@MOLECULE DB07370 50 51 1 SMALL USER_CHARGES @ATOM 1 S1 0.8723 -1.7577 -1.9798 S.3 1 noname -0.0783 2 C1 -0.4188 -0.5824 -1.4087 C.2 1 noname -0.0350 3 C2 2.0552 -1.7744 -0.5696 C.3 1 noname 0.0193 4 N1 -1.6518 -0.4616 -1.7096 N.2 1 noname -0.2455 5 N2 0.4560 0.1823 -0.4767 N.3 1 noname -0.0792 6 C3 1.4465 -0.6677 0.2902 C.3 1 noname 0.0570 7 C4 -2.2244 -1.3179 -2.6204 C.3 1 noname 0.0414 8 C5 -0.2717 1.2267 0.3109 C.3 1 noname 0.1418 9 C6 0.8033 -1.3310 1.5517 C.3 1 noname 0.0995 10 C7 -3.7008 -0.9590 -2.7997 C.3 1 noname -0.0334 11 O1 -1.3631 1.7198 -0.4520 O.3 1 noname -0.3750 12 C8 -0.7884 0.7350 1.7026 C.3 1 noname 0.1224 13 O2 1.8005 -2.0365 2.2758 O.3 1 noname -0.3885 14 C9 0.2340 -0.1809 2.4370 C.3 1 noname 0.1113 15 C10 -4.3379 -1.9119 -3.8131 C.3 1 noname -0.0515 16 O3 -1.0901 1.8572 2.5189 O.3 1 noname -0.3860 17 O4 -0.3722 -0.7322 3.5968 O.3 1 noname -0.3874 18 C11 -5.8143 -1.5530 -3.9924 C.3 1 noname -0.0532 19 C12 -6.4514 -2.5059 -5.0058 C.3 1 noname -0.0533 20 C13 -7.9279 -2.1470 -5.1851 C.3 1 noname -0.0535 21 C14 -8.5649 -3.0999 -6.1986 C.3 1 noname -0.0561 22 C15 -10.0414 -2.7410 -6.3778 C.3 1 noname -0.0654 23 H1 1.9657 -2.6932 0.0100 H 1 noname 0.0402 24 H2 3.0384 -1.4160 -0.8746 H 1 noname 0.0402 25 H3 2.2306 0.0361 0.5696 H 1 noname 0.0509 26 H4 -1.7028 -1.1206 -3.5570 H 1 noname 0.0515 27 H5 -2.1601 -2.3028 -2.1579 H 1 noname 0.0515 28 H6 0.4268 2.0540 0.4367 H 1 noname 0.0809 29 H7 0.0644 -2.0955 1.3115 H 1 noname 0.0645 30 H8 -4.1884 -1.1455 -1.8428 H 1 noname 0.0285 31 H9 -3.7311 0.0368 -3.2419 H 1 noname 0.0285 32 H10 -2.0522 2.0312 0.1395 H 1 noname 0.2123 33 H11 -1.7320 0.2029 1.5815 H 1 noname 0.0671 34 H12 1.6484 -1.9289 3.2176 H 1 noname 0.2106 35 H13 1.0607 0.4321 2.7961 H 1 noname 0.0657 36 H14 -3.8503 -1.7255 -4.7700 H 1 noname 0.0267 37 H15 -4.3076 -2.9077 -3.3709 H 1 noname 0.0267 38 H16 -1.0230 1.6076 3.4434 H 1 noname 0.2107 39 H17 -0.3461 -1.6905 3.5468 H 1 noname 0.2106 40 H18 -6.3019 -1.7395 -3.0355 H 1 noname 0.0266 41 H19 -5.8446 -0.5572 -4.4346 H 1 noname 0.0266 42 H20 -5.9638 -2.3195 -5.9627 H 1 noname 0.0266 43 H21 -6.4211 -3.5017 -4.5636 H 1 noname 0.0266 44 H22 -8.4155 -2.3335 -4.2283 H 1 noname 0.0266 45 H23 -7.9582 -1.1512 -5.6274 H 1 noname 0.0266 46 H24 -8.0774 -2.9135 -7.1554 H 1 noname 0.0264 47 H25 -8.5346 -4.0957 -5.7563 H 1 noname 0.0264 48 H26 -10.5090 -2.6273 -5.3998 H 1 noname 0.0230 49 H27 -10.1233 -1.8052 -6.9307 H 1 noname 0.0230 50 H28 -10.5437 -3.5348 -6.9307 H 1 noname 0.0230 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 6 5 1 9 6 9 1 10 7 10 1 11 8 11 1 12 8 12 1 13 9 13 1 14 9 14 1 15 10 15 1 16 12 16 1 17 12 14 1 18 14 17 1 19 15 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 3 23 1 25 3 24 1 26 6 25 1 27 7 26 1 28 7 27 1 29 8 28 1 30 9 29 1 31 10 30 1 32 10 31 1 33 11 32 1 34 12 33 1 35 13 34 1 36 14 35 1 37 15 36 1 38 15 37 1 39 16 38 1 40 17 39 1 41 18 40 1 42 18 41 1 43 19 42 1 44 19 43 1 45 20 44 1 46 20 45 1 47 21 46 1 48 21 47 1 49 22 48 1 50 22 49 1 51 22 50 1 @SUBSTRUCTURE 1 noname 1