@MOLECULE 69845357 29 30 1 SMALL USER_CHARGES @ATOM 1 O1 1.4122 -1.6637 -0.4485 O.2 1 noname -0.2960 2 N1 3.7969 0.3045 0.4100 N.3 1 noname -0.3189 3 C1 1.9081 0.6646 -1.1043 C.3 1 noname 0.0351 4 C2 0.9729 1.7460 -1.7329 C.3 1 noname -0.0378 5 C3 -0.3075 2.1346 -0.9251 C.3 1 noname -0.0264 6 C4 2.9296 1.3285 -0.1702 C.3 1 noname 0.0050 7 C5 1.1440 -0.4484 -0.3315 C.2 1 noname 0.0968 8 C6 -0.6563 1.2666 0.2362 C.2 1 noname -0.0127 9 C7 0.0710 0.0577 0.5551 C.2 1 noname -0.0142 10 C8 -1.7630 1.6612 1.0360 C.2 1 noname -0.0435 11 C9 -0.2944 -0.7441 1.6762 C.2 1 noname -0.0179 12 C10 -2.1286 0.8537 2.1620 C.2 1 noname -0.0399 13 C11 -1.4012 -0.3374 2.4792 C.2 1 noname -0.0479 14 C12 4.7698 0.9367 1.2996 C.3 1 noname -0.0163 15 H1 2.5175 0.2035 -1.8925 H 1 noname 0.0399 16 H2 0.6884 1.4396 -2.7395 H 1 noname 0.0278 17 H3 1.5584 2.6491 -1.9056 H 1 noname 0.0278 18 H4 -1.1596 2.1955 -1.6021 H 1 noname 0.0316 19 H5 -0.1961 3.1380 -0.5142 H 1 noname 0.0316 20 H6 2.4047 1.8544 0.6273 H 1 noname 0.0435 21 H7 3.5333 2.0373 -0.7370 H 1 noname 0.0435 22 H8 -2.2888 2.5060 0.8120 H 1 noname 0.0625 23 H9 0.2257 -1.5926 1.8998 H 1 noname 0.0630 24 H10 4.2891 -0.1887 -0.3377 H 1 noname 0.1219 25 H11 -2.9179 1.1315 2.7453 H 1 noname 0.0622 26 H12 -1.6761 -0.8993 3.2849 H 1 noname 0.0622 27 H13 5.4164 0.1732 1.7321 H 1 noname 0.0391 28 H14 4.2449 1.4626 2.0970 H 1 noname 0.0391 29 H15 5.3734 1.6455 0.7328 H 1 noname 0.0391 @BOND 1 1 7 2 2 2 6 1 3 2 14 1 4 2 24 1 5 3 4 1 6 3 6 1 7 3 7 1 8 3 15 1 9 4 5 1 10 4 16 1 11 4 17 1 12 5 8 1 13 5 18 1 14 5 19 1 15 6 20 1 16 6 21 1 17 7 9 1 18 8 9 1 19 8 10 2 20 9 11 2 21 10 12 1 22 10 22 1 23 11 13 1 24 11 23 1 25 12 13 2 26 12 25 1 27 13 26 1 28 14 27 1 29 14 28 1 30 14 29 1 @SUBSTRUCTURE 1 noname 1