@MOLECULE DB01112 45 47 1 SMALL USER_CHARGES @ATOM 1 S1 2.3309 -0.0753 1.6839 S.3 1 noname -0.1351 2 C1 1.4671 0.3184 0.1162 C.3 1 noname 0.0924 3 C2 2.2086 -1.9214 1.7618 C.3 1 noname 0.0204 4 N1 0.3417 -0.5385 0.0314 N.3 1 noname 0.0612 5 C3 0.5129 1.5305 -0.0131 C.3 1 noname 0.1144 6 C4 1.1599 -2.5571 0.9447 C.2 1 noname 0.0251 7 C5 0.2526 -1.8954 0.1527 C.2 1 noname 0.0381 8 C6 -0.5147 0.4924 -0.0913 C.2 1 noname 0.0862 9 N2 0.3477 2.3574 1.1267 N.3 1 noname -0.0536 10 C7 1.2506 -3.9840 1.0724 C.3 1 noname 0.0817 11 C8 -0.7975 -2.5260 -0.5689 C.2 1 noname 0.1021 12 O1 -1.7568 0.5716 -0.1802 O.2 1 noname -0.2823 13 C9 0.9118 3.5798 1.3433 C.2 1 noname 0.0715 14 O2 1.7667 -4.5424 -0.1372 O.3 1 noname -0.1991 15 O3 -1.2073 -2.0403 -1.6490 O.2 1 noname -0.2528 16 O4 -1.4617 -3.6253 -0.1556 O.3 1 noname -0.2141 17 O5 1.6811 4.0624 0.4751 O.2 1 noname -0.2783 18 C10 0.6465 4.2662 2.5315 C.2 1 noname 0.1185 19 C11 1.8203 -5.8747 -0.4152 C.2 1 noname 0.0438 20 N3 -0.5217 4.2020 3.0796 N.2 1 noname -0.1616 21 C12 1.6104 5.1095 3.1145 C.2 1 noname 0.0696 22 O6 2.5032 -6.2475 -1.3939 O.2 1 noname -0.2546 23 N4 1.1315 -6.8027 0.2789 N.3 1 noname -0.0482 24 O7 -1.5974 3.6445 2.6119 O.3 1 noname -0.1943 25 O8 1.3071 5.9625 4.1226 O.3 1 noname -0.3411 26 C13 2.9598 5.3456 2.7852 C.2 1 noname 0.0299 27 C14 -1.9294 2.4063 3.2559 C.3 1 noname 0.0662 28 C15 2.3818 6.7250 4.4261 C.2 1 noname 0.0545 29 C16 3.4325 6.3636 3.6029 C.2 1 noname 0.0087 30 H1 2.1954 0.3415 -0.6945 H 1 noname 0.0615 31 H2 3.0990 -2.3652 1.3164 H 1 noname 0.0429 32 H3 1.8895 -2.2242 2.7591 H 1 noname 0.0429 33 H4 0.6520 2.3597 -0.7068 H 1 noname 0.0592 34 H5 -0.2458 2.0356 1.8780 H 1 noname 0.1323 35 H6 1.9884 -4.1850 1.8492 H 1 noname 0.0622 36 H7 0.2318 -4.3566 1.1789 H 1 noname 0.0622 37 H8 -1.4759 -3.6488 0.8040 H 1 noname 0.2217 38 H9 0.1711 -6.6291 0.5388 H 1 noname 0.1295 39 H10 1.5758 -7.6717 0.5388 H 1 noname 0.1295 40 H11 3.5419 4.8264 2.0238 H 1 noname 0.0651 41 H12 -1.8940 2.5383 4.3373 H 1 noname 0.0558 42 H13 -2.9329 2.1005 2.9599 H 1 noname 0.0558 43 H14 -1.2137 1.6394 2.9599 H 1 noname 0.0558 44 H15 2.3982 7.4946 5.1978 H 1 noname 0.0900 45 H16 4.4334 6.7951 3.5993 H 1 noname 0.0644 @BOND 1 2 1 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 8 1 10 6 10 1 11 6 7 2 12 7 11 1 13 8 12 2 14 9 13 1 15 10 14 1 16 11 15 2 17 11 16 1 18 13 17 2 19 13 18 1 20 14 19 1 21 18 20 2 22 18 21 1 23 19 22 2 24 19 23 1 25 20 24 1 26 21 25 1 27 21 26 2 28 24 27 1 29 25 28 1 30 26 29 1 31 28 29 2 32 2 30 1 33 3 31 1 34 3 32 1 35 5 33 1 36 9 34 1 37 10 35 1 38 10 36 1 39 16 37 1 40 23 38 1 41 23 39 1 42 26 40 1 43 27 41 1 44 27 42 1 45 27 43 1 46 28 44 1 47 29 45 1 @SUBSTRUCTURE 1 noname 1