@MOLECULE DB04096 44 45 1 SMALL USER_CHARGES @ATOM 1 O1 5.6956 0.4075 -0.7777 O.3 1 noname -0.3413 2 C1 4.3820 0.8201 -0.2743 C.3 1 noname 0.1869 3 C2 6.9359 1.0723 -0.3325 C.3 1 noname 0.1124 4 O2 3.4669 -0.3217 -0.2475 O.3 1 noname -0.3413 5 C3 4.3791 1.6558 1.0331 C.3 1 noname 0.1334 6 C4 6.9502 1.4360 1.1945 C.3 1 noname 0.1112 7 C5 8.1367 0.1809 -0.6558 C.3 1 noname 0.0722 8 C6 2.0480 0.0035 -0.1105 C.3 1 noname 0.1144 9 O3 4.4238 3.0381 0.7113 O.3 1 noname -0.3849 10 C7 5.5900 1.2949 1.9356 C.3 1 noname 0.1134 11 O4 7.4459 2.7561 1.3621 O.3 1 noname -0.3874 12 O5 8.1963 -0.0431 -2.0567 O.3 1 noname -0.3934 13 C8 1.5548 0.7857 -1.3732 C.3 1 noname 0.1162 14 C9 1.2428 -1.3199 0.0888 C.3 1 noname 0.1046 15 O6 5.4460 -0.0352 2.4115 O.3 1 noname -0.3873 16 O7 0.3379 1.4840 -1.1112 O.3 1 noname -0.3870 17 C10 1.5091 -0.1350 -2.6295 C.3 1 noname 0.1460 18 N1 0.9871 -1.9961 -1.1317 N.2 1 noname -0.2140 19 C11 -0.0186 -1.0865 0.9376 C.3 1 noname 0.0683 20 O8 2.8161 -0.1144 -3.1930 O.3 1 noname -0.3817 21 C12 1.1112 -1.5193 -2.3308 C.2 1 noname 0.0362 22 O9 -0.7181 -2.3125 1.0930 O.3 1 noname -0.3939 23 O10 0.8654 -2.3258 -3.3465 O.3 1 noname -0.2566 24 H1 4.0129 1.4911 -1.0499 H 1 noname 0.0951 25 H2 6.9554 1.9919 -0.9174 H 1 noname 0.0657 26 H3 3.4427 1.5175 1.5736 H 1 noname 0.0682 27 H4 7.6604 0.7771 1.6941 H 1 noname 0.0657 28 H5 9.0434 0.7340 -0.4109 H 1 noname 0.0591 29 H6 7.9592 -0.7987 -0.2119 H 1 noname 0.0591 30 H7 1.9596 0.6394 0.7704 H 1 noname 0.0656 31 H8 4.4405 3.5546 1.5204 H 1 noname 0.2108 32 H9 5.5861 1.9255 2.8247 H 1 noname 0.0658 33 H10 7.5201 2.9535 2.2986 H 1 noname 0.2106 34 H11 8.2037 -0.9873 -2.2298 H 1 noname 0.2101 35 H12 2.2031 1.6322 -1.5992 H 1 noname 0.0661 36 H13 1.8545 -2.0769 0.5797 H 1 noname 0.0604 37 H14 5.4462 -0.0333 3.3715 H 1 noname 0.2106 38 H15 0.2091 1.5579 -0.1628 H 1 noname 0.2107 39 H16 0.7895 0.1991 -3.3769 H 1 noname 0.0719 40 H17 0.2961 -0.8038 1.9422 H 1 noname 0.0587 41 H18 -0.6912 -0.4392 0.3748 H 1 noname 0.0587 42 H19 3.4682 -0.1041 -2.4886 H 1 noname 0.2112 43 H20 -0.8266 -2.5027 2.0277 H 1 noname 0.2101 44 H21 0.9359 -3.2379 -3.0552 H 1 noname 0.2196 @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 18 21 2 23 19 22 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 10 32 1 34 11 33 1 35 12 34 1 36 13 35 1 37 14 36 1 38 15 37 1 39 16 38 1 40 17 39 1 41 19 40 1 42 19 41 1 43 20 42 1 44 22 43 1 45 23 44 1 @SUBSTRUCTURE 1 noname 1