@MOLECULE 102091744 67 73 1 SMALL USER_CHARGES @ATOM 1 O1 -3.1514 -1.5242 0.4336 O.2 1 noname -0.2892 2 O2 0.3303 3.0094 -1.3102 O.2 1 noname -0.2718 3 O3 4.9881 3.4759 -2.7758 O.3 1 noname -0.2015 4 O4 7.1626 1.5262 -2.0106 O.3 1 noname -0.2560 5 N1 -0.2564 -1.8572 2.1452 N.3 1 noname -0.2879 6 N2 -1.0536 -0.9219 -0.2493 N.3 1 noname -0.0683 7 N3 2.5458 3.0514 -1.7068 N.3 1 noname -0.1245 8 C1 0.2051 -0.3905 0.2136 C.3 1 noname 0.0429 9 C2 -0.1684 0.9015 1.0346 C.3 1 noname -0.0126 10 C3 1.1803 1.6830 1.2333 C.3 1 noname -0.0125 11 C4 1.8077 1.4277 -0.2067 C.3 1 noname 0.0780 12 C5 1.2046 0.1201 -0.8303 C.3 1 noname -0.0141 13 C6 -1.5100 -0.9899 2.1313 C.3 1 noname 0.0955 14 C7 -1.0779 0.5126 2.2590 C.3 1 noname -0.0209 15 C8 0.7774 -1.5674 1.0975 C.3 1 noname 0.0183 16 C9 -1.9914 -1.1744 0.7220 C.2 1 noname 0.0497 17 C10 -2.5246 -1.3686 3.2654 C.3 1 noname -0.0260 18 C11 2.0610 1.1535 2.4212 C.3 1 noname -0.0582 19 C12 0.9853 3.2021 1.5979 C.3 1 noname -0.0582 20 C13 3.2929 1.4215 -0.3493 C.2 1 noname -0.0259 21 C14 1.4735 2.5487 -1.1367 C.2 1 noname 0.1364 22 C15 0.2288 -2.4226 3.4349 C.3 1 noname -0.0007 23 C16 -2.3343 -2.8330 3.7315 C.3 1 noname -0.0498 24 C17 -0.8908 -3.1550 4.2123 C.3 1 noname -0.0403 25 C18 3.6086 2.3787 -1.3006 C.2 1 noname 0.0281 26 C19 4.3341 0.5978 0.1665 C.2 1 noname -0.0442 27 C20 4.8807 2.5053 -1.8277 C.2 1 noname 0.0524 28 C21 5.6357 0.6929 -0.3779 C.2 1 noname -0.0198 29 C22 5.9112 1.6132 -1.4124 C.2 1 noname 0.0387 30 C23 7.5412 2.3874 -3.1255 C.3 1 noname 0.0897 31 C24 5.2868 2.9724 -3.9686 C.2 1 noname -0.0168 32 C25 6.5070 2.4314 -4.1945 C.2 1 noname -0.0107 33 C26 8.8579 1.8068 -3.6780 C.3 1 noname -0.0318 34 C27 8.0076 3.7754 -2.5924 C.3 1 noname -0.0318 35 H1 -0.8382 1.5249 0.4104 H 1 noname 0.0329 36 H2 0.6704 0.3117 -1.7657 H 1 noname 0.0300 37 H3 1.9618 -0.6407 -1.0452 H 1 noname 0.0300 38 H4 -1.9466 1.1698 2.3103 H 1 noname 0.0294 39 H5 -0.5947 0.6576 3.2144 H 1 noname 0.0294 40 H6 0.9795 -2.4385 0.4717 H 1 noname 0.0450 41 H7 1.7595 -1.4569 1.5113 H 1 noname 0.0450 42 H8 -1.2061 -1.1505 -1.1736 H 1 noname 0.1317 43 H9 -3.5377 -1.2183 2.9206 H 1 noname 0.0290 44 H10 -2.3880 -0.7130 4.1240 H 1 noname 0.0290 45 H11 1.9797 3.6729 1.6566 H 1 noname 0.0236 46 H12 0.4371 3.3174 2.5385 H 1 noname 0.0236 47 H13 2.9882 1.7262 2.5333 H 1 noname 0.0236 48 H14 1.5215 1.1199 3.3717 H 1 noname 0.0236 49 H15 2.4481 0.1905 2.2526 H 1 noname 0.0236 50 H16 0.4002 3.6781 0.8110 H 1 noname 0.0236 51 H17 0.6359 -1.6219 4.0524 H 1 noname 0.0430 52 H18 1.0945 -3.0634 3.2677 H 1 noname 0.0430 53 H19 -3.0414 -3.0547 4.5308 H 1 noname 0.0268 54 H20 -2.5186 -3.4580 2.8577 H 1 noname 0.0268 55 H21 -0.8029 -2.9289 5.2750 H 1 noname 0.0279 56 H22 -0.7662 -4.2310 4.0905 H 1 noname 0.0279 57 H23 2.5352 3.7819 -2.3321 H 1 noname 0.1372 58 H24 4.1834 -0.0993 0.8947 H 1 noname 0.0627 59 H25 6.3848 0.0701 -0.0488 H 1 noname 0.0651 60 H26 4.6129 3.0294 -4.6971 H 1 noname 0.0898 61 H27 6.6426 2.0507 -5.1114 H 1 noname 0.0627 62 H28 8.2882 4.4114 -3.4319 H 1 noname 0.0263 63 H29 7.1944 4.2436 -2.0378 H 1 noname 0.0263 64 H30 9.1962 2.4106 -4.5201 H 1 noname 0.0263 65 H31 8.8665 3.6421 -1.9346 H 1 noname 0.0263 66 H32 8.6922 0.7817 -4.0093 H 1 noname 0.0263 67 H33 9.6164 1.8175 -2.8953 H 1 noname 0.0263 @BOND 1 1 16 2 2 2 21 2 3 3 27 1 4 3 31 1 5 4 29 1 6 4 30 1 7 5 13 1 8 5 15 1 9 5 22 1 10 6 8 1 11 6 16 1 12 6 42 1 13 7 21 1 14 7 25 1 15 7 57 1 16 8 9 1 17 8 12 1 18 8 15 1 19 9 10 1 20 9 14 1 21 9 35 1 22 10 11 1 23 10 18 1 24 10 19 1 25 11 12 1 26 11 20 1 27 11 21 1 28 12 36 1 29 12 37 1 30 13 14 1 31 13 16 1 32 13 17 1 33 14 38 1 34 14 39 1 35 15 40 1 36 15 41 1 37 17 23 1 38 17 43 1 39 17 44 1 40 18 47 1 41 18 48 1 42 18 49 1 43 19 45 1 44 19 46 1 45 19 50 1 46 20 25 2 47 20 26 1 48 22 24 1 49 22 51 1 50 22 52 1 51 23 24 1 52 23 53 1 53 23 54 1 54 24 55 1 55 24 56 1 56 25 27 1 57 26 28 2 58 26 58 1 59 27 29 2 60 28 29 1 61 28 59 1 62 30 32 1 63 30 33 1 64 30 34 1 65 31 32 2 66 31 60 1 67 32 61 1 68 33 64 1 69 33 66 1 70 33 67 1 71 34 62 1 72 34 63 1 73 34 65 1 @SUBSTRUCTURE 1 noname 1