@MOLECULE 119058001 45 46 1 SMALL USER_CHARGES @ATOM 1 O1 -1.0020 2.2450 -5.1962 O.3 1 noname -0.2872 2 O2 -11.1150 -2.7806 0.2181 O.3 1 noname -0.2762 3 O3 -10.3732 -3.5771 -2.2965 O.3 1 noname -0.2773 4 N1 -4.0763 -1.7749 1.7491 N.3 1 noname -0.3138 5 C1 -2.7519 -1.8881 1.1404 C.3 1 noname 0.0043 6 C2 -2.6737 -0.9745 -0.0844 C.3 1 noname -0.0340 7 C3 -1.2877 -1.0929 -0.7213 C.3 1 noname 0.0040 8 C4 -5.0944 -2.1731 0.7783 C.3 1 noname -0.0005 9 C5 -1.6864 -1.4714 2.1563 C.3 1 noname -0.0497 10 C6 -6.4805 -2.0546 1.4153 C.3 1 noname 0.0126 11 C7 -1.2131 -0.2211 -1.8901 C.2 1 noname -0.0692 12 C8 -7.4972 -2.4523 0.4459 C.2 1 noname -0.0599 13 C9 -0.7810 1.0926 -1.7507 C.2 1 noname -0.0549 14 C10 -1.5741 -0.7049 -3.1422 C.2 1 noname -0.0549 15 C11 -8.8415 -2.4268 0.7985 C.2 1 noname -0.0263 16 C12 -7.1209 -2.8563 -0.8298 C.2 1 noname -0.0662 17 C13 -0.7100 1.9227 -2.8634 C.2 1 noname -0.0340 18 C14 -1.5030 0.1251 -4.2549 C.2 1 noname -0.0340 19 C15 -1.0710 1.4389 -4.1155 C.2 1 noname -0.0098 20 C16 -9.8094 -2.8053 -0.1244 C.2 1 noname 0.0206 21 C17 -8.0888 -3.2349 -1.7527 C.2 1 noname -0.0257 22 C18 -9.4331 -3.2094 -1.4001 C.2 1 noname 0.0147 23 H1 -2.5792 -2.9202 0.8355 H 1 noname 0.0462 24 H2 -3.4328 -1.2713 -0.8081 H 1 noname 0.0285 25 H3 -2.8464 0.0576 0.2206 H 1 noname 0.0285 26 H4 -1.1149 -2.1250 -1.0263 H 1 noname 0.0316 27 H5 -0.5286 -0.7961 0.0024 H 1 noname 0.0316 28 H6 -4.1286 -2.3852 2.5672 H 1 noname 0.1224 29 H7 -5.0387 -1.5222 -0.0942 H 1 noname 0.0431 30 H8 -4.9217 -3.2052 0.4733 H 1 noname 0.0431 31 H9 -0.6990 -1.5558 1.7026 H 1 noname 0.0246 32 H10 -1.8592 -0.4393 2.4613 H 1 noname 0.0246 33 H11 -1.7421 -2.1222 3.0289 H 1 noname 0.0246 34 H12 -6.6532 -1.0225 1.7203 H 1 noname 0.0329 35 H13 -6.5362 -2.7055 2.2879 H 1 noname 0.0329 36 H14 -0.5161 1.4476 -0.8319 H 1 noname 0.0626 37 H15 -1.8911 -1.6690 -3.2444 H 1 noname 0.0626 38 H16 -9.1176 -2.1303 1.7346 H 1 noname 0.0653 39 H17 -6.1344 -2.8750 -1.0886 H 1 noname 0.0626 40 H18 -0.3929 2.8867 -2.7612 H 1 noname 0.0650 41 H19 -1.7680 -0.2299 -5.1737 H 1 noname 0.0650 42 H20 -7.8127 -3.5314 -2.6888 H 1 noname 0.0651 43 H21 -0.6810 3.1299 -4.9237 H 1 noname 0.2181 44 H22 -11.2039 -2.4743 1.1447 H 1 noname 0.2183 45 H23 -9.9404 -3.8309 -3.1383 H 1 noname 0.2183 @BOND 1 1 19 1 2 1 43 1 3 2 20 1 4 2 44 1 5 3 22 1 6 3 45 1 7 4 5 1 8 4 8 1 9 4 28 1 10 5 6 1 11 5 9 1 12 5 23 1 13 6 7 1 14 6 24 1 15 6 25 1 16 7 11 1 17 7 26 1 18 7 27 1 19 8 10 1 20 8 29 1 21 8 30 1 22 9 31 1 23 9 32 1 24 9 33 1 25 10 12 1 26 10 34 1 27 10 35 1 28 11 13 2 29 11 14 1 30 12 15 2 31 12 16 1 32 13 17 1 33 13 36 1 34 14 18 2 35 14 37 1 36 15 20 1 37 15 38 1 38 16 21 2 39 16 39 1 40 17 19 2 41 17 40 1 42 18 19 1 43 18 41 1 44 20 22 2 45 21 22 1 46 21 42 1 @SUBSTRUCTURE 1 noname 1