@MOLECULE DB03779 46 47 1 SMALL USER_CHARGES @ATOM 1 O1 0.8000 0.3431 0.0316 O.3 1 noname -0.3423 2 C1 1.9656 0.3428 -0.8355 C.3 1 noname 0.1761 3 C2 0.0978 1.5725 0.3440 C.3 1 noname 0.1123 4 O2 2.7507 -0.8540 -0.6451 O.3 1 noname -0.3419 5 C3 2.7881 1.6626 -0.8844 C.3 1 noname 0.0849 6 C4 0.3637 2.7810 -0.5961 C.3 1 noname 0.1102 7 C5 -1.3896 1.2148 0.4428 C.3 1 noname 0.0722 8 C6 1.9788 -2.0339 -0.9616 C.3 1 noname 0.1178 9 N1 3.6842 1.7927 0.2694 N.3 1 noname -0.3212 10 C7 1.8637 2.9202 -0.9951 C.3 1 noname 0.1026 11 O3 -0.0291 3.9928 0.0454 O.3 1 noname -0.3874 12 O4 -1.5774 0.2501 1.4677 O.3 1 noname -0.3934 13 C8 2.7164 -3.2695 -0.3558 C.3 1 noname 0.1115 14 C9 1.6110 -2.1699 -2.4875 C.3 1 noname 0.1115 15 O5 1.9119 3.3984 -2.3337 O.3 1 noname -0.3884 16 O6 2.1706 -3.5674 0.9209 O.3 1 noname -0.3874 17 C10 2.8080 -4.5744 -1.1980 C.3 1 noname 0.1111 18 O7 0.3128 -2.7315 -2.6132 O.3 1 noname -0.3874 19 C11 2.6170 -2.9911 -3.3461 C.3 1 noname 0.1111 20 O8 3.8919 -5.3640 -0.7310 O.3 1 noname -0.3874 21 C12 2.9226 -4.3958 -2.7445 C.3 1 noname 0.1111 22 O9 2.1042 -3.1410 -4.6618 O.3 1 noname -0.3874 23 O10 2.1233 -5.3731 -3.3944 O.3 1 noname -0.3874 24 H1 1.5308 0.2215 -1.8277 H 1 noname 0.0940 25 H2 0.5263 1.8849 1.2963 H 1 noname 0.0657 26 H3 3.4571 1.6091 -1.7433 H 1 noname 0.0544 27 H4 -0.2652 2.6745 -1.4801 H 1 noname 0.0656 28 H5 -1.9292 2.1012 0.7761 H 1 noname 0.0591 29 H6 -1.6795 0.7158 -0.4819 H 1 noname 0.0591 30 H7 1.0257 -1.8737 -0.4576 H 1 noname 0.0661 31 H8 4.6835 1.8375 0.1302 H 1 noname 0.1189 32 H9 3.3019 1.8375 1.2032 H 1 noname 0.1189 33 H10 2.2911 3.6645 -0.3233 H 1 noname 0.0647 34 H11 0.0083 3.8774 0.9977 H 1 noname 0.2106 35 H12 -1.5089 -0.6315 1.0939 H 1 noname 0.2101 36 H13 3.7483 -2.9514 -0.2073 H 1 noname 0.0657 37 H14 1.5504 -1.1718 -2.9211 H 1 noname 0.0657 38 H15 1.9337 2.6537 -2.9390 H 1 noname 0.2106 39 H16 2.1223 -4.5195 1.0340 H 1 noname 0.2106 40 H17 1.8993 -5.1441 -1.0031 H 1 noname 0.0657 41 H18 -0.0533 -2.8899 -1.7400 H 1 noname 0.2106 42 H19 3.5450 -2.4301 -3.4566 H 1 noname 0.0657 43 H20 3.8956 -5.3667 0.2289 H 1 noname 0.2106 44 H21 3.9618 -4.6078 -2.9959 H 1 noname 0.0657 45 H22 2.0234 -4.0748 -4.8692 H 1 noname 0.2106 46 H23 1.6810 -5.9141 -2.7361 H 1 noname 0.2106 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 8 4 1 8 5 9 1 9 5 10 1 10 6 11 1 11 6 10 1 12 7 12 1 13 8 13 1 14 8 14 1 15 10 15 1 16 13 16 1 17 13 17 1 18 14 18 1 19 14 19 1 20 17 20 1 21 17 21 1 22 19 22 1 23 19 21 1 24 21 23 1 25 2 24 1 26 3 25 1 27 5 26 1 28 6 27 1 29 7 28 1 30 7 29 1 31 8 30 1 32 9 31 1 33 9 32 1 34 10 33 1 35 11 34 1 36 12 35 1 37 13 36 1 38 14 37 1 39 15 38 1 40 16 39 1 41 17 40 1 42 18 41 1 43 19 42 1 44 20 43 1 45 21 44 1 46 22 45 1 47 23 46 1 @SUBSTRUCTURE 1 noname 1