@MOLECULE DB04726 31 33 1 SMALL USER_CHARGES @ATOM 1 O1 3.2787 1.2016 -0.5583 O.2 1 noname -0.2477 2 C1 2.0414 1.1945 -0.3800 C.2 1 noname 0.1169 3 N1 1.3489 0.0142 -0.3415 N.2 1 noname -0.1351 4 N2 1.3560 2.3614 -0.2203 N.3 1 noname 0.1119 5 C2 0.0060 0.0127 -0.1304 C.2 1 noname 0.0491 6 C3 0.0119 2.4312 0.0316 C.2 1 noname 0.1066 7 N3 -0.7316 -1.1455 -0.1318 N.3 1 noname 0.0191 8 C4 -0.7179 1.2271 0.1307 C.2 1 noname 0.1035 9 O2 -0.5558 3.5361 0.1707 O.2 1 noname -0.2724 10 C5 -2.0589 -1.2308 0.1798 C.2 1 noname 0.0025 11 C6 -0.0676 -2.3391 -0.4820 C.3 1 noname -0.0018 12 N4 -2.0366 1.1402 0.4643 N.2 1 noname -0.1928 13 C7 -2.7390 -0.0339 0.5233 C.2 1 noname -0.0118 14 C8 -2.6226 -2.4634 0.4880 C.2 1 noname -0.0502 15 C9 -4.1282 -0.0113 0.5648 C.2 1 noname -0.0243 16 C10 -3.8526 -2.5235 1.1327 C.2 1 noname -0.0565 17 C11 -4.7217 -1.3075 0.9681 C.2 1 noname -0.0713 18 C12 -4.2707 -3.6840 1.9137 C.3 1 noname -0.0015 19 C13 -6.1587 -1.4048 1.2071 C.3 1 noname -0.0043 20 H1 1.8746 3.2251 -0.2929 H 1 noname 0.1424 21 H2 0.2275 -2.8697 0.4233 H 1 noname 0.0403 22 H3 -0.7363 -2.9678 -1.0699 H 1 noname 0.0403 23 H4 0.8192 -2.1025 -1.0699 H 1 noname 0.0403 24 H5 -2.1001 -3.3829 0.2242 H 1 noname 0.0643 25 H6 -4.6764 0.8973 0.3155 H 1 noname 0.0648 26 H7 -4.1884 -3.4556 2.9763 H 1 noname 0.0280 27 H8 -5.3052 -3.9298 1.6739 H 1 noname 0.0280 28 H9 -3.6306 -4.5331 1.6739 H 1 noname 0.0280 29 H10 -6.3485 -1.4176 2.2804 H 1 noname 0.0280 30 H11 -6.6604 -0.5467 0.7597 H 1 noname 0.0280 31 H12 -6.5402 -2.3226 0.7597 H 1 noname 0.0280 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 4 6 1 6 5 7 1 7 5 8 1 8 6 9 2 9 6 8 1 10 7 10 1 11 7 11 1 12 8 12 2 13 10 13 2 14 10 14 1 15 12 13 1 16 13 15 1 17 14 16 2 18 15 17 2 19 16 18 1 20 16 17 1 21 17 19 1 22 4 20 1 23 11 21 1 24 11 22 1 25 11 23 1 26 14 24 1 27 15 25 1 28 18 26 1 29 18 27 1 30 18 28 1 31 19 29 1 32 19 30 1 33 19 31 1 @SUBSTRUCTURE 1 noname 1