@MOLECULE DB03286 31 31 1 SMALL USER_CHARGES @ATOM 1 O1 0.0211 0.7087 0.0054 O.3 1 noname -0.3440 2 C1 1.2405 0.6875 0.8154 C.3 1 noname 0.2670 3 C2 -0.1223 -0.1796 -1.1497 C.3 1 noname 0.1114 4 N1 1.0116 -0.0234 1.9699 N.2 1 noname -0.0643 5 C3 2.5214 0.1445 0.1170 C.3 1 noname 0.1320 6 C4 1.5195 2.1044 1.3210 C.3 1 noname 0.1508 7 C5 0.7738 -1.4529 -1.1556 C.3 1 noname 0.1111 8 C6 -1.5892 -0.5877 -1.3002 C.3 1 noname 0.0722 9 N2 0.2405 -0.8913 1.9739 N.1 1 noname 0.0178 10 O2 3.0618 1.1494 -0.7283 O.3 1 noname -0.3859 11 C7 2.2398 -1.1427 -0.7193 C.3 1 noname 0.1124 12 O3 0.4253 2.5498 2.1089 O.3 1 noname -0.3744 13 N3 2.7354 2.1016 2.1328 N.3 1 noname -0.3029 14 O4 0.7776 -2.0231 -2.4561 O.3 1 noname -0.3874 15 O5 -2.3857 0.5720 -1.4932 O.3 1 noname -0.3934 16 N4 -0.5306 -1.7592 1.9779 N.2 1 noname -0.0951 17 O6 2.7831 -2.2707 -0.0494 O.3 1 noname -0.3873 18 H1 0.2240 0.4631 -1.9591 H 1 noname 0.0656 19 H2 3.2940 -0.0525 0.8602 H 1 noname 0.0671 20 H3 1.6358 2.8251 0.5116 H 1 noname 0.0815 21 H4 0.3417 -2.2165 -0.5088 H 1 noname 0.0657 22 H5 -1.6867 -1.1638 -2.2203 H 1 noname 0.0591 23 H6 -1.9202 -1.0135 -0.3529 H 1 noname 0.0591 24 H7 3.4387 1.8504 -0.1915 H 1 noname 0.2107 25 H8 2.7960 -1.0117 -1.6476 H 1 noname 0.0657 26 H9 0.6439 2.4608 3.0395 H 1 noname 0.2123 27 H10 3.1534 1.2259 2.4132 H 1 noname 0.1210 28 H11 3.1574 2.9753 2.4132 H 1 noname 0.1210 29 H12 0.7774 -2.9805 -2.3857 H 1 noname 0.2106 30 H13 -2.6348 0.9347 -0.6399 H 1 noname 0.2101 31 H14 2.7202 -2.1402 0.8996 H 1 noname 0.2106 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 2 6 1 6 3 7 1 7 3 8 1 8 4 9 2 9 5 10 1 10 5 11 1 11 6 12 1 12 6 13 1 13 7 14 1 14 7 11 1 15 8 15 1 16 9 16 2 17 11 17 1 18 3 18 1 19 5 19 1 20 6 20 1 21 7 21 1 22 8 22 1 23 8 23 1 24 10 24 1 25 11 25 1 26 12 26 1 27 13 27 1 28 13 28 1 29 14 29 1 30 15 30 1 31 17 31 1 @SUBSTRUCTURE 1 noname 1