@MOLECULE 56649444 40 41 1 SMALL USER_CHARGES @ATOM 1 O1 3.5392 1.2667 3.0651 O.2 1 noname -0.2899 2 O2 7.1259 1.0943 -1.5533 O.3 1 noname -0.2131 3 O3 6.7415 2.2421 0.3556 O.2 1 noname -0.2484 4 N1 4.4854 0.8890 1.1520 N.3 1 noname -0.0641 5 N2 0.9717 -2.1734 0.4594 N.3 1 noname -0.0759 6 N3 5.7511 -0.8031 3.6259 N.3 1 noname -0.3200 7 C1 4.1370 -2.2480 2.4217 C.3 1 noname -0.0022 8 C2 4.3978 -0.8693 3.0975 C.3 1 noname 0.0830 9 C3 5.2164 0.4560 -0.0372 C.3 1 noname 0.1054 10 C4 2.7917 -2.3586 1.7791 C.2 1 noname -0.0315 11 C5 1.7523 -3.0790 2.3340 C.2 1 noname -0.0322 12 C6 4.1390 0.3996 2.3868 C.2 1 noname 0.0501 13 C7 0.6360 -2.9281 1.5156 C.2 1 noname -0.0886 14 C8 2.2739 -1.8570 0.5764 C.2 1 noname -0.1057 15 C9 4.2346 0.6590 -1.2020 C.3 1 noname -0.0370 16 C10 5.6921 -1.0000 -0.1247 C.3 1 noname -0.0370 17 C11 1.7189 -3.8542 3.5067 C.2 1 noname -0.0400 18 C12 6.4026 1.2945 -0.3937 C.2 1 noname 0.1454 19 C13 -0.5756 -3.5564 1.8406 C.2 1 noname -0.0441 20 C14 0.5219 -4.4987 3.8401 C.2 1 noname -0.0540 21 C15 -0.6174 -4.3471 3.0177 C.2 1 noname -0.0512 22 H1 4.2147 -2.9555 3.2460 H 1 noname 0.0337 23 H2 4.9097 -2.5995 1.7356 H 1 noname 0.0337 24 H3 3.7737 -0.8690 4.0042 H 1 noname 0.0563 25 H4 4.1256 1.7750 1.0244 H 1 noname 0.1321 26 H5 2.7913 -1.3157 -0.1169 H 1 noname 0.0792 27 H6 6.2161 -1.1550 -1.0679 H 1 noname 0.0255 28 H7 4.7098 0.3556 -2.1348 H 1 noname 0.0255 29 H8 3.3430 0.0545 -1.0351 H 1 noname 0.0255 30 H9 3.9545 1.7107 -1.2621 H 1 noname 0.0255 31 H10 4.8316 -1.6671 -0.0733 H 1 noname 0.0255 32 H11 6.3666 -1.2124 0.7048 H 1 noname 0.0255 33 H12 0.3812 -1.9456 -0.2668 H 1 noname 0.1522 34 H13 5.8822 -1.5413 4.3205 H 1 noname 0.1191 35 H14 5.9015 0.1077 4.0643 H 1 noname 0.1191 36 H15 2.5290 -3.9830 4.1051 H 1 noname 0.0629 37 H16 -1.4022 -3.4551 1.2499 H 1 noname 0.0642 38 H17 0.5128 -5.0798 4.6852 H 1 noname 0.0622 39 H18 -1.4886 -4.8194 3.2970 H 1 noname 0.0623 40 H19 7.9610 1.5648 -1.7376 H 1 noname 0.2213 @BOND 1 1 12 2 2 2 18 1 3 2 40 1 4 3 18 2 5 4 9 1 6 4 12 1 7 4 25 1 8 5 13 1 9 5 14 1 10 5 33 1 11 8 6 1 12 6 34 1 13 6 35 1 14 7 8 1 15 7 10 1 16 7 22 1 17 7 23 1 18 8 12 1 19 8 24 1 20 9 15 1 21 9 16 1 22 9 18 1 23 10 11 1 24 10 14 2 25 11 13 1 26 11 17 2 27 13 19 2 28 14 26 1 29 15 28 1 30 15 29 1 31 15 30 1 32 16 27 1 33 16 31 1 34 16 32 1 35 17 20 1 36 17 36 1 37 19 21 1 38 19 37 1 39 20 21 2 40 20 38 1 41 21 39 1 @SUBSTRUCTURE 1 noname 1