.3377 -5.5317 -8.6844 H 1 noname 0.2624 40 H10 1.4305 -1.1421 -10.0704 H 1 noname 0.2624 41 H11 1.3959 -7.9296 -9.4342 H 1 noname 0.2624 42 H12 4.0451 0.4920 -5.2895 H 1 noname 0.2624 43 H13 -1.0302 -0.4031 -7.8325 H 1 noname 0.2624 44 H14 -1.5348 -1.5417 -2.9300 H 1 noname 0.2624 45 H15 4.4383 -4.8854 -6.9209 H 1 noname 0.3114 46 H16 2.6713 -2.7688 -9.6392 H 1 noname 0.3114 47 H17 1.0201 -6.7157 -8.0072 H 1 noname 0.3114 48 H18 4.0850 -1.6084 -5.1980 H 1 noname 0.3114 49 H19 -0.8046 -2.1750 -6.7151 H 1 noname 0.3113 50 H20 -0.5477 -3.1724 -3.2913 H 1 noname 0.3113 @BOND 1 1 19 1 2 25 1 1 3 2 20 1 4 26 2 1 5 3 21 1 6 27 3 1 7 4 22 1 8 28 4 1 9 5 23 1 10 5 29 1 11 6 24 1 12 6 30 1 13 7 19 1 14 7 39 1 15 8 19 2 16 9 20 1 17 9 40 1 18 10 20 2 19 11 21 1 20 11 41 1 21 12 21 2 22 13 22 1 23 13 42 1 24 14 22 2 25 15 23 1 26 15 43 1 27 16 23 2 28 17 24 1 29 17 44 1 30 18 24 2 31 19 45 1 32 20 46 1 33 21 47 1 34 22 48 1 35 23 49 1 36 24 50 1 37 25 26 1 38 25 27 1 39 25 31 1 40 26 28 1 41 26 32 1 42 27 29 1 43 27 33 1 44 28 30 1 45 28 34 1 46 29 35 1 47 29 36 1 48 30 37 1 49 30 38 1 @SUBSTRUCTURE 1 noname 1