@MOLECULE 21033 71 75 1 SMALL USER_CHARGES @ATOM 1 O1 3.5490 2.4421 -2.0246 O.2 1 noname -0.2567 2 C1 2.3841 2.2615 -1.6087 C.2 1 noname 0.1066 3 O2 1.4759 1.2934 -2.1449 O.3 1 noname -0.2022 4 C2 1.7810 3.0029 -0.5249 C.2 1 noname 0.0668 5 C3 1.2321 0.3277 -1.1116 C.3 1 noname 0.1011 6 C4 1.9453 4.3174 -0.7558 C.2 1 noname -0.0805 7 C5 1.2330 2.1749 0.5950 C.3 1 noname 0.0695 8 C6 0.3498 0.9368 0.0821 C.3 1 noname 0.0354 9 C7 1.0625 -1.0497 -1.7990 C.3 1 noname 0.0741 10 N1 1.7713 5.4803 -0.1334 N.3 1 noname -0.1530 11 C8 0.4786 2.9616 1.7067 C.2 1 noname 0.1807 12 C9 -1.0812 1.3757 -0.2038 C.2 1 noname 0.0030 13 C10 0.3852 -0.1249 1.2293 C.3 1 noname -0.0521 14 O3 2.2472 -1.3717 -2.5125 O.3 1 noname -0.3818 15 C11 1.5006 5.7898 1.2102 C.3 1 noname 0.0026 16 C12 2.0737 6.6208 -0.8857 C.3 1 noname 0.0026 17 O4 0.9267 3.1817 2.8528 O.2 1 noname -0.2689 18 C13 -0.8979 3.4310 1.1966 C.2 1 noname 0.1418 19 C14 -1.6113 2.5775 0.2351 C.2 1 noname 0.0646 20 C15 -2.0403 0.4620 -0.8591 C.3 1 noname 0.0903 21 C16 2.0918 -2.6347 -3.1427 C.3 1 noname 0.0357 22 C17 0.8139 7.1371 1.1478 C.3 1 noname -0.0388 23 C18 1.4536 7.7751 -0.0796 C.3 1 noname -0.0388 24 O5 -1.3946 4.5085 1.5898 O.2 1 noname -0.2743 25 C19 -2.9536 3.1272 -0.1856 C.3 1 noname -0.0041 26 O6 -1.7127 -0.8568 -1.2292 O.3 1 noname -0.2023 27 C20 -2.8970 1.1683 -1.9295 C.3 1 noname -0.0136 28 C21 -3.7539 2.2614 -1.2250 C.3 1 noname 0.0033 29 C22 -2.9442 4.5735 -0.7586 C.3 1 noname -0.0431 30 C23 -2.4012 -1.8948 -0.7087 C.2 1 noname 0.1405 31 C24 -4.2069 3.2182 -2.3653 C.3 1 noname 0.0602 32 C25 -4.9390 1.5714 -0.4857 C.3 1 noname -0.0565 33 C26 -3.8417 4.6527 -1.9895 C.3 1 noname -0.0258 34 O7 -2.1104 -3.0652 -1.0372 O.2 1 noname -0.2548 35 C27 -3.4856 -1.6502 0.2379 C.3 1 noname 0.0221 36 O8 -5.5910 3.2189 -2.7240 O.3 1 noname -0.3924 37 H1 2.1265 0.1093 -0.5282 H 1 noname 0.0643 38 H2 2.3417 4.4950 -1.7555 H 1 noname 0.0756 39 H3 2.1718 1.8506 1.0440 H 1 noname 0.0450 40 H4 0.9793 -1.8106 -1.0229 H 1 noname 0.0594 41 H5 0.2860 -0.9589 -2.5586 H 1 noname 0.0594 42 H6 0.3719 -1.1260 0.7983 H 1 noname 0.0241 43 H7 1.2938 0.0055 1.8171 H 1 noname 0.0241 44 H8 -0.4853 0.0055 1.8721 H 1 noname 0.0241 45 H9 0.7894 5.0449 1.5671 H 1 noname 0.0434 46 H10 2.4643 5.9050 1.7064 H 1 noname 0.0434 47 H11 3.1594 6.7173 -0.8772 H 1 noname 0.0434 48 H12 1.5433 6.5160 -1.8321 H 1 noname 0.0434 49 H13 -2.5366 0.1145 0.0470 H 1 noname 0.0658 50 H14 1.9962 -3.4105 -2.3831 H 1 noname 0.0529 51 H15 1.1965 -2.6227 -3.7644 H 1 noname 0.0529 52 H16 2.9632 -2.8402 -3.7644 H 1 noname 0.0529 53 H17 -0.2424 6.9704 0.9367 H 1 noname 0.0280 54 H18 1.1102 7.7103 2.0263 H 1 noname 0.0280 55 H19 2.2685 8.4085 0.2709 H 1 noname 0.0280 56 H20 0.6503 8.2028 -0.6795 H 1 noname 0.0280 57 H21 -3.4111 3.1018 0.8034 H 1 noname 0.0360 58 H22 -2.2068 1.6816 -2.5991 H 1 noname 0.0303 59 H23 -3.5870 0.4230 -2.3250 H 1 noname 0.0303 60 H24 -3.3990 5.2176 -0.0059 H 1 noname 0.0274 61 H25 -1.9302 4.7725 -1.1055 H 1 noname 0.0274 62 H26 -3.7580 2.8388 -3.2832 H 1 noname 0.0606 63 H27 -4.7940 1.6559 0.5913 H 1 noname 0.0237 64 H28 -5.8739 2.0569 -0.7656 H 1 noname 0.0237 65 H29 -4.9783 0.5187 -0.7656 H 1 noname 0.0237 66 H30 -4.7616 5.1539 -1.6884 H 1 noname 0.0293 67 H31 -3.2410 5.0589 -2.8033 H 1 noname 0.0293 68 H32 -3.1055 -1.7360 1.2558 H 1 noname 0.0336 69 H33 -3.8846 -0.6479 0.0822 H 1 noname 0.0336 70 H34 -4.2762 -2.3843 0.0822 H 1 noname 0.0336 71 H35 -6.1278 3.2192 -1.9282 H 1 noname 0.2104 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 2 6 4 7 1 7 8 5 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 8 1 12 8 12 1 13 8 13 1 14 9 14 1 15 10 15 1 16 10 16 1 17 11 17 2 18 11 18 1 19 12 19 2 20 20 12 1 21 14 21 1 22 15 22 1 23 16 23 1 24 18 24 2 25 18 19 1 26 19 25 1 27 20 26 1 28 20 27 1 29 22 23 1 30 28 25 1 31 25 29 1 32 26 30 1 33 27 28 1 34 31 28 1 35 28 32 1 36 29 33 1 37 30 34 2 38 30 35 1 39 31 36 1 40 31 33 1 41 5 37 1 42 6 38 1 43 7 39 1 44 9 40 1 45 9 41 1 46 13 42 1 47 13 43 1 48 13 44 1 49 15 45 1 50 15 46 1 51 16 47 1 52 16 48 1 53 20 49 1 54 21 50 1 55 21 51 1 56 21 52 1 57 22 53 1 58 22 54 1 59 23 55 1 60 23 56 1 61 25 57 1 62 27 58 1 63 27 59 1 64 29 60 1 65 29 61 1 66 31 62 1 67 32 63 1 68 32 64 1 69 32 65 1 70 33 66 1 71 33 67 1 72 35 68 1 73 35 69 1 74 35 70 1 75 36 71 1 @SUBSTRUCTURE 1 noname 1