@MOLECULE 119057588 42 44 1 SMALL USER_CHARGES @ATOM 1 N1 0.5181 1.2795 -0.2070 N.3 1 noname -0.0197 2 N2 -5.0092 -2.2129 -2.8016 N.3 1 noname -0.3197 3 C1 -0.9625 0.4960 -1.8943 C.3 1 noname 0.0251 4 C2 -0.4618 1.7295 -1.1303 C.3 1 noname 0.0151 5 C3 -0.0590 -0.5486 -1.4002 C.2 1 noname -0.0533 6 C4 -2.4731 0.3373 -1.6144 C.3 1 noname -0.0438 7 C5 0.8155 -0.0041 -0.4259 C.2 1 noname -0.0317 8 C6 -3.0048 -0.8864 -2.3633 C.3 1 noname -0.0400 9 C7 0.0954 -1.9079 -1.8343 C.2 1 noname -0.0630 10 C8 0.0547 1.4240 1.0420 C.2 1 noname -0.0311 11 C9 1.8737 -0.7646 0.1638 C.2 1 noname -0.0598 12 C10 -4.5012 -1.0436 -2.0860 C.3 1 noname -0.0051 13 C11 1.1399 -2.6842 -1.2428 C.2 1 noname -0.0849 14 C12 2.0164 -2.1161 -0.2672 C.2 1 noname -0.0684 15 C13 0.2811 2.6076 1.7347 C.2 1 noname -0.0593 16 C14 -0.6524 0.3902 1.6448 C.2 1 noname -0.0593 17 C15 -0.1996 2.7575 3.0303 C.2 1 noname -0.0632 18 C16 -1.1331 0.5401 2.9404 C.2 1 noname -0.0632 19 C17 -0.9067 1.7237 3.6332 C.2 1 noname -0.0846 20 C18 -6.4391 -2.3631 -2.5366 C.3 1 noname -0.0164 21 H1 -0.8175 0.6102 -2.9519 H 1 noname 0.0366 22 H2 -1.2916 2.1823 -0.5876 H 1 noname 0.0445 23 H3 0.0203 2.3763 -1.8634 H 1 noname 0.0445 24 H4 -2.6325 0.2059 -0.5442 H 1 noname 0.0274 25 H5 -3.0011 1.2285 -1.9536 H 1 noname 0.0274 26 H6 -2.4768 -1.7776 -2.0241 H 1 noname 0.0280 27 H7 -2.8454 -0.7550 -3.4335 H 1 noname 0.0280 28 H8 -0.5207 -2.3073 -2.5423 H 1 noname 0.0626 29 H9 2.4977 -0.3584 0.8609 H 1 noname 0.0639 30 H10 -4.6605 -1.1750 -1.0157 H 1 noname 0.0427 31 H11 -5.0292 -0.1524 -2.4252 H 1 noname 0.0427 32 H12 1.2615 -3.6579 -1.5211 H 1 noname 0.0622 33 H13 2.7604 -2.6902 0.1294 H 1 noname 0.0623 34 H14 0.8000 3.3662 1.2923 H 1 noname 0.0639 35 H15 -0.8185 -0.4783 1.1365 H 1 noname 0.0639 36 H16 -4.5142 -3.0486 -2.4835 H 1 noname 0.1218 37 H17 -0.0335 3.6260 3.5386 H 1 noname 0.0623 38 H18 -1.6519 -0.2185 3.3828 H 1 noname 0.0623 39 H19 -1.2594 1.8336 4.5839 H 1 noname 0.0622 40 H20 -6.8179 -3.2349 -3.0701 H 1 noname 0.0391 41 H21 -6.9671 -1.4719 -2.8758 H 1 noname 0.0391 42 H22 -6.5985 -2.4946 -1.4663 H 1 noname 0.0391 @BOND 1 1 4 1 2 1 7 1 3 1 10 1 4 2 12 1 5 2 20 1 6 2 36 1 7 3 4 1 8 3 5 1 9 3 6 1 10 3 21 1 11 4 22 1 12 4 23 1 13 5 7 1 14 5 9 2 15 6 8 1 16 6 24 1 17 6 25 1 18 7 11 2 19 8 12 1 20 8 26 1 21 8 27 1 22 9 13 1 23 9 28 1 24 10 15 2 25 10 16 1 26 11 14 1 27 11 29 1 28 12 30 1 29 12 31 1 30 13 14 2 31 13 32 1 32 14 33 1 33 15 17 1 34 15 34 1 35 16 18 2 36 16 35 1 37 17 19 2 38 17 37 1 39 18 19 1 40 18 38 1 41 19 39 1 42 20 40 1 43 20 41 1 44 20 42 1 @SUBSTRUCTURE 1 noname 1