@MOLECULE DB01326 49 52 1 SMALL USER_CHARGES @ATOM 1 S1 1.8986 0.0898 2.3145 S.3 1 noname -0.1351 2 C1 3.4866 -0.6079 1.7095 C.3 1 noname 0.0924 3 C2 0.7894 -1.3871 2.4790 C.3 1 noname 0.0189 4 N1 3.2131 -1.6410 0.7969 N.3 1 noname 0.0603 5 C3 4.3070 0.0410 0.5786 C.3 1 noname 0.1142 6 C4 1.1935 -2.5464 1.6778 C.2 1 noname 0.0146 7 C5 2.2964 -2.6010 0.8980 C.2 1 noname 0.0336 8 C6 3.9971 -1.2198 -0.2967 C.2 1 noname 0.0861 9 N2 3.8213 1.3243 0.0369 N.3 1 noname -0.0596 10 C7 0.3238 -3.6864 1.6691 C.3 1 noname 0.0249 11 C8 2.4844 -3.7263 0.1579 C.2 1 noname 0.1010 12 O1 4.3013 -1.6500 -1.4302 O.2 1 noname -0.2823 13 C9 4.4963 2.4445 0.7232 C.2 1 noname 0.0579 14 S2 -0.7246 -3.6028 0.1695 S.3 1 noname -0.0373 15 O2 3.6427 -4.1062 -0.1188 O.2 1 noname -0.2530 16 O3 1.4201 -4.4332 -0.2781 O.3 1 noname -0.2142 17 O4 5.3144 2.3419 1.6627 O.2 1 noname -0.2843 18 C10 4.0268 3.7384 0.0928 C.3 1 noname 0.1522 19 C11 -2.0944 -4.6818 0.4103 C.2 1 noname 0.0758 20 O5 4.3598 3.7405 -1.2876 O.3 1 noname -0.3789 21 C12 4.6789 4.8658 0.7525 C.2 1 noname -0.0387 22 N3 -2.9887 -4.9211 -0.5452 N.2 1 noname -0.1041 23 N4 -2.4626 -5.3164 1.5274 N.3 1 noname 0.0718 24 C13 3.9137 5.8345 1.3914 C.2 1 noname -0.0466 25 C14 6.0649 4.9706 0.7415 C.2 1 noname -0.0466 26 N5 -3.8844 -5.6759 0.0015 N.2 1 noname -0.0818 27 N6 -3.5732 -5.9147 1.2321 N.2 1 noname -0.1731 28 C15 -1.7861 -5.3317 2.7645 C.3 1 noname -0.0070 29 C16 4.5345 6.9079 2.0195 C.2 1 noname -0.0577 30 C17 6.6857 6.0440 1.3696 C.2 1 noname -0.0577 31 C18 5.9206 7.0127 2.0085 C.2 1 noname -0.0609 32 H1 4.1161 -0.7974 2.5790 H 1 noname 0.0615 33 H2 0.8618 -1.7960 3.4868 H 1 noname 0.0428 34 H3 -0.1877 -1.1679 2.0486 H 1 noname 0.0428 35 H4 5.3097 0.4298 0.7561 H 1 noname 0.0592 36 H5 3.1308 1.4212 -0.6937 H 1 noname 0.1320 37 H6 1.0219 -4.5213 1.6083 H 1 noname 0.0432 38 H7 -0.2738 -3.5401 2.5688 H 1 noname 0.0432 39 H8 0.9243 -4.7624 0.4751 H 1 noname 0.2217 40 H9 2.9457 3.8604 0.1600 H 1 noname 0.0750 41 H10 4.4351 2.8359 -1.6000 H 1 noname 0.2116 42 H11 2.8268 5.7524 1.4000 H 1 noname 0.0626 43 H12 6.6649 4.2110 0.2405 H 1 noname 0.0626 44 H13 -1.6171 -6.3633 3.0735 H 1 noname 0.0455 45 H14 -0.8283 -4.8219 2.6611 H 1 noname 0.0455 46 H15 -2.3900 -4.8219 3.5151 H 1 noname 0.0455 47 H16 3.9345 7.6675 2.5205 H 1 noname 0.0622 48 H17 7.7726 6.1261 1.3610 H 1 noname 0.0622 49 H18 6.4074 7.8544 2.5010 H 1 noname 0.0622 @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 1 22 18 21 1 23 19 22 2 24 19 23 1 25 21 24 2 26 21 25 1 27 22 26 1 28 23 27 1 29 23 28 1 30 24 29 1 31 25 30 2 32 26 27 2 33 29 31 2 34 30 31 1 35 2 32 1 36 3 33 1 37 3 34 1 38 5 35 1 39 9 36 1 40 10 37 1 41 10 38 1 42 16 39 1 43 18 40 1 44 20 41 1 45 24 42 1 46 25 43 1 47 28 44 1 48 28 45 1 49 28 46 1 50 29 47 1 51 30 48 1 52 31 49 1 @SUBSTRUCTURE 1 noname 1