@MOLECULE DB03550 45 46 1 SMALL USER_CHARGES @ATOM 1 S1 2.7422 -0.5198 1.5051 S.3 1 noname -0.1310 2 C1 1.4715 -1.8327 1.3257 C.3 1 noname 0.0376 3 C2 1.8700 0.8466 0.6364 C.3 1 noname 0.0954 4 C3 0.2701 -0.8605 1.3998 C.3 1 noname 0.1181 5 C4 1.4821 -2.7259 2.5678 C.3 1 noname -0.0486 6 C5 1.5176 -2.5611 -0.0190 C.3 1 noname -0.0486 7 N1 0.4584 0.4642 0.6786 N.3 1 noname -0.0405 8 C6 1.6513 2.1529 1.3681 C.3 1 noname 0.1511 9 C7 -0.9262 -1.5256 0.8917 C.2 1 noname 0.1448 10 C8 0.2310 1.6101 1.5914 C.2 1 noname 0.0641 11 N2 2.3417 2.1335 2.5571 N.2 1 noname -0.2211 12 O1 -1.9230 -1.6701 1.6319 O.2 1 noname -0.2489 13 O2 -0.9558 -1.9844 -0.3776 O.3 1 noname -0.2134 14 O3 -0.7420 1.9891 2.2786 O.2 1 noname -0.2839 15 C9 2.7866 3.2202 3.0538 C.2 1 noname 0.0218 16 O4 2.5845 4.3639 2.4266 O.3 1 noname -0.2649 17 C10 3.5046 3.1999 4.2903 C.3 1 noname 0.0116 18 C11 4.9974 3.0159 4.0103 C.3 1 noname -0.0437 19 C12 5.7656 2.9942 5.3333 C.3 1 noname -0.0279 20 C13 7.2585 2.8102 5.0533 C.3 1 noname 0.0913 21 N3 7.9925 2.7894 6.3175 N.3 1 noname -0.3194 22 C14 7.7390 3.9157 4.2296 C.2 1 noname 0.1437 23 O5 8.2366 3.6875 3.1059 O.2 1 noname -0.2496 24 O6 7.6459 5.1844 4.6816 O.3 1 noname -0.2140 25 H1 2.3137 1.1056 -0.3249 H 1 noname 0.0617 26 H2 0.1146 -0.6089 2.4489 H 1 noname 0.0595 27 H3 1.4795 -3.7724 2.2629 H 1 noname 0.0245 28 H4 2.3772 -2.5209 3.1552 H 1 noname 0.0245 29 H5 0.5973 -2.5209 3.1704 H 1 noname 0.0245 30 H6 1.5118 -3.6378 0.1506 H 1 noname 0.0245 31 H7 0.6475 -2.2822 -0.6133 H 1 noname 0.0245 32 H8 2.4264 -2.2822 -0.5523 H 1 noname 0.0245 33 H9 1.9228 3.1449 1.0068 H 1 noname 0.0676 34 H10 -0.9556 -2.9444 -0.3709 H 1 noname 0.2213 35 H11 2.4607 5.0647 3.0710 H 1 noname 0.2195 36 H12 3.3645 4.1888 4.7268 H 1 noname 0.0353 37 H13 3.1510 2.3153 4.8200 H 1 noname 0.0353 38 H14 5.1143 2.0290 3.5624 H 1 noname 0.0272 39 H15 5.3277 3.9025 3.4692 H 1 noname 0.0272 40 H16 5.6488 3.9810 5.7812 H 1 noname 0.0288 41 H17 5.4353 2.1075 5.8745 H 1 noname 0.0288 42 H18 7.4626 1.8791 4.5246 H 1 noname 0.0571 43 H19 9.0024 2.7823 6.3150 H 1 noname 0.1191 44 H20 7.4896 2.7823 7.1934 H 1 noname 0.1191 45 H21 7.6461 5.1829 5.6416 H 1 noname 0.2213 @BOND 1 1 2 1 2 3 1 1 3 2 4 1 4 2 5 1 5 2 6 1 6 3 7 1 7 3 8 1 8 4 9 1 9 4 7 1 10 7 10 1 11 8 11 1 12 8 10 1 13 9 12 2 14 9 13 1 15 10 14 2 16 11 15 2 17 15 16 1 18 15 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 20 22 1 24 22 23 2 25 22 24 1 26 3 25 1 27 4 26 1 28 5 27 1 29 5 28 1 30 5 29 1 31 6 30 1 32 6 31 1 33 6 32 1 34 8 33 1 35 13 34 1 36 16 35 1 37 17 36 1 38 17 37 1 39 18 38 1 40 18 39 1 41 19 40 1 42 19 41 1 43 20 42 1 44 21 43 1 45 21 44 1 46 24 45 1 @SUBSTRUCTURE 1 noname 1