@MOLECULE 119026213 50 51 1 SMALL USER_CHARGES @ATOM 1 O1 1.6178 -3.4323 -1.3510 O.3 1 noname -0.3409 2 O2 -0.4603 -0.3132 -1.0974 O.3 1 noname -0.3515 3 O3 2.7950 -5.4004 -1.7750 O.3 1 noname -0.3413 4 O4 3.0805 -1.0534 -2.8556 O.3 1 noname -0.3873 5 O5 -0.1544 -0.6863 -4.1745 O.3 1 noname -0.3860 6 O6 4.6882 -2.2439 -1.7102 O.3 1 noname -0.3849 7 O7 6.1885 -3.8490 0.2122 O.3 1 noname -0.3873 8 O8 4.7169 -5.6938 1.2709 O.3 1 noname -0.3874 9 O9 0.4204 -1.2414 1.3770 O.3 1 noname -0.3934 10 O10 1.0173 -6.5294 0.1088 O.3 1 noname -0.3934 11 O11 -2.0595 3.2414 -2.1004 O.2 1 noname -0.2931 12 N1 -0.6960 1.5156 -2.5428 N.3 1 noname -0.0540 13 N2 -0.9554 2.3169 -0.3800 N.3 1 noname -0.0817 14 C1 1.3690 -1.9942 -1.4019 C.3 1 noname 0.1178 15 C2 1.7152 -1.4391 -2.8271 C.3 1 noname 0.1127 16 C3 -0.0949 -1.6996 -0.9445 C.3 1 noname 0.1117 17 C4 2.9233 -3.9381 -1.7536 C.3 1 noname 0.1869 18 C5 0.8545 -0.2306 -3.2752 C.3 1 noname 0.1225 19 C6 4.1345 -3.3163 -0.9621 C.3 1 noname 0.1334 20 C7 5.2300 -4.3775 -0.6925 C.3 1 noname 0.1134 21 C8 4.6936 -5.7162 -0.1487 C.3 1 noname 0.1112 22 C9 0.2442 0.5058 -2.0559 C.3 1 noname 0.1444 23 C10 3.2750 -6.1429 -0.6389 C.3 1 noname 0.1124 24 C11 -0.3654 -2.0680 0.5310 C.3 1 noname 0.0722 25 C12 2.2769 -6.0137 0.5135 C.3 1 noname 0.0722 26 C13 -1.2562 2.3787 -1.6844 C.2 1 noname -0.0369 27 H1 2.0168 -1.4919 -0.6773 H 1 noname 0.0661 28 H2 1.5904 -2.2203 -3.5765 H 1 noname 0.0657 29 H3 -0.8018 -2.3061 -1.5220 H 1 noname 0.0656 30 H4 3.1090 -3.7077 -2.8160 H 1 noname 0.0951 31 H5 1.5033 0.4523 -3.8301 H 1 noname 0.0671 32 H6 3.7804 -2.9663 0.0076 H 1 noname 0.0682 33 H7 5.6451 -4.5946 -1.6767 H 1 noname 0.0658 34 H8 5.4174 -6.4491 -0.5053 H 1 noname 0.0657 35 H9 1.0599 1.0303 -1.5368 H 1 noname 0.0810 36 H10 3.2749 -7.2076 -0.8726 H 1 noname 0.0657 37 H11 -1.4214 -1.9178 0.7553 H 1 noname 0.0591 38 H12 -0.1034 -3.1127 0.6986 H 1 noname 0.0591 39 H13 2.1693 -4.9635 0.7849 H 1 noname 0.0591 40 H14 2.6404 -6.5759 1.3737 H 1 noname 0.0591 41 H15 -0.9137 1.5603 -3.4870 H 1 noname 0.1351 42 H16 3.3031 -0.7053 -3.7443 H 1 noname 0.2106 43 H17 -0.7211 -1.3459 -3.7226 H 1 noname 0.2107 44 H18 5.4420 -1.8569 -1.2177 H 1 noname 0.2108 45 H19 6.8816 -4.5205 0.3827 H 1 noname 0.2106 46 H20 5.6372 -5.5607 1.5804 H 1 noname 0.2106 47 H21 0.2488 -1.4752 2.3131 H 1 noname 0.2101 48 H22 0.3780 -6.4467 0.8470 H 1 noname 0.2101 49 H23 -0.3321 1.6474 -0.0572 H 1 noname 0.1285 50 H24 -1.3610 2.9417 0.2413 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