@MOLECULE 71586761 45 45 1 SMALL USER_CHARGES @ATOM 1 O1 -2.8857 -4.0289 -2.3045 O.3 1 noname -0.3332 2 O2 -1.0582 -3.9294 -0.8149 O.3 1 noname -0.3416 3 O3 -2.2439 -1.0015 -2.7001 O.3 1 noname -0.3849 4 O4 0.7135 -2.6510 -3.6527 O.3 1 noname -0.3873 5 O5 -1.3052 -3.9569 -5.6657 O.3 1 noname -0.3869 6 O6 0.2083 -6.2998 0.0008 O.3 1 noname -0.3874 7 O7 1.7094 -5.5929 2.1103 O.3 1 noname -0.3878 8 O8 -4.2311 -6.1990 -3.5005 O.3 1 noname -0.2098 9 O9 -2.2744 -6.5524 -4.4416 O.2 1 noname -0.2442 10 O10 -0.1876 -5.4954 4.0486 O.3 1 noname -0.3934 11 O11 -2.3150 -2.0685 2.7003 O.2 1 noname -0.2988 12 N1 -3.0703 -4.7902 2.3033 N.3 1 noname -0.3195 13 C1 -1.2973 -2.0381 -2.4329 C.3 1 noname 0.1334 14 C2 -0.7056 -2.5500 -3.7666 C.3 1 noname 0.1139 15 C3 -1.9949 -3.1418 -1.5985 C.3 1 noname 0.1874 16 C4 -1.2565 -3.9269 -4.2411 C.3 1 noname 0.1186 17 C5 -2.6801 -4.2839 -3.7026 C.3 1 noname 0.1743 18 C6 -1.6457 -4.7514 0.2494 C.3 1 noname 0.1112 19 C7 -0.5015 -5.5605 0.9959 C.3 1 noname 0.1104 20 C8 -2.5765 -3.9404 1.2194 C.3 1 noname 0.0899 21 C9 0.5628 -4.7858 1.8631 C.3 1 noname 0.1056 22 C10 -3.0387 -5.7153 -3.9105 C.2 1 noname 0.1515 23 C11 0.1183 -4.3478 3.2702 C.3 1 noname 0.0718 24 C12 -1.9311 -2.6948 1.6892 C.2 1 noname 0.1365 25 H1 -0.5164 -1.5790 -1.8160 H 1 noname 0.0682 26 H2 -0.9048 -1.8065 -4.5429 H 1 noname 0.0658 27 H3 -2.6285 -2.5562 -0.9375 H 1 noname 0.0951 28 H4 -0.5584 -4.7038 -3.9129 H 1 noname 0.0662 29 H5 -3.4268 -3.6646 -4.2114 H 1 noname 0.0743 30 H6 -2.2615 -5.5073 -0.2667 H 1 noname 0.0653 31 H7 -1.0068 -6.3348 1.5975 H 1 noname 0.0656 32 H8 -3.4706 -3.6416 0.7030 H 1 noname 0.0570 33 H9 0.8585 -3.8680 1.3402 H 1 noname 0.0652 34 H10 -1.7972 -0.2632 -3.1647 H 1 noname 0.2108 35 H11 1.0883 -1.7692 -3.4471 H 1 noname 0.2106 36 H12 -0.4035 -3.8251 -6.0262 H 1 noname 0.2107 37 H13 -0.7663 -3.7158 3.1915 H 1 noname 0.0591 38 H14 0.9229 -3.7887 3.7479 H 1 noname 0.0591 39 H15 -3.6043 -5.5679 1.9102 H 1 noname 0.1191 40 H16 -3.6724 -4.2407 2.9197 H 1 noname 0.1191 41 H17 -1.0973 -2.3314 1.2333 H 1 noname 0.1059 42 H18 -0.4080 -6.9121 -0.4528 H 1 noname 0.2106 43 H19 2.1226 -5.8432 1.2576 H 1 noname 0.2106 44 H20 -4.4344 -7.1481 -3.6527 H 1 noname 0.2214 45 H21 -0.4707 -5.2165 4.9444 H 1 noname 0.2101 @BOND 1 1 15 1 2 1 17 1 3 15 2 1 4 18 2 1 5 13 3 1 6 3 34 1 7 14 4 1 8 4 35 1 9 16 5 1 10 5 36 1 11 19 6 1 12 6 42 1 13 21 7 1 14 7 43 1 15 8 22 1 16 8 44 1 17 9 22 2 18 10 23 1 19 10 45 1 20 11 24 2 21 20 12 1 22 12 39 1 23 12 40 1 24 13 14 1 25 13 15 1 26 13 25 1 27 14 16 1 28 14 26 1 29 15 27 1 30 16 17 1 31 16 28 1 32 17 22 1 33 17 29 1 34 18 19 1 35 18 20 1 36 18 30 1 37 19 21 1 38 19 31 1 39 20 24 1 40 20 32 1 41 21 23 1 42 21 33 1 43 23 37 1 44 23 38 1 45 24 41 1 @SUBSTRUCTURE 1 noname 1