@MOLECULE 71587944 30 31 1 SMALL USER_CHARGES @ATOM 1 O1 2.0045 0.4592 -1.8405 O.2 1 noname -0.2982 2 C1 0.0404 -0.4290 0.1716 C.3 1 noname -0.0285 3 C2 1.3785 0.2917 0.4177 C.3 1 noname 0.0315 4 C3 -0.3531 0.6384 2.0089 C.3 1 noname -0.0375 5 C4 1.0565 1.1864 1.6484 C.3 1 noname -0.0288 6 C5 -0.3327 -0.8224 1.5869 C.3 1 noname -0.0463 7 C6 -1.1426 0.4765 -0.2335 C.3 1 noname -0.0492 8 C7 -1.4827 1.1878 1.0985 C.3 1 noname -0.0498 9 C8 2.4478 -0.7341 0.7987 C.3 1 noname -0.0522 10 C9 2.0334 0.8659 2.7815 C.3 1 noname -0.0613 11 C10 1.8033 1.0483 -0.7565 C.2 1 noname 0.1349 12 C11 1.9932 2.4930 -0.6647 C.3 1 noname -0.0051 13 H1 0.1185 -1.2540 -0.5218 H 1 noname 0.0313 14 H2 -0.5840 0.7922 3.0630 H 1 noname 0.0306 15 H3 0.9997 2.2527 1.4293 H 1 noname 0.0313 16 H4 -1.3483 -1.2181 1.5982 H 1 noname 0.0272 17 H5 0.4024 -1.4520 2.0881 H 1 noname 0.0272 18 H6 -1.9856 -0.1427 -0.5403 H 1 noname 0.0270 19 H7 -0.8278 1.1564 -1.0251 H 1 noname 0.0270 20 H8 -2.4473 0.8346 1.4630 H 1 noname 0.0269 21 H9 -1.3496 2.2696 1.0872 H 1 noname 0.0269 22 H10 3.3951 -0.2239 0.9729 H 1 noname 0.0241 23 H11 2.1438 -1.2558 1.7062 H 1 noname 0.0241 24 H12 2.5662 -1.4535 -0.0116 H 1 noname 0.0241 25 H13 1.8077 1.4929 3.6440 H 1 noname 0.0234 26 H14 1.9356 -0.1835 3.0596 H 1 noname 0.0234 27 H15 3.0528 1.0599 2.4480 H 1 noname 0.0234 28 H16 1.3231 2.9927 -1.3643 H 1 noname 0.0310 29 H17 1.7723 2.8247 0.3498 H 1 noname 0.0310 30 H18 3.0258 2.7401 -0.9110 H 1 noname 0.0310 @BOND 1 1 11 2 2 2 3 1 3 2 6 1 4 2 7 1 5 2 13 1 6 3 5 1 7 3 9 1 8 3 11 1 9 4 5 1 10 4 6 1 11 4 8 1 12 4 14 1 13 5 10 1 14 5 15 1 15 6 16 1 16 6 17 1 17 7 8 1 18 7 18 1 19 7 19 1 20 8 20 1 21 8 21 1 22 9 22 1 23 9 23 1 24 9 24 1 25 10 25 1 26 10 26 1 27 10 27 1 28 11 12 1 29 12 28 1 30 12 29 1 31 12 30 1 @SUBSTRUCTURE 1 noname 1