@MOLECULE DB00918 48 50 1 SMALL USER_CHARGES @ATOM 1 S1 0.5644 -3.8566 1.1814 S 1 noname -0.0589 2 O1 1.9656 -3.7226 0.3932 O.2 1 noname -0.1914 3 O2 0.4298 -2.6324 2.2192 O.2 1 noname -0.1914 4 N1 0.5130 -5.3624 2.0769 N.3 1 noname 0.0111 5 C1 -0.8588 -3.8393 -0.0010 C.3 1 noname 0.0966 6 C2 0.6822 -6.4826 1.1649 C.3 1 noname 0.0162 7 C3 1.6226 -5.5474 3.0127 C.3 1 noname 0.0162 8 C4 -1.1288 -2.4747 -0.4288 C.2 1 noname -0.0386 9 C5 0.8011 -7.6547 2.1184 C.3 1 noname -0.0378 10 C6 1.5694 -7.0557 3.3041 C.3 1 noname -0.0378 11 C7 -2.0647 -1.7185 0.3393 C.2 1 noname -0.0298 12 C8 -0.4332 -1.9532 -1.5676 C.2 1 noname -0.0409 13 C9 -2.2831 -0.4051 -0.1117 C.2 1 noname -0.0301 14 C10 -0.6533 -0.6203 -1.9953 C.2 1 noname -0.0411 15 C11 -1.5996 0.1149 -1.2335 C.2 1 noname -0.0891 16 C12 -3.1394 0.5778 0.3676 C.2 1 noname -0.0351 17 N2 -2.0210 1.3728 -1.4196 N.3 1 noname -0.0868 18 C13 -2.9446 1.6693 -0.4783 C.2 1 noname -0.1260 19 C14 -4.0460 0.4878 1.5085 C.3 1 noname 0.0232 20 C15 -3.3184 0.9428 2.7752 C.3 1 noname 0.0017 21 N3 -4.2262 0.8528 3.9176 N.3 1 noname -0.3090 22 C16 -3.5310 1.2876 5.1280 C.3 1 noname -0.0136 23 C17 -4.6689 -0.5311 4.0804 C.3 1 noname -0.0136 24 H1 -0.5864 -4.3282 -0.9364 H 1 noname 0.0528 25 H2 -1.7834 -4.1124 0.5075 H 1 noname 0.0528 26 H3 -0.2393 -6.5856 0.5918 H 1 noname 0.0445 27 H4 1.6329 -6.3492 0.6489 H 1 noname 0.0445 28 H5 2.5443 -5.3234 2.4758 H 1 noname 0.0445 29 H6 1.3765 -5.0024 3.9240 H 1 noname 0.0445 30 H7 -0.2016 -7.9162 2.4565 H 1 noname 0.0280 31 H8 1.4314 -8.4088 1.6472 H 1 noname 0.0280 32 H9 2.5893 -7.4385 3.2670 H 1 noname 0.0280 33 H10 0.9650 -7.2011 4.1995 H 1 noname 0.0280 34 H11 -2.5792 -2.1180 1.2133 H 1 noname 0.0633 35 H12 0.2720 -2.5783 -2.1153 H 1 noname 0.0626 36 H13 -0.1312 -0.1907 -2.8503 H 1 noname 0.0642 37 H14 -1.6968 1.9935 -2.1474 H 1 noname 0.1522 38 H15 -3.4504 2.6326 -0.4121 H 1 noname 0.0792 39 H16 -4.8454 1.2026 1.3132 H 1 noname 0.0329 40 H17 -4.2778 -0.5709 1.6244 H 1 noname 0.0329 41 H18 -2.5190 0.2280 2.9699 H 1 noname 0.0433 42 H19 -3.0865 2.0015 2.6588 H 1 noname 0.0433 43 H20 -3.2060 0.4145 5.6938 H 1 noname 0.0394 44 H21 -2.6626 1.8862 4.8530 H 1 noname 0.0394 45 H22 -4.2061 1.8862 5.7396 H 1 noname 0.0394 46 H23 -4.7441 -0.7660 5.1421 H 1 noname 0.0394 47 H24 -5.6440 -0.6583 3.6102 H 1 noname 0.0394 48 H25 -3.9487 -1.2006 3.6102 H 1 noname 0.0394 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 7 10 1 10 8 11 2 11 8 12 1 12 9 10 1 13 11 13 1 14 12 14 2 15 13 15 2 16 13 16 1 17 14 15 1 18 15 17 1 19 16 18 2 20 16 19 1 21 17 18 1 22 19 20 1 23 20 21 1 24 21 22 1 25 21 23 1 26 5 24 1 27 5 25 1 28 6 26 1 29 6 27 1 30 7 28 1 31 7 29 1 32 9 30 1 33 9 31 1 34 10 32 1 35 10 33 1 36 11 34 1 37 12 35 1 38 14 36 1 39 17 37 1 40 18 38 1 41 19 39 1 42 19 40 1 43 20 41 1 44 20 42 1 45 22 43 1 46 22 44 1 47 22 45 1 48 23 46 1 49 23 47 1 50 23 48 1 @SUBSTRUCTURE 1 noname 1