@MOLECULE 76958129 29 28 1 SMALL USER_CHARGES @ATOM 1 O1 3.2503 0.3275 0.1117 O.3 1 noname -0.3874 2 O2 1.0353 -0.3148 1.4468 O.3 1 noname -0.3874 3 O3 4.2213 -0.6047 -2.1936 O.3 1 noname -0.3869 4 O4 -1.3299 -1.2353 0.3120 O.3 1 noname -0.3878 5 O5 2.7086 -1.5852 -4.3018 O.3 1 noname -0.3798 6 O6 -0.8064 -3.8799 -0.2933 O.3 1 noname -0.3934 7 O7 3.8862 -3.6278 -2.6057 O.3 1 noname -0.2099 8 O8 1.6928 -4.0139 -2.2706 O.2 1 noname -0.2443 9 C1 2.4897 -0.7321 -0.4692 C.3 1 noname 0.1115 10 C2 1.0175 -0.5273 0.0343 C.3 1 noname 0.1107 11 C3 2.8058 -0.6840 -2.0054 C.3 1 noname 0.1181 12 C4 -0.0840 -1.5883 -0.2860 C.3 1 noname 0.1056 13 C5 2.2566 -1.7829 -2.9641 C.3 1 noname 0.1677 14 C6 0.2275 -3.0129 0.1492 C.3 1 noname 0.0718 15 C7 2.6005 -3.2164 -2.5909 C.2 1 noname 0.1513 16 H1 2.9200 -1.6336 -0.0285 H 1 noname 0.0657 17 H2 0.6582 0.4129 -0.3713 H 1 noname 0.0657 18 H3 2.4315 0.2583 -2.3925 H 1 noname 0.0662 19 H4 -0.2699 -1.6564 -1.3436 H 1 noname 0.0652 20 H5 1.1832 -1.7666 -3.0137 H 1 noname 0.0739 21 H6 0.2957 -3.0540 1.2363 H 1 noname 0.0591 22 H7 1.1761 -3.3267 -0.2865 H 1 noname 0.0591 23 H8 2.8897 1.1891 -0.1848 H 1 noname 0.2106 24 H9 1.4308 -1.0946 1.8895 H 1 noname 0.2106 25 H10 4.6484 -1.3915 -1.7949 H 1 noname 0.2107 26 H11 -1.6233 -0.3662 -0.0330 H 1 noname 0.2106 27 H12 2.4025 -0.7119 -4.6244 H 1 noname 0.2113 28 H13 -0.6058 -4.7973 -0.0130 H 1 noname 0.2101 29 H14 4.1824 -4.3321 -1.9920 H 1 noname 0.2214 @BOND 1 9 1 1 2 1 23 1 3 10 2 1 4 2 24 1 5 11 3 1 6 3 25 1 7 12 4 1 8 4 26 1 9 13 5 1 10 5 27 1 11 6 14 1 12 6 28 1 13 7 15 1 14 7 29 1 15 8 15 2 16 9 10 1 17 9 11 1 18 9 16 1 19 10 12 1 20 10 17 1 21 11 13 1 22 11 18 1 23 12 14 1 24 12 19 1 25 13 15 1 26 13 20 1 27 14 21 1 28 14 22 1 @SUBSTRUCTURE 1 noname 1