@MOLECULE DB00987 30 31 1 SMALL USER_CHARGES @ATOM 1 O1 -0.6817 0.7432 -1.1442 O.2 1 noname -0.2487 2 C1 0.4962 0.4370 -0.8593 C.2 1 noname 0.1025 3 N1 1.5550 1.1136 -1.4068 N.2 1 noname -0.1587 4 N2 0.7721 -0.5917 0.0153 N.3 1 noname 0.0554 5 C2 2.8636 0.7993 -1.1151 C.2 1 noname -0.0358 6 C3 2.0850 -0.9151 0.3416 C.2 1 noname -0.0516 7 C4 -0.3700 -1.2622 0.5839 C.3 1 noname 0.1514 8 N3 3.8450 1.5014 -1.6978 N.3 1 noname -0.1313 9 C5 3.2057 -0.2459 -0.2158 C.2 1 noname -0.0083 10 O2 -0.7531 -0.6175 1.8023 O.3 1 noname -0.3509 11 C6 -0.2954 -2.7692 0.9214 C.3 1 noname 0.1230 12 C7 -1.7771 -1.4995 2.2663 C.3 1 noname 0.1114 13 O3 0.9925 -3.0762 1.4347 O.3 1 noname -0.3860 14 C8 -1.3352 -2.9468 2.0197 C.3 1 noname 0.1123 15 C9 -1.9974 -1.2818 3.7646 C.3 1 noname 0.0722 16 O4 -2.4310 -3.6972 1.5172 O.3 1 noname -0.3873 17 O5 -2.3910 0.0630 3.9947 O.3 1 noname -0.3934 18 H1 2.2410 -1.7209 1.0588 H 1 noname 0.0759 19 H2 -1.0655 -1.1021 -0.2399 H 1 noname 0.0816 20 H3 4.7237 1.0546 -1.9174 H 1 noname 0.1257 21 H4 3.7059 2.4774 -1.9174 H 1 noname 0.1257 22 H5 4.2354 -0.5104 0.0248 H 1 noname 0.0666 23 H6 -0.4105 -3.4476 0.0760 H 1 noname 0.0671 24 H7 -2.6738 -1.2494 1.6993 H 1 noname 0.0656 25 H8 0.9644 -3.0695 2.3943 H 1 noname 0.2107 26 H9 -1.0136 -3.5118 2.8946 H 1 noname 0.0657 27 H10 -2.8475 -1.8904 4.0729 H 1 noname 0.0591 28 H11 -1.0365 -1.3935 4.2669 H 1 noname 0.0591 29 H12 -2.9422 -4.0473 2.2505 H 1 noname 0.2106 30 H13 -2.4385 0.2254 4.9396 H 1 noname 0.2101 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 4 6 1 6 7 4 1 7 5 8 1 8 5 9 1 9 6 9 2 10 7 10 1 11 7 11 1 12 10 12 1 13 11 13 1 14 11 14 1 15 12 15 1 16 12 14 1 17 14 16 1 18 15 17 1 19 6 18 1 20 7 19 1 21 8 20 1 22 8 21 1 23 9 22 1 24 11 23 1 25 12 24 1 26 13 25 1 27 14 26 1 28 15 27 1 29 15 28 1 30 16 29 1 31 17 30 1 @SUBSTRUCTURE 1 noname 1