@MOLECULE 71587026 34 34 1 SMALL USER_CHARGES @ATOM 1 O1 0.4197 0.4651 0.8647 O.3 1 noname -0.2047 2 O2 -1.4082 1.8124 0.1601 O.2 1 noname -0.2540 3 C1 1.5967 0.2408 0.0358 C.3 1 noname 0.0673 4 C2 1.4159 -1.0077 -0.8891 C.3 1 noname -0.0256 5 C3 2.8204 0.0388 0.9317 C.3 1 noname -0.0258 6 C4 0.0932 -0.8443 -1.7038 C.3 1 noname -0.0415 7 C5 3.0333 1.2853 1.7929 C.3 1 noname -0.0473 8 C6 -1.1478 -0.4186 -0.8715 C.3 1 noname 0.0338 9 C7 4.2570 1.0834 2.6888 C.3 1 noname -0.0349 10 C8 -0.7633 0.7447 0.0798 C.2 1 noname 0.1409 11 C9 4.4559 2.2485 3.4938 C.2 1 noname -0.0886 12 C10 5.4689 2.2972 4.3542 C.2 1 noname -0.0887 13 C11 6.3592 1.1846 4.4744 C.3 1 noname -0.0379 14 C12 6.3212 0.6537 5.9088 C.3 1 noname -0.0619 15 H1 1.7003 1.1090 -0.6149 H 1 noname 0.0609 16 H2 1.3569 -1.9078 -0.2772 H 1 noname 0.0293 17 H3 2.2748 -1.1456 -1.5459 H 1 noname 0.0293 18 H4 2.6601 -0.8253 1.5765 H 1 noname 0.0293 19 H5 3.7010 -0.1290 0.3115 H 1 noname 0.0293 20 H6 -0.1249 -1.7723 -2.2325 H 1 noname 0.0273 21 H7 0.2751 -0.0278 -2.4026 H 1 noname 0.0273 22 H8 2.1527 1.4532 2.4131 H 1 noname 0.0270 23 H9 3.1936 2.1494 1.1482 H 1 noname 0.0270 24 H10 -1.9411 -0.0912 -1.5435 H 1 noname 0.0372 25 H11 -1.4052 -1.2811 -0.2567 H 1 noname 0.0372 26 H12 4.0966 0.2193 3.3336 H 1 noname 0.0309 27 H13 5.1375 0.9156 2.0687 H 1 noname 0.0309 28 H14 3.8396 3.0187 3.4106 H 1 noname 0.0572 29 H15 5.6066 3.1038 4.9115 H 1 noname 0.0572 30 H16 6.0509 0.3968 3.7871 H 1 noname 0.0307 31 H17 7.3730 1.5026 4.2314 H 1 noname 0.0307 32 H18 6.9998 -0.1944 6.0004 H 1 noname 0.0233 33 H19 5.3074 0.3357 6.1518 H 1 noname 0.0233 34 H20 6.6295 1.4415 6.5961 H 1 noname 0.0233 @BOND 1 1 3 1 2 1 10 1 3 2 10 2 4 3 4 1 5 3 5 1 6 3 15 1 7 4 6 1 8 4 16 1 9 4 17 1 10 5 7 1 11 5 18 1 12 5 19 1 13 6 8 1 14 6 20 1 15 6 21 1 16 7 9 1 17 7 22 1 18 7 23 1 19 8 10 1 20 8 24 1 21 8 25 1 22 9 11 1 23 9 26 1 24 9 27 1 25 11 12 2 26 11 28 1 27 12 13 1 28 12 29 1 29 13 14 1 30 13 30 1 31 13 31 1 32 14 32 1 33 14 33 1 34 14 34 1 @SUBSTRUCTURE 1 noname 1