@MOLECULE DB04543 32 34 1 SMALL USER_CHARGES @ATOM 1 S1 3.7634 -0.5685 -0.1321 S.3 1 noname -0.0656 2 C1 5.2195 -1.2034 0.6032 C.2 1 noname -0.0181 3 C2 2.4084 -1.7892 0.0687 C.3 1 noname 0.0281 4 N1 6.4012 -0.5817 0.4790 N.2 1 noname -0.2246 5 N2 5.3411 -2.2773 1.3999 N.3 1 noname -0.0315 6 C3 1.1116 -1.0985 -0.0845 C.2 1 noname 0.0036 7 C4 7.2931 -1.2515 1.2146 C.2 1 noname 0.0103 8 C5 6.6207 -2.3263 1.7985 C.2 1 noname -0.0753 9 C6 0.3768 -0.5892 1.0340 C.2 1 noname 0.0119 10 C7 0.6132 -0.9479 -1.4105 C.2 1 noname -0.0326 11 N3 0.8301 -0.7115 2.3285 N.2 1 noname -0.2275 12 C8 -0.8773 0.0779 0.7773 C.2 1 noname 0.0282 13 C9 -0.6141 -0.2836 -1.6426 C.2 1 noname -0.0142 14 C10 0.1258 -0.2297 3.3922 C.2 1 noname -0.0867 15 C11 -1.5847 0.5644 1.8986 C.2 1 noname 0.0547 16 C12 -1.3576 0.2255 -0.5499 C.2 1 noname -0.0138 17 N4 -1.0720 -0.1364 -2.8933 N.3 1 noname -0.1540 18 N5 -1.0658 0.3943 3.1533 N.3 1 noname 0.0410 19 N6 0.5912 -0.3651 4.6415 N.3 1 noname -0.1247 20 O1 -2.6797 1.1476 1.7457 O.2 1 noname -0.2876 21 H1 2.4099 -2.4973 -0.7601 H 1 noname 0.0435 22 H2 2.3743 -2.1525 1.0958 H 1 noname 0.0435 23 H3 4.6087 -2.9256 1.6518 H 1 noname 0.1542 24 H4 8.3437 -0.9795 1.3164 H 1 noname 0.0853 25 H5 7.0313 -3.0864 2.4630 H 1 noname 0.0806 26 H6 1.1763 -1.3448 -2.2552 H 1 noname 0.0643 27 H7 -2.3046 0.7337 -0.7315 H 1 noname 0.0648 28 H8 -2.0659 -0.0809 -3.0639 H 1 noname 0.1242 29 H9 -0.4232 -0.0809 -3.6654 H 1 noname 0.1242 30 H10 -1.5884 0.7470 3.9424 H 1 noname 0.1400 31 H11 1.5863 -0.4161 4.8069 H 1 noname 0.1268 32 H12 -0.0530 -0.4161 5.4177 H 1 noname 0.1268 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 6 9 2 9 6 10 1 10 7 8 2 11 9 11 1 12 9 12 1 13 10 13 2 14 11 14 2 15 12 15 1 16 12 16 2 17 13 17 1 18 13 16 1 19 14 18 1 20 14 19 1 21 15 20 2 22 15 18 1 23 3 21 1 24 3 22 1 25 5 23 1 26 7 24 1 27 8 25 1 28 10 26 1 29 16 27 1 30 17 28 1 31 17 29 1 32 18 30 1 33 19 31 1 34 19 32 1 @SUBSTRUCTURE 1 noname 1