@MOLECULE 101715596 50 51 1 SMALL USER_CHARGES @ATOM 1 O1 2.9226 -0.4249 0.8971 O.3 1 noname -0.3409 2 O2 -0.2564 -0.4456 -1.1293 O.3 1 noname -0.3515 3 O3 5.0024 -0.5734 1.9572 O.3 1 noname -0.3413 4 O4 3.0629 1.8372 -1.2947 O.3 1 noname -0.3873 5 O5 1.9762 -0.8244 -3.3130 O.3 1 noname -0.3860 6 O6 3.9044 2.7029 0.6610 O.3 1 noname -0.3849 7 O7 4.5160 3.3856 3.4181 O.3 1 noname -0.3873 8 O8 4.2345 1.2840 4.9474 O.3 1 noname -0.3874 9 O9 -0.6753 0.1171 1.5588 O.3 1 noname -0.3934 10 O10 3.7962 -2.4568 3.6940 O.3 1 noname -0.3934 11 O11 -1.8806 3.2501 -1.4680 O.2 1 noname -0.2931 12 N1 -0.2374 1.7881 -1.9103 N.3 1 noname -0.0540 13 N2 -2.4572 1.1143 -1.8403 N.3 1 noname -0.0817 14 C1 1.9219 0.1167 -0.0096 C.3 1 noname 0.1178 15 C2 2.5850 0.4948 -1.3706 C.3 1 noname 0.1127 16 C3 0.7237 -0.8809 -0.1525 C.3 1 noname 0.1117 17 C4 4.1377 0.3110 1.1745 C.3 1 noname 0.1869 18 C5 1.6684 0.3793 -2.6116 C.3 1 noname 0.1225 19 C6 3.8796 1.7738 1.7346 C.3 1 noname 0.1334 20 C7 4.9235 2.1799 2.7882 C.3 1 noname 0.1134 21 C8 5.1359 1.0726 3.8708 C.3 1 noname 0.1112 22 C9 0.1716 0.4084 -2.2227 C.3 1 noname 0.1444 23 C10 5.0455 -0.4176 3.3994 C.3 1 noname 0.1124 24 C11 -0.0613 -1.1011 1.1645 C.3 1 noname 0.0722 25 C12 3.8113 -1.0749 4.0205 C.3 1 noname 0.0722 26 C13 -1.5334 2.0789 -1.7332 C.2 1 noname -0.0369 27 H1 1.4989 1.0268 0.4284 H 1 noname 0.0661 28 H2 3.4607 -0.1321 -1.5526 H 1 noname 0.0657 29 H3 1.0812 -1.8798 -0.4372 H 1 noname 0.0656 30 H4 4.7066 0.4389 0.2482 H 1 noname 0.0951 31 H5 1.8965 1.2027 -3.2973 H 1 noname 0.0671 32 H6 2.9082 1.7904 2.2288 H 1 noname 0.0682 33 H7 5.8606 2.2686 2.2386 H 1 noname 0.0658 34 H8 6.1513 1.2547 4.2228 H 1 noname 0.0657 35 H9 -0.3861 0.0825 -3.0986 H 1 noname 0.0810 36 H10 5.8842 -0.9831 3.8054 H 1 noname 0.0657 37 H11 -0.8276 -1.8603 1.0081 H 1 noname 0.0591 38 H12 0.6240 -1.4319 1.9449 H 1 noname 0.0591 39 H13 2.9114 -0.5995 3.6304 H 1 noname 0.0591 40 H14 3.8437 -0.9579 5.1037 H 1 noname 0.0591 41 H15 0.4314 2.4865 -1.8328 H 1 noname 0.1351 42 H16 3.4814 2.0836 -2.1459 H 1 noname 0.2106 43 H17 1.3974 -0.9010 -4.1000 H 1 noname 0.2107 44 H18 3.7451 3.6059 1.0067 H 1 noname 0.2108 45 H19 5.1813 3.6444 4.0895 H 1 noname 0.2106 46 H20 4.4003 2.1647 5.3441 H 1 noname 0.2106 47 H21 -1.1720 -0.0222 2.3921 H 1 noname 0.2101 48 H22 3.0057 -2.8778 4.0918 H 1 noname 0.2101 49 H23 -2.1878 0.2054 -2.0460 H 1 noname 0.1285 50 H24 -3.3954 1.3248 -1.7120 H 1 noname 0.1285 @BOND 1 14 1 1 2 17 1 1 3 2 16 1 4 2 22 1 5 3 17 1 6 3 23 1 7 15 4 1 8 4 42 1 9 18 5 1 10 5 43 1 11 19 6 1 12 6 44 1 13 20 7 1 14 7 45 1 15 21 8 1 16 8 46 1 17 9 24 1 18 9 47 1 19 10 25 1 20 10 48 1 21 11 26 2 22 22 12 1 23 12 26 1 24 12 41 1 25 13 26 1 26 13 49 1 27 13 50 1 28 14 15 1 29 14 16 1 30 14 27 1 31 15 18 1 32 15 28 1 33 16 24 1 34 16 29 1 35 17 19 1 36 17 30 1 37 18 22 1 38 18 31 1 39 19 20 1 40 19 32 1 41 20 21 1 42 20 33 1 43 21 23 1 44 21 34 1 45 22 35 1 46 23 25 1 47 23 36 1 48 24 37 1 49 24 38 1 50 25 39 1 51 25 40 1 @SUBSTRUCTURE 1 noname 1