@MOLECULE 70691023 44 44 1 SMALL USER_CHARGES @ATOM 1 O1 3.5005 1.4828 -0.1463 O.3 1 noname -0.2670 2 O2 2.3496 3.9372 -0.5448 O.3 1 noname -0.2673 3 N1 1.6286 -2.5434 -4.2056 N.3 1 noname -0.3304 4 N2 -2.8630 -0.3190 -1.8158 N.1 1 noname -0.1920 5 C1 -0.8404 -0.6497 -0.3667 C.3 1 noname 0.0846 6 C2 -1.2827 -0.9076 1.0751 C.3 1 noname -0.0242 7 C3 -0.0384 -1.8488 -0.8764 C.3 1 noname -0.0288 8 C4 -0.0072 0.5483 -0.4132 C.2 1 noname -0.0485 9 C5 0.4039 -1.5908 -2.3182 C.3 1 noname -0.0390 10 C6 -2.0847 0.2915 1.5848 C.3 1 noname -0.0609 11 C7 -2.1558 -2.1631 1.1239 C.3 1 noname -0.0609 12 C8 -1.9379 -0.4702 -1.1530 C.1 1 noname 0.0689 13 C9 1.3698 0.4438 -0.2553 C.2 1 noname -0.0126 14 C10 1.2059 -2.7899 -2.8279 C.3 1 noname -0.0076 15 C11 -0.5910 1.7935 -0.6153 C.2 1 noname -0.0536 16 C12 2.1630 1.5843 -0.2996 C.2 1 noname 0.0278 17 C13 0.2022 2.9341 -0.6596 C.2 1 noname -0.0196 18 C14 1.5792 2.8295 -0.5018 C.2 1 noname 0.0255 19 C15 4.1097 1.2982 -1.4156 C.3 1 noname 0.0424 20 C16 2.4794 4.4746 0.7632 C.3 1 noname 0.0424 21 H1 -0.4044 -1.0513 1.7044 H 1 noname 0.0316 22 H2 -0.6604 -2.7432 -0.8417 H 1 noname 0.0287 23 H3 0.8399 -1.9924 -0.2471 H 1 noname 0.0287 24 H4 -0.4744 -1.4472 -2.9475 H 1 noname 0.0280 25 H5 1.0259 -0.6964 -2.3529 H 1 noname 0.0280 26 H6 -2.3998 0.1077 2.6120 H 1 noname 0.0234 27 H7 -2.9630 0.4351 0.9555 H 1 noname 0.0234 28 H8 -2.4709 -2.3469 2.1510 H 1 noname 0.0234 29 H9 -3.0341 -2.0195 0.4945 H 1 noname 0.0234 30 H10 -1.5844 -3.0174 0.7607 H 1 noname 0.0234 31 H11 -1.4627 1.1859 1.5501 H 1 noname 0.0234 32 H12 1.7982 -0.4700 -0.1070 H 1 noname 0.0654 33 H13 0.5839 -3.6843 -2.7931 H 1 noname 0.0425 34 H14 2.0843 -2.9336 -2.1986 H 1 noname 0.0425 35 H15 -1.6015 1.8702 -0.7312 H 1 noname 0.0627 36 H16 -0.2262 3.8478 -0.8080 H 1 noname 0.0651 37 H17 2.1643 -3.3444 -4.5460 H 1 noname 0.1184 38 H18 0.8050 -2.4088 -4.7956 H 1 noname 0.1184 39 H19 5.1896 1.2162 -1.2917 H 1 noname 0.0535 40 H20 3.7263 0.3864 -1.8735 H 1 noname 0.0535 41 H21 3.8811 2.1502 -2.0557 H 1 noname 0.0535 42 H22 3.1014 5.3690 0.7285 H 1 noname 0.0535 43 H23 1.4933 4.7326 1.1495 H 1 noname 0.0535 44 H24 2.9430 3.7347 1.4157 H 1 noname 0.0535 @BOND 1 1 16 1 2 1 19 1 3 2 18 1 4 2 20 1 5 3 14 1 6 3 37 1 7 3 38 1 8 4 12 3 9 5 6 1 10 5 7 1 11 5 8 1 12 5 12 1 13 6 10 1 14 6 11 1 15 6 21 1 16 7 9 1 17 7 22 1 18 7 23 1 19 8 13 2 20 8 15 1 21 9 14 1 22 9 24 1 23 9 25 1 24 10 26 1 25 10 27 1 26 10 31 1 27 11 28 1 28 11 29 1 29 11 30 1 30 13 16 1 31 13 32 1 32 14 33 1 33 14 34 1 34 15 17 2 35 15 35 1 36 16 18 2 37 17 18 1 38 17 36 1 39 19 39 1 40 19 40 1 41 19 41 1 42 20 42 1 43 20 43 1 44 20 44 1 @SUBSTRUCTURE 1 noname 1