@MOLECULE 76966687 31 33 1 SMALL USER_CHARGES @ATOM 1 O1 0.8116 -0.3191 -2.5550 O.2 1 noname -0.2859 2 O2 -1.9964 -2.2232 -0.6153 O.2 1 noname -0.2972 3 O3 3.8169 2.4417 -1.7861 O.2 1 noname -0.2895 4 N1 2.3641 0.6813 -1.0002 N.3 1 noname 0.0767 5 C1 -0.1063 1.3361 -0.9431 C.3 1 noname 0.0708 6 C2 -0.3000 0.8212 0.5321 C.3 1 noname -0.0278 7 C3 0.3943 2.8279 -0.8020 C.3 1 noname -0.0268 8 C4 -1.3791 1.1477 -1.7696 C.2 1 noname -0.0072 9 C5 -1.3061 -0.3299 0.8110 C.3 1 noname 0.0121 10 C6 1.0206 0.4700 -1.6084 C.2 1 noname 0.0845 11 C7 1.8781 3.0905 -0.3996 C.3 1 noname 0.0229 12 C8 -2.2381 0.0083 -1.4953 C.2 1 noname -0.0104 13 C9 -1.8682 -0.9887 -0.4667 C.2 1 noname 0.0962 14 C10 2.8050 2.0943 -1.1397 C.2 1 noname 0.0798 15 C11 -1.7777 2.0529 -2.8183 C.2 1 noname -0.0396 16 C12 -3.4702 -0.2061 -2.1820 C.2 1 noname -0.0175 17 C13 -3.0037 1.8318 -3.5096 C.2 1 noname -0.0395 18 C14 -3.8379 0.7265 -3.1853 C.2 1 noname -0.0479 19 H1 -0.5231 1.6649 1.1851 H 1 noname 0.0285 20 H2 0.6874 0.4637 0.8240 H 1 noname 0.0285 21 H3 -0.2669 3.3707 -0.1265 H 1 noname 0.0285 22 H4 0.3127 3.2354 -1.8097 H 1 noname 0.0285 23 H5 -2.1294 0.0463 1.4183 H 1 noname 0.0350 24 H6 -0.8690 -1.0903 1.4583 H 1 noname 0.0350 25 H7 1.9911 2.9608 0.6768 H 1 noname 0.0361 26 H8 2.1877 4.1215 -0.5710 H 1 noname 0.0361 27 H9 2.8846 -0.0141 -0.5683 H 1 noname 0.1400 28 H10 -1.1858 2.8465 -3.0639 H 1 noname 0.0626 29 H11 -4.0664 -1.0030 -1.9589 H 1 noname 0.0630 30 H12 -3.2873 2.4757 -4.2481 H 1 noname 0.0622 31 H13 -4.7187 0.6019 -3.6844 H 1 noname 0.0622 @BOND 1 1 10 2 2 2 13 2 3 3 14 2 4 4 10 1 5 4 14 1 6 4 27 1 7 5 6 1 8 5 7 1 9 5 8 1 10 5 10 1 11 6 9 1 12 6 19 1 13 6 20 1 14 7 11 1 15 7 21 1 16 7 22 1 17 8 12 1 18 8 15 2 19 9 13 1 20 9 23 1 21 9 24 1 22 11 14 1 23 11 25 1 24 11 26 1 25 12 13 1 26 12 16 2 27 15 17 1 28 15 28 1 29 16 18 1 30 16 29 1 31 17 18 2 32 17 30 1 33 18 31 1 @SUBSTRUCTURE 1 noname 1