@MOLECULE 119026131 30 33 1 SMALL USER_CHARGES @ATOM 1 O1 2.0796 3.4717 0.7286 O.3 1 noname -0.3825 2 O2 -0.8022 -3.4603 -0.3294 O.3 1 noname -0.3825 3 C1 1.3399 -0.0179 0.3965 C.2 1 noname -0.0089 4 C2 -0.0886 0.0284 0.1348 C.2 1 noname -0.0089 5 C3 1.9900 1.2373 0.5944 C.2 1 noname 0.0174 6 C4 -0.7316 -1.2209 -0.1375 C.2 1 noname 0.0174 7 C5 1.2435 2.4274 0.5643 C.2 1 noname 0.0346 8 C6 0.0162 -2.4131 -0.0756 C.2 1 noname 0.0346 9 C7 -2.0282 -1.5794 -0.5085 C.2 1 noname 0.0166 10 C8 3.3137 1.5959 0.8531 C.2 1 noname 0.0166 11 C9 2.0605 -1.2507 0.4368 C.2 1 noname -0.0228 12 C10 -0.8167 1.2570 0.1766 C.2 1 noname -0.0228 13 C11 1.3960 -2.4773 0.2342 C.2 1 noname 0.0004 14 C12 -0.1564 2.4833 0.3942 C.2 1 noname 0.0004 15 C13 3.3337 2.9871 0.9164 C.2 1 noname 0.0270 16 C14 -2.0405 -2.9728 -0.5946 C.2 1 noname 0.0270 17 C15 4.4492 0.6940 1.0232 C.3 1 noname 0.0157 18 C16 -3.1487 -0.6770 -0.7571 C.3 1 noname 0.0157 19 H1 -1.8285 1.2467 0.0473 H 1 noname 0.0630 20 H2 3.0650 -1.2433 0.6137 H 1 noname 0.0630 21 H3 -0.6649 3.3669 0.4270 H 1 noname 0.0650 22 H4 1.8861 -3.3688 0.3073 H 1 noname 0.0650 23 H5 -2.8575 -3.5393 -0.8226 H 1 noname 0.0903 24 H6 4.1647 3.5556 1.0792 H 1 noname 0.0903 25 H7 -3.9600 -0.9063 -0.0662 H 1 noname 0.0280 26 H8 4.8804 0.8356 2.0142 H 1 noname 0.0280 27 H9 4.1131 -0.3374 0.9172 H 1 noname 0.0280 28 H10 5.2019 0.9106 0.2652 H 1 noname 0.0280 29 H11 -3.4973 -0.8044 -1.7819 H 1 noname 0.0280 30 H12 -2.8253 0.3533 -0.6086 H 1 noname 0.0280 @BOND 1 1 7 1 2 1 15 1 3 2 8 1 4 2 16 1 5 3 4 2 6 3 5 1 7 3 11 1 8 4 6 1 9 4 12 1 10 5 7 2 11 5 10 1 12 6 8 2 13 6 9 1 14 7 14 1 15 8 13 1 16 9 16 2 17 9 18 1 18 10 15 2 19 10 17 1 20 11 13 2 21 11 20 1 22 12 14 2 23 12 19 1 24 13 22 1 25 14 21 1 26 15 24 1 27 16 23 1 28 17 26 1 29 17 27 1 30 17 28 1 31 18 25 1 32 18 29 1 33 18 30 1 @SUBSTRUCTURE 1 noname 1