@MOLECULE DB01416 45 47 1 SMALL USER_CHARGES @ATOM 1 S1 1.6971 -0.1084 2.2372 S.3 1 noname -0.1351 2 C1 0.9147 0.1899 0.6055 C.3 1 noname 0.0924 3 C2 1.4961 -1.9311 2.4725 C.3 1 noname 0.0204 4 N1 -0.2360 -0.6196 0.5431 N.3 1 noname 0.0612 5 C3 0.0466 1.4395 0.3118 C.3 1 noname 0.1144 6 C4 0.4371 -2.5585 1.6737 C.2 1 noname 0.0246 7 C5 -0.4034 -1.9389 0.7840 C.2 1 noname 0.0379 8 C6 -1.0153 0.4324 0.2559 C.2 1 noname 0.0862 9 N2 -0.0338 2.3693 1.3803 N.3 1 noname -0.0539 10 C7 0.4776 -3.9804 1.9095 C.3 1 noname 0.0702 11 C8 -1.4404 -2.5535 0.0665 C.2 1 noname 0.1020 12 O1 -2.2343 0.5581 0.0044 O.2 1 noname -0.2823 13 C9 0.5641 3.5871 1.4204 C.2 1 noname 0.0703 14 O2 0.9962 -4.6207 0.7495 O.3 1 noname -0.3801 15 O3 -1.7599 -2.1764 -1.0876 O.2 1 noname -0.2528 16 O4 -2.1869 -3.5564 0.5880 O.3 1 noname -0.2141 17 O5 1.2942 3.9489 0.4612 O.2 1 noname -0.2787 18 C10 0.3766 4.4457 2.5093 C.2 1 noname 0.1151 19 C11 0.7243 -5.9986 0.9517 C.3 1 noname 0.0360 20 N3 -0.7939 4.5409 3.0749 N.2 1 noname -0.1631 21 C12 1.3909 5.3083 3.0069 C.2 1 noname 0.0598 22 O6 -1.9682 4.0593 2.7939 O.3 1 noname -0.1945 23 N4 1.0961 6.2617 3.9590 N.2 1 noname -0.2161 24 C13 2.7461 5.2794 2.5769 C.2 1 noname 0.0500 25 C14 -2.3367 2.7671 3.3072 C.3 1 noname 0.0662 26 C15 2.0758 7.0792 4.4147 C.2 1 noname 0.0986 27 S2 3.4985 6.5596 3.5234 S.3 1 noname -0.1832 28 N5 2.0256 8.0562 5.3290 N.3 1 noname -0.0904 29 H1 1.6710 0.1031 -0.1746 H 1 noname 0.0615 30 H2 2.3744 -2.4513 2.0904 H 1 noname 0.0429 31 H3 1.1378 -2.1353 3.4815 H 1 noname 0.0429 32 H4 0.2054 2.2080 -0.4448 H 1 noname 0.0592 33 H5 -0.5754 2.1394 2.2013 H 1 noname 0.1323 34 H6 1.1962 -4.1533 2.7106 H 1 noname 0.0615 35 H7 -0.5530 -4.3178 2.0195 H 1 noname 0.0615 36 H8 -2.1552 -3.5138 1.5466 H 1 noname 0.2217 37 H9 0.6831 -6.2077 2.0207 H 1 noname 0.0529 38 H10 -0.2326 -6.2510 0.4949 H 1 noname 0.0529 39 H11 1.5137 -6.5955 0.4949 H 1 noname 0.0529 40 H12 3.0756 4.5634 1.8241 H 1 noname 0.0764 41 H13 -2.3292 2.7934 4.3969 H 1 noname 0.0558 42 H14 -3.3359 2.5083 2.9569 H 1 noname 0.0558 43 H15 -1.6241 2.0203 2.9569 H 1 noname 0.0558 44 H16 2.8802 8.4695 5.6739 H 1 noname 0.1266 45 H17 1.1332 8.3798 5.6739 H 1 noname 0.1266 @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 20 22 1 24 21 23 1 25 21 24 2 26 22 25 1 27 23 26 2 28 24 27 1 29 26 28 1 30 26 27 1 31 2 29 1 32 3 30 1 33 3 31 1 34 5 32 1 35 9 33 1 36 10 34 1 37 10 35 1 38 16 36 1 39 19 37 1 40 19 38 1 41 19 39 1 42 24 40 1 43 25 41 1 44 25 42 1 45 25 43 1 46 28 44 1 47 28 45 1 @SUBSTRUCTURE 1 noname 1