@MOLECULE DB01415 41 43 1 SMALL USER_CHARGES @ATOM 1 S1 1.7961 -0.0644 2.1418 S.3 1 noname -0.1355 2 C1 0.9848 0.3040 0.5282 C.3 1 noname 0.0924 3 C2 1.6186 -1.9086 2.2983 C.3 1 noname 0.0151 4 N1 -0.1624 -0.5065 0.4282 N.3 1 noname 0.0585 5 C3 0.1013 1.5504 0.2870 C.3 1 noname 0.1144 6 C4 0.5281 -2.4498 1.4971 C.2 1 noname -0.0021 7 C5 -0.3097 -1.8312 0.6262 C.2 1 noname 0.0261 8 C6 -0.9601 0.5535 0.1943 C.2 1 noname 0.0857 9 N2 0.0153 2.4213 1.3973 N.3 1 noname -0.0656 10 C7 -1.2866 -2.5480 -0.0420 C.2 1 noname 0.0988 11 O1 -2.1831 0.6986 -0.0243 O.2 1 noname -0.2823 12 C8 0.5716 3.6627 1.4444 C.2 1 noname 0.0335 13 O2 -1.4428 -3.7778 0.1236 O.2 1 noname -0.2534 14 O3 -2.1112 -1.9712 -0.9627 O.3 1 noname -0.2145 15 O4 1.2628 4.0689 0.4820 O.2 1 noname -0.2923 16 C9 0.3646 4.4871 2.5469 C.2 1 noname 0.0489 17 C10 1.3659 5.3576 3.0611 C.2 1 noname 0.0472 18 C11 -0.8541 4.5526 3.1413 C.2 1 noname -0.0065 19 N3 1.0766 6.2793 4.0448 N.2 1 noname -0.2227 20 C12 2.7183 5.3547 2.6203 C.2 1 noname 0.0256 21 C13 -2.1780 3.9916 2.9074 C.3 1 noname 0.0527 22 C14 2.0490 7.0948 4.5195 C.2 1 noname 0.0943 23 S2 3.4702 6.6147 3.5980 S.3 1 noname -0.2047 24 C15 -2.4439 2.4766 3.1020 C.2 1 noname 0.1368 25 N4 1.9902 8.0427 5.4608 N.3 1 noname -0.0908 26 O5 -3.5857 2.0110 2.8971 O.2 1 noname -0.2546 27 O6 -1.4422 1.6602 3.4927 O.3 1 noname -0.2178 28 H1 1.7385 0.2623 -0.2582 H 1 noname 0.0615 29 H2 2.4785 -2.4096 1.8539 H 1 noname 0.0425 30 H3 1.2944 -2.1724 3.3050 H 1 noname 0.0425 31 H4 0.2543 2.3456 -0.4425 H 1 noname 0.0592 32 H5 0.2965 -3.5130 1.5608 H 1 noname 0.0603 33 H6 -0.4852 2.1327 2.2258 H 1 noname 0.1322 34 H7 -2.8053 -1.4857 -0.5109 H 1 noname 0.2217 35 H8 -0.7443 5.2067 4.0063 H 1 noname 0.0590 36 H9 3.0469 4.6637 1.8440 H 1 noname 0.0763 37 H10 -2.7911 4.4968 3.6538 H 1 noname 0.0416 38 H11 -2.3401 4.1856 1.8471 H 1 noname 0.0416 39 H12 2.8409 8.4549 5.8163 H 1 noname 0.1266 40 H13 1.0949 8.3464 5.8163 H 1 noname 0.1266 41 H14 -1.4078 1.6321 4.4516 H 1 noname 0.2213 @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 7 2 11 7 10 1 12 8 11 2 13 9 12 1 14 10 13 2 15 10 14 1 16 12 15 2 17 12 16 1 18 16 17 1 19 16 18 2 20 17 19 1 21 17 20 2 22 18 21 1 23 19 22 2 24 20 23 1 25 21 24 1 26 22 25 1 27 22 23 1 28 24 26 2 29 24 27 1 30 2 28 1 31 3 29 1 32 3 30 1 33 5 31 1 34 6 32 1 35 9 33 1 36 14 34 1 37 18 35 1 38 20 36 1 39 21 37 1 40 21 38 1 41 25 39 1 42 25 40 1 43 27 41 1 @SUBSTRUCTURE 1 noname 1