@MOLECULE 73656839 29 30 1 SMALL USER_CHARGES @ATOM 1 O1 -1.4815 1.9233 0.5825 O.2 1 noname -0.2974 2 O2 4.4082 1.1767 -1.3359 O.3 1 noname -0.1899 3 O3 7.8539 1.2021 -2.4401 O.3 1 noname -0.2107 4 O4 6.3119 2.7789 -1.9834 O.2 1 noname -0.2454 5 N1 3.5517 0.2937 -1.0408 N.2 1 noname -0.1971 6 C1 1.3213 -0.3316 -0.3117 C.2 1 noname 0.0104 7 C2 0.0073 0.0938 0.1146 C.2 1 noname 0.0091 8 C3 0.7245 2.4217 -0.1755 C.2 1 noname 0.0469 9 C4 2.3805 0.6391 -0.6738 C.2 1 noname 0.0406 10 C5 -0.3573 1.5241 0.2094 C.2 1 noname 0.0750 11 C6 1.9514 2.0264 -0.5691 C.2 1 noname 0.0270 12 C7 1.6410 -1.7139 -0.3910 C.2 1 noname -0.0206 13 C8 -0.9861 -0.8642 0.4628 C.2 1 noname -0.0122 14 C9 0.4646 3.8272 -0.1322 C.3 1 noname -0.0358 15 C10 0.6380 -2.6664 -0.0404 C.2 1 noname -0.0354 16 C11 -0.6621 -2.2516 0.3825 C.2 1 noname -0.0388 17 C12 5.6254 0.5488 -1.7109 C.3 1 noname 0.1626 18 C13 6.6139 1.5678 -2.0516 C.2 1 noname 0.1498 19 H1 2.6076 2.7296 -0.8038 H 1 noname 0.0650 20 H2 2.5668 -2.0185 -0.6919 H 1 noname 0.0629 21 H3 -1.9132 -0.5643 0.7643 H 1 noname 0.0630 22 H4 -0.3595 4.0652 -0.8047 H 1 noname 0.0281 23 H5 0.1990 4.1165 0.8846 H 1 noname 0.0281 24 H6 1.3563 4.3713 -0.4435 H 1 noname 0.0281 25 H7 0.8532 -3.6620 -0.0927 H 1 noname 0.0622 26 H8 -1.3626 -2.9510 0.6284 H 1 noname 0.0622 27 H9 5.4522 -0.0926 -2.5751 H 1 noname 0.0705 28 H10 5.9949 -0.0526 -0.8804 H 1 noname 0.0705 29 H11 8.3595 1.7672 -3.0610 H 1 noname 0.2213 @BOND 1 1 10 2 2 2 5 1 3 2 17 1 4 3 18 1 5 3 29 1 6 4 18 2 7 5 9 2 8 6 7 1 9 6 9 1 10 6 12 2 11 7 10 1 12 7 13 2 13 8 10 1 14 8 11 2 15 8 14 1 16 9 11 1 17 11 19 1 18 12 15 1 19 12 20 1 20 13 16 1 21 13 21 1 22 14 22 1 23 14 23 1 24 14 24 1 25 15 16 2 26 15 25 1 27 16 26 1 28 17 18 1 29 17 27 1 30 17 28 1 @SUBSTRUCTURE 1 noname 1