@MOLECULE 69459534 43 44 1 SMALL USER_CHARGES @ATOM 1 O1 1.5129 -1.5092 -0.2954 O.3 1 noname -0.2038 2 O2 0.2445 -2.8267 -1.6234 O.2 1 noname -0.2497 3 N1 -2.1393 -1.0529 2.2150 N.3 1 noname -0.3015 4 C1 -0.5686 -2.5174 0.6942 C.3 1 noname 0.1004 5 C2 -1.0068 -1.0600 1.2271 C.3 1 noname 0.0464 6 C3 -1.9223 -3.1525 0.1742 C.3 1 noname -0.0287 7 C4 -2.7662 -2.2307 -0.7819 C.3 1 noname -0.0335 8 C5 0.0284 -3.3816 1.8349 C.2 1 noname -0.0472 9 C6 -1.6260 -0.2482 0.1676 C.2 1 noname -0.0758 10 C7 0.4183 -2.3265 -0.4751 C.2 1 noname 0.1463 11 C8 -2.4814 -0.7939 -0.7159 C.2 1 noname -0.0810 12 C9 -0.6547 -3.5346 3.0700 C.2 1 noname -0.0522 13 C10 1.2868 -4.0674 1.7994 C.2 1 noname -0.0522 14 C11 -1.9569 -0.6706 3.6230 C.3 1 noname -0.0130 15 C12 -3.2715 -0.3181 1.6532 C.3 1 noname -0.0130 16 C13 -0.0027 -3.9017 4.2655 C.2 1 noname -0.0593 17 C14 1.8824 -4.6284 2.9675 C.2 1 noname -0.0593 18 C15 1.2702 -4.4811 4.2222 C.2 1 noname -0.0613 19 C16 2.3166 -0.8891 -1.3166 C.3 1 noname 0.0536 20 C17 2.2657 0.6312 -1.1526 C.3 1 noname -0.0409 21 H1 -0.1391 -0.5105 1.5973 H 1 noname 0.0526 22 H2 -2.5345 -3.4502 1.0255 H 1 noname 0.0285 23 H3 -1.7060 -4.0929 -0.3327 H 1 noname 0.0285 24 H4 -3.8284 -2.3991 -0.6047 H 1 noname 0.0310 25 H5 -2.5977 -2.5153 -1.8205 H 1 noname 0.0310 26 H6 -1.4540 0.7363 0.1376 H 1 noname 0.0589 27 H7 -2.9548 -0.1883 -1.3552 H 1 noname 0.0573 28 H8 -1.6574 -3.3865 3.1172 H 1 noname 0.0625 29 H9 1.7840 -4.2092 0.9133 H 1 noname 0.0625 30 H10 -4.0929 -0.3129 2.3697 H 1 noname 0.0394 31 H11 -3.5964 -0.8006 0.7314 H 1 noname 0.0394 32 H12 -2.9692 0.7072 1.4396 H 1 noname 0.0394 33 H13 -2.9112 -0.7405 4.1451 H 1 noname 0.0394 34 H14 -1.5878 0.3536 3.6764 H 1 noname 0.0394 35 H15 -1.2365 -1.3413 4.0913 H 1 noname 0.0394 36 H16 -0.4531 -3.7726 5.1628 H 1 noname 0.0622 37 H17 2.7492 -5.1725 2.9025 H 1 noname 0.0622 38 H18 1.7224 -4.8321 5.0860 H 1 noname 0.0622 39 H19 1.9302 -1.1617 -2.2987 H 1 noname 0.0570 40 H20 3.3478 -1.2301 -1.2245 H 1 noname 0.0570 41 H21 2.8741 1.1007 -1.9256 H 1 noname 0.0254 42 H22 1.2345 0.9723 -1.2448 H 1 noname 0.0254 43 H23 2.6522 0.9039 -0.1705 H 1 noname 0.0254 @BOND 1 1 10 1 2 1 19 1 3 2 10 2 4 5 3 1 5 3 14 1 6 3 15 1 7 4 5 1 8 4 6 1 9 4 8 1 10 4 10 1 11 5 9 1 12 5 21 1 13 6 7 1 14 6 22 1 15 6 23 1 16 7 11 1 17 7 24 1 18 7 25 1 19 8 12 2 20 8 13 1 21 9 11 2 22 9 26 1 23 11 27 1 24 12 16 1 25 12 28 1 26 13 17 2 27 13 29 1 28 14 33 1 29 14 34 1 30 14 35 1 31 15 30 1 32 15 31 1 33 15 32 1 34 16 18 2 35 16 36 1 36 17 18 1 37 17 37 1 38 18 38 1 39 19 20 1 40 19 39 1 41 19 40 1 42 20 41 1 43 20 42 1 44 20 43 1 @SUBSTRUCTURE 1 noname 1