@MOLECULE DB04149 41 43 1 SMALL USER_CHARGES @ATOM 1 O1 1.7736 -0.9999 3.7473 O.2 1 noname -0.2967 2 C1 0.9219 -0.8049 2.8534 C.2 1 noname 0.0377 3 N1 -0.4700 -1.2754 2.8374 N.3 1 noname -0.0798 4 C2 1.1121 -0.0317 1.5582 C.3 1 noname 0.0293 5 C3 -0.8797 -1.3675 1.4311 C.3 1 noname 0.0100 6 C4 0.3533 -0.9566 0.6032 C.3 1 noname 0.0052 7 C5 0.1427 -0.3517 -0.7282 C.2 1 noname -0.0549 8 C6 1.1481 -0.6346 -1.6949 C.2 1 noname -0.0162 9 C7 -0.9377 0.5367 -1.0758 C.2 1 noname -0.0575 10 C8 1.0953 0.0310 -2.9574 C.2 1 noname 0.0269 11 C9 -1.0431 1.1538 -2.3477 C.2 1 noname -0.0207 12 O2 2.1278 -0.1631 -3.8264 O.3 1 noname -0.2625 13 C10 -0.0085 0.8897 -3.2822 C.2 1 noname 0.0258 14 C11 3.1471 0.8563 -3.7431 C.3 1 noname 0.0644 15 O3 -0.0633 1.4591 -4.5050 O.3 1 noname -0.2672 16 C12 4.2230 0.6375 -4.7923 C.3 1 noname -0.0262 17 C13 3.9804 0.8920 -2.4456 C.3 1 noname -0.0262 18 C14 -0.7674 0.6044 -5.3940 C.3 1 noname 0.0424 19 C15 5.2599 1.6796 -4.3396 C.3 1 noname -0.0507 20 C16 5.1911 1.7419 -2.8066 C.3 1 noname -0.0507 21 H1 -1.0389 -1.4945 3.6426 H 1 noname 0.1309 22 H2 0.5781 0.9156 1.6332 H 1 noname 0.0367 23 H3 2.1699 -0.0417 1.2955 H 1 noname 0.0367 24 H4 -1.0896 -2.4187 1.2335 H 1 noname 0.0439 25 H5 -1.6576 -0.6188 1.2810 H 1 noname 0.0439 26 H6 0.8913 -1.8356 0.2483 H 1 noname 0.0370 27 H7 1.9426 -1.3470 -1.4728 H 1 noname 0.0654 28 H8 -1.7130 0.7524 -0.3408 H 1 noname 0.0626 29 H9 -1.8828 1.8029 -2.5962 H 1 noname 0.0651 30 H10 2.5025 1.7272 -3.8625 H 1 noname 0.0608 31 H11 4.6421 -0.3595 -4.6562 H 1 noname 0.0293 32 H12 3.8257 0.9337 -5.7631 H 1 noname 0.0293 33 H13 3.4091 1.4322 -1.6907 H 1 noname 0.0293 34 H14 4.3336 -0.1189 -2.2419 H 1 noname 0.0293 35 H15 -1.3565 -0.1109 -4.8200 H 1 noname 0.0535 36 H16 -1.4299 1.1998 -6.0221 H 1 noname 0.0535 37 H17 -0.0560 0.0681 -6.0221 H 1 noname 0.0535 38 H18 6.2446 1.2944 -4.6044 H 1 noname 0.0267 39 H19 4.9337 2.6482 -4.7183 H 1 noname 0.0267 40 H20 4.9707 2.7706 -2.5215 H 1 noname 0.0267 41 H21 6.0758 1.2439 -2.4098 H 1 noname 0.0267 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 2 12 10 12 1 13 10 13 2 14 11 13 1 15 12 14 1 16 13 15 1 17 14 16 1 18 14 17 1 19 15 18 1 20 16 19 1 21 17 20 1 22 19 20 1 23 3 21 1 24 4 22 1 25 4 23 1 26 5 24 1 27 5 25 1 28 6 26 1 29 8 27 1 30 9 28 1 31 11 29 1 32 14 30 1 33 16 31 1 34 16 32 1 35 17 33 1 36 17 34 1 37 18 35 1 38 18 36 1 39 18 37 1 40 19 38 1 41 19 39 1 42 20 40 1 43 20 41 1 @SUBSTRUCTURE 1 noname 1