@MOLECULE 91800251 33 34 1 SMALL USER_CHARGES @ATOM 1 O1 2.5873 -3.6170 -0.6702 O.3 1 noname -0.2728 2 O2 4.1699 -1.3082 -0.5954 O.3 1 noname -0.2611 3 O3 -0.9362 -2.7187 2.8332 O.2 1 noname -0.2967 4 O4 2.6270 1.7745 1.3709 O.3 1 noname -0.2238 5 O5 4.2762 0.7632 1.8148 O.2 1 noname -0.2543 6 O6 -4.9206 3.0736 3.8312 O.3 1 noname -0.2190 7 O7 -2.9730 4.1998 3.7269 O.2 1 noname -0.2596 8 N1 3.4024 0.8289 1.0471 N.2 1 noname -0.1955 9 C1 0.7227 -1.5915 1.7797 C.2 1 noname -0.0082 10 C2 -1.3539 -0.4287 2.6757 C.2 1 noname 0.0068 11 C3 -0.5344 -1.5951 2.4535 C.2 1 noname 0.0658 12 C4 1.6310 -0.5100 1.9113 C.2 1 noname 0.0239 13 C5 1.0615 -2.6394 0.8819 C.2 1 noname 0.0127 14 C6 2.7153 -0.3373 1.0447 C.2 1 noname 0.0609 15 C7 2.2273 -2.5450 0.0896 C.2 1 noname 0.0480 16 C8 3.0460 -1.3889 0.1522 C.2 1 noname 0.0806 17 C9 -2.5216 -0.5387 3.4952 C.2 1 noname -0.0011 18 C10 -1.0244 0.8554 2.1161 C.2 1 noname -0.0011 19 C11 -2.8497 1.8817 3.3690 C.2 1 noname 0.0134 20 C12 -3.2628 0.6179 3.8462 C.2 1 noname 0.0073 21 C13 -1.7395 2.0102 2.5118 C.2 1 noname 0.0073 22 C14 -3.5832 3.1115 3.6514 C.2 1 noname 0.0864 23 H1 1.4705 0.2030 2.6318 H 1 noname 0.0665 24 H2 0.4482 -3.4678 0.7847 H 1 noname 0.0658 25 H3 -2.8402 -1.4480 3.8620 H 1 noname 0.0630 26 H4 -0.3000 1.0109 1.4057 H 1 noname 0.0630 27 H5 -4.0888 0.5380 4.4394 H 1 noname 0.0631 28 H6 -1.4527 2.9305 2.1784 H 1 noname 0.0631 29 H7 1.9384 -4.3403 -0.5429 H 1 noname 0.2183 30 H8 4.2493 -2.1100 -1.1532 H 1 noname 0.2184 31 H9 -5.3545 3.7257 4.4202 H 1 noname 0.2216 32 H10 3.1244 2.6188 1.3727 H 1 noname 0.2597 33 H11 3.7488 0.9884 0.1935 H 1 noname 0.2776 @BOND 1 1 15 1 2 1 29 1 3 2 16 1 4 2 30 1 5 3 11 2 6 4 8 1 7 4 32 1 8 5 8 2 9 6 22 1 10 6 31 1 11 7 22 2 12 8 14 1 13 8 33 1 14 9 11 1 15 9 12 2 16 9 13 1 17 10 11 1 18 10 17 2 19 10 18 1 20 12 14 1 21 12 23 1 22 13 15 2 23 13 24 1 24 14 16 2 25 15 16 1 26 17 20 1 27 17 25 1 28 18 21 2 29 18 26 1 30 19 20 2 31 19 21 1 32 19 22 1 33 20 27 1 34 21 28 1 @SUBSTRUCTURE 1 noname 1