@MOLECULE 72941534 43 45 1 SMALL USER_CHARGES @ATOM 1 O1 5.9566 -3.4765 2.6376 O.3 1 noname -0.2025 2 O2 -0.1191 2.1415 -1.0376 O.3 1 noname -0.2020 3 O3 0.8788 -2.4739 2.5939 O.3 1 noname -0.2714 4 O4 7.3750 -1.5921 3.0554 O.2 1 noname -0.2537 5 O5 2.7092 -1.1815 -1.6850 O.3 1 noname -0.2741 6 O6 1.3761 1.3034 -2.7275 O.2 1 noname -0.2549 7 C1 5.0945 -3.7320 1.5090 C.3 1 noname 0.0761 8 C2 3.8126 -2.8685 1.5671 C.3 1 noname -0.0192 9 C3 5.9590 -3.4483 0.2605 C.3 1 noname -0.0142 10 C4 2.7215 -2.9650 0.4701 C.3 1 noname -0.0199 11 C5 7.0614 -2.4762 0.7455 C.3 1 noname 0.0364 12 C6 4.7190 -5.2073 1.6130 C.3 1 noname -0.0351 13 C7 1.8039 -1.8186 0.4693 C.2 1 noname 0.0175 14 C8 6.8541 -2.4166 2.2735 C.2 1 noname 0.1418 15 C9 0.9005 -1.6009 1.5644 C.2 1 noname 0.0310 16 C10 1.8707 -0.9513 -0.6523 C.2 1 noname 0.0543 17 C11 0.1221 0.3875 0.4478 C.2 1 noname 0.0223 18 C12 1.0070 0.1686 -0.6242 C.2 1 noname 0.0185 19 C13 0.0304 -0.4800 1.5781 C.2 1 noname -0.0110 20 C14 -0.6505 1.5787 0.1828 C.3 1 noname 0.0831 21 C15 0.8247 1.2183 -1.6090 C.2 1 noname 0.0989 22 C16 -0.8981 -0.2300 2.6767 C.3 1 noname 0.0119 23 C17 -0.0657 -3.4995 2.3251 C.3 1 noname 0.0423 24 H1 3.3505 -2.9698 2.5490 H 1 noname 0.0299 25 H2 4.1419 -1.8305 1.5211 H 1 noname 0.0299 26 H3 5.3504 -2.9576 -0.4991 H 1 noname 0.0301 27 H4 6.4230 -4.3773 -0.0709 H 1 noname 0.0301 28 H5 2.1530 -3.8854 0.6031 H 1 noname 0.0319 29 H6 3.2628 -2.9305 -0.4754 H 1 noname 0.0319 30 H7 6.8896 -1.4889 0.3168 H 1 noname 0.0373 31 H8 8.0763 -2.7550 0.4619 H 1 noname 0.0373 32 H9 4.0623 -5.4743 0.7850 H 1 noname 0.0260 33 H10 4.2041 -5.3855 2.5571 H 1 noname 0.0260 34 H11 5.6223 -5.8159 1.5712 H 1 noname 0.0260 35 H12 -1.6957 1.3081 0.0331 H 1 noname 0.0625 36 H13 -0.6541 2.2685 1.0268 H 1 noname 0.0625 37 H14 -1.9190 -0.2222 2.2949 H 1 noname 0.0280 38 H15 -0.7960 -1.0161 3.4248 H 1 noname 0.0280 39 H16 -0.6726 0.7350 3.1306 H 1 noname 0.0280 40 H17 2.6052 -0.4734 -2.3544 H 1 noname 0.2182 41 H18 -0.0832 -4.2044 3.1563 H 1 noname 0.0535 42 H19 -1.0550 -3.0590 2.2013 H 1 noname 0.0535 43 H20 0.2161 -4.0225 1.4111 H 1 noname 0.0535 @BOND 1 1 7 1 2 1 14 1 3 2 20 1 4 2 21 1 5 3 15 1 6 3 23 1 7 4 14 2 8 5 16 1 9 5 40 1 10 6 21 2 11 7 8 1 12 7 9 1 13 7 12 1 14 8 10 1 15 8 24 1 16 8 25 1 17 9 11 1 18 9 26 1 19 9 27 1 20 10 13 1 21 10 28 1 22 10 29 1 23 11 14 1 24 11 30 1 25 11 31 1 26 12 32 1 27 12 33 1 28 12 34 1 29 13 15 2 30 13 16 1 31 15 19 1 32 16 18 2 33 17 18 1 34 17 19 2 35 17 20 1 36 18 21 1 37 19 22 1 38 20 35 1 39 20 36 1 40 22 37 1 41 22 38 1 42 22 39 1 43 23 41 1 44 23 42 1 45 23 43 1 @SUBSTRUCTURE 1 noname 1