@MOLECULE 119026130 49 52 1 SMALL USER_CHARGES @ATOM 1 O1 -0.1174 2.2707 -0.6880 O.3 1 noname -0.2014 2 O2 -3.1492 5.1488 -1.1746 O.3 1 noname -0.1983 3 O3 -3.5864 0.3541 -1.2960 O.3 1 noname -0.1940 4 O4 -5.4176 3.2587 -0.2932 O.3 1 noname -0.3768 5 O5 -0.6575 4.2691 0.1612 O.2 1 noname -0.2514 6 O6 -2.2237 7.0146 -2.1809 O.2 1 noname -0.2521 7 O7 -5.4026 1.3400 -2.1254 O.2 1 noname -0.2411 8 N1 0.5826 -0.5525 -0.7113 N.3 1 noname -0.2902 9 C1 -0.7633 -0.0679 -0.4260 C.3 1 noname 0.0604 10 C2 -3.3425 3.7932 -1.5988 C.3 1 noname 0.1260 11 C3 -1.7839 3.5635 -1.8910 C.3 1 noname 0.0897 12 C4 -0.3176 1.2463 0.2801 C.3 1 noname 0.0879 13 C5 0.9833 0.8638 1.0623 C.3 1 noname -0.0113 14 C6 -1.2490 4.8355 -2.6339 C.3 1 noname 0.0574 15 C7 -4.1368 2.7438 -0.6668 C.3 1 noname 0.1772 16 C8 1.3775 -0.5254 0.5182 C.3 1 noname 0.0018 17 C9 -1.3493 -0.3054 -1.7481 C.2 1 noname -0.0412 18 C10 0.4736 -1.6936 -1.6167 C.3 1 noname 0.0175 19 C11 -0.8749 3.3800 -0.7085 C.2 1 noname 0.1449 20 C12 -4.3033 4.0373 -2.8604 C.3 1 noname -0.0309 21 C13 -0.6230 -1.2242 -2.4012 C.2 1 noname -0.0530 22 C14 -2.1959 5.7747 -1.9909 C.2 1 noname 0.1449 23 C15 -2.6033 0.1462 -2.2937 C.3 1 noname 0.0792 24 C16 -4.3803 1.4499 -1.3826 C.2 1 noname 0.1593 25 C17 -1.3070 4.7443 -4.1643 C.3 1 noname -0.0522 26 C18 -3.6781 2.5053 0.7751 C.3 1 noname -0.0234 27 H1 -1.2772 -0.7032 0.3054 H 1 noname 0.0543 28 H2 -1.6853 2.6591 -2.4958 H 1 noname 0.0449 29 H3 -1.0664 1.5455 1.0219 H 1 noname 0.0630 30 H4 0.8019 0.8079 2.1412 H 1 noname 0.0307 31 H5 1.7929 1.5815 0.8958 H 1 noname 0.0307 32 H6 -0.2003 5.1152 -2.3906 H 1 noname 0.0415 33 H7 1.0786 -1.3327 1.1908 H 1 noname 0.0431 34 H8 2.4435 -0.5850 0.2994 H 1 noname 0.0431 35 H9 0.2047 -2.6196 -1.1054 H 1 noname 0.0475 36 H10 1.3666 -1.8079 -2.2246 H 1 noname 0.0475 37 H11 -4.2906 3.1843 -3.5243 H 1 noname 0.0261 38 H12 -5.3412 4.1542 -2.5727 H 1 noname 0.0261 39 H13 -4.0701 4.9210 -3.4983 H 1 noname 0.0261 40 H14 -0.8112 -1.5815 -3.3129 H 1 noname 0.0590 41 H15 -2.9684 -0.5828 -3.0172 H 1 noname 0.0621 42 H16 -2.4600 1.0801 -2.8373 H 1 noname 0.0621 43 H17 -0.9182 5.6656 -4.5982 H 1 noname 0.0239 44 H18 -2.3402 4.6013 -4.4809 H 1 noname 0.0239 45 H19 -0.7038 3.9013 -4.5012 H 1 noname 0.0239 46 H20 -2.6702 2.0902 0.7718 H 1 noname 0.0266 47 H21 -4.3577 1.8055 1.2615 H 1 noname 0.0266 48 H22 -3.6800 3.4505 1.3180 H 1 noname 0.0266 49 H23 -5.3011 4.0952 0.2039 H 1 noname 0.2117 @BOND 1 1 12 1 2 1 19 1 3 2 10 1 4 2 22 1 5 3 23 1 6 3 24 1 7 15 4 1 8 4 49 1 9 5 19 2 10 6 22 2 11 7 24 2 12 8 9 1 13 8 16 1 14 8 18 1 15 9 12 1 16 9 17 1 17 9 27 1 18 10 11 1 19 10 15 1 20 10 20 1 21 11 14 1 22 11 19 1 23 11 28 1 24 12 13 1 25 12 29 1 26 13 16 1 27 13 30 1 28 13 31 1 29 14 22 1 30 14 25 1 31 14 32 1 32 15 24 1 33 15 26 1 34 16 33 1 35 16 34 1 36 17 21 2 37 17 23 1 38 18 21 1 39 18 35 1 40 18 36 1 41 20 37 1 42 20 38 1 43 20 39 1 44 21 40 1 45 23 41 1 46 23 42 1 47 25 43 1 48 25 44 1 49 25 45 1 50 26 46 1 51 26 47 1 52 26 48 1 @SUBSTRUCTURE 1 noname 1