@MOLECULE DB02302 32 31 1 SMALL USER_CHARGES @ATOM 1 O1 3.8215 -3.5595 0.8851 O.2 1 noname -0.2496 2 C1 3.5753 -2.8900 -0.1414 C.2 1 noname 0.1437 3 O2 3.5972 -3.4818 -1.3546 O.3 1 noname -0.2140 4 C2 3.2640 -1.4681 -0.0283 C.3 1 noname 0.0913 5 N1 4.2477 -0.6924 -0.7819 N.3 1 noname -0.3194 6 C3 1.8664 -1.2056 -0.5930 C.3 1 noname -0.0271 7 C4 1.5402 0.2846 -0.4745 C.3 1 noname -0.0382 8 C5 0.1426 0.5471 -1.0391 C.3 1 noname 0.0024 9 N2 -0.1581 1.9203 -0.9299 N.3 1 noname -0.1230 10 C6 -1.3546 2.1452 -1.4134 C.2 1 noname -0.1382 11 N3 -1.8301 3.3282 -1.4138 N.2 1 noname -0.2641 12 N4 -2.0627 1.1545 -1.8963 N.3 1 noname -0.1251 13 C7 -3.0861 3.5642 -1.9213 C.3 1 noname 0.0306 14 C8 -2.8423 0.5883 -0.8669 C.3 1 noname -0.0092 15 H1 3.5953 -4.4356 -1.2455 H 1 noname 0.2213 16 H2 3.3391 -1.1866 1.0220 H 1 noname 0.0571 17 H3 5.1291 -1.1113 -1.0422 H 1 noname 0.1191 18 H4 4.0459 0.2624 -1.0422 H 1 noname 0.1191 19 H5 1.9091 -1.4346 -1.6578 H 1 noname 0.0288 20 H6 1.1628 -1.7339 0.0503 H 1 noname 0.0288 21 H7 1.4974 0.5136 0.5904 H 1 noname 0.0280 22 H8 2.2438 0.8129 -1.1178 H 1 noname 0.0280 23 H9 0.1642 0.3407 -2.1092 H 1 noname 0.0432 24 H10 -0.5822 0.0415 -0.4011 H 1 noname 0.0432 25 H11 0.4174 2.6580 -0.5492 H 1 noname 0.1306 26 H12 -2.0168 0.8818 -2.8677 H 1 noname 0.1302 27 H13 -3.7907 3.6965 -1.1003 H 1 noname 0.0478 28 H14 -3.0672 4.4662 -2.5330 H 1 noname 0.0478 29 H15 -3.3959 2.7168 -2.5330 H 1 noname 0.0478 30 H16 -2.7941 -0.4988 -0.9306 H 1 noname 0.0396 31 H17 -2.4582 0.9130 0.1002 H 1 noname 0.0396 32 H18 -3.8773 0.9130 -0.9744 H 1 noname 0.0396 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 2 11 10 12 1 12 11 13 1 13 12 14 1 14 3 15 1 15 4 16 1 16 5 17 1 17 5 18 1 18 6 19 1 19 6 20 1 20 7 21 1 21 7 22 1 22 8 23 1 23 8 24 1 24 9 25 1 25 12 26 1 26 13 27 1 27 13 28 1 28 13 29 1 29 14 30 1 30 14 31 1 31 14 32 1 @SUBSTRUCTURE 1 noname 1