@MOLECULE 90478670 43 44 1 SMALL USER_CHARGES @ATOM 1 O1 -0.6006 2.8400 -3.4484 O.3 1 noname -0.2134 2 O2 2.1280 5.1240 1.0444 O.3 1 noname -0.2117 3 N1 0.3959 2.1655 -3.0582 N.2 1 noname -0.2202 4 N2 2.0482 4.0537 0.3748 N.2 1 noname -0.2162 5 C1 0.9967 -0.2616 -0.4091 C.3 1 noname -0.0028 6 C2 2.4327 1.5531 -0.9391 C.3 1 noname -0.0028 7 C3 1.4071 0.6118 -1.6238 C.3 1 noname 0.0128 8 C4 3.7728 0.7668 -0.6370 C.3 1 noname -0.0314 9 C5 2.1649 -1.2652 -0.0436 C.3 1 noname -0.0431 10 C6 3.5864 -0.6019 0.1254 C.3 1 noname -0.0487 11 C7 0.8511 0.8104 0.5502 C.2 1 noname -0.0425 12 C8 1.6614 1.8344 0.2511 C.2 1 noname -0.0073 13 C9 4.7244 1.6660 0.1546 C.3 1 noname -0.0436 14 C10 -0.3001 -1.0527 -0.5923 C.3 1 noname -0.0552 15 C11 0.2807 1.3743 -2.0649 C.2 1 noname 0.0527 16 C12 -0.0391 0.7814 1.6689 C.3 1 noname -0.0427 17 C13 1.7452 2.9596 0.9552 C.2 1 noname 0.0377 18 C14 5.0418 2.9188 -0.6644 C.3 1 noname -0.0625 19 C15 6.0198 0.9059 0.4465 C.3 1 noname -0.0625 20 H1 2.6434 2.4836 -1.4663 H 1 noname 0.0362 21 H2 1.8118 0.0464 -2.4633 H 1 noname 0.0378 22 H3 4.2306 0.5734 -1.6071 H 1 noname 0.0312 23 H4 1.9067 -1.8077 0.8658 H 1 noname 0.0276 24 H5 2.2045 -1.9870 -0.8595 H 1 noname 0.0276 25 H6 3.7969 -0.4590 1.1853 H 1 noname 0.0270 26 H7 4.3532 -1.3041 -0.2017 H 1 noname 0.0270 27 H8 4.2535 1.9557 1.0940 H 1 noname 0.0300 28 H9 -0.5029 -1.6315 0.3087 H 1 noname 0.0239 29 H10 -1.1240 -0.3626 -0.7740 H 1 noname 0.0239 30 H11 -0.1971 -1.7274 -1.4422 H 1 noname 0.0239 31 H12 -0.5886 1.2880 -1.5991 H 1 noname 0.0818 32 H13 -1.0056 1.1909 1.3749 H 1 noname 0.0276 33 H14 -0.1675 -0.2477 2.0045 H 1 noname 0.0276 34 H15 0.3771 1.3788 2.4800 H 1 noname 0.0276 35 H16 1.5722 2.9478 1.9299 H 1 noname 0.0866 36 H17 6.6978 1.5466 1.0105 H 1 noname 0.0233 37 H18 5.7937 0.0134 1.0300 H 1 noname 0.0233 38 H19 6.4907 0.6163 -0.4928 H 1 noname 0.0233 39 H20 5.7198 3.5595 -0.1005 H 1 noname 0.0233 40 H21 4.1190 3.4603 -0.8724 H 1 noname 0.0233 41 H22 5.5127 2.6292 -1.6038 H 1 noname 0.0233 42 H23 -0.3413 3.3917 -4.2157 H 1 noname 0.2481 43 H24 2.3685 5.8645 0.4493 H 1 noname 0.2481 @BOND 1 1 3 1 2 1 42 1 3 2 4 1 4 2 43 1 5 3 15 2 6 4 17 2 7 5 7 1 8 5 9 1 9 5 11 1 10 5 14 1 11 6 7 1 12 6 8 1 13 6 12 1 14 6 20 1 15 7 15 1 16 7 21 1 17 8 10 1 18 8 13 1 19 8 22 1 20 9 10 1 21 9 23 1 22 9 24 1 23 10 25 1 24 10 26 1 25 11 12 2 26 11 16 1 27 12 17 1 28 13 18 1 29 13 19 1 30 13 27 1 31 14 28 1 32 14 29 1 33 14 30 1 34 15 31 1 35 16 32 1 36 16 33 1 37 16 34 1 38 17 35 1 39 18 39 1 40 18 40 1 41 18 41 1 42 19 36 1 43 19 37 1 44 19 38 1 @SUBSTRUCTURE 1 noname 1