@MOLECULE 98568676 42 42 1 SMALL USER_CHARGES @ATOM 1 O1 0.3071 0.2675 0.5712 O.3 1 noname -0.2047 2 O2 -1.8865 1.2379 0.5112 O.2 1 noname -0.2539 3 C1 1.2963 0.8318 -0.2823 C.3 1 noname 0.0678 4 C2 2.5985 0.0401 -0.1469 C.3 1 noname -0.0261 5 C3 3.0826 0.0988 1.3034 C.3 1 noname -0.0508 6 C4 4.3848 -0.6929 1.4388 C.3 1 noname -0.0532 7 C5 0.7747 0.7151 -1.7181 C.3 1 noname -0.0167 8 C6 4.8689 -0.6342 2.8890 C.3 1 noname -0.0533 9 C7 6.1711 -1.4259 3.0245 C.3 1 noname -0.0533 10 C8 6.6552 -1.3672 4.4747 C.3 1 noname -0.0533 11 C9 -0.7065 0.4125 -1.5275 C.3 1 noname 0.0361 12 C10 7.9574 -2.1589 4.6101 C.3 1 noname -0.0533 13 C11 -0.8954 0.7144 -0.0421 C.2 1 noname 0.1409 14 C12 8.4414 -2.1002 6.0603 C.3 1 noname -0.0535 15 C13 9.7437 -2.8919 6.1958 C.3 1 noname -0.0561 16 C14 10.2277 -2.8333 7.6460 C.3 1 noname -0.0654 17 H1 1.4017 1.8888 -0.0376 H 1 noname 0.0609 18 H2 2.4238 -0.9979 -0.4299 H 1 noname 0.0293 19 H3 3.3562 0.4723 -0.8005 H 1 noname 0.0293 20 H4 2.3250 -0.3334 1.9571 H 1 noname 0.0267 21 H5 3.2573 1.1368 1.5864 H 1 noname 0.0267 22 H6 4.2101 -1.7309 1.1558 H 1 noname 0.0266 23 H7 5.1424 -0.2607 0.7851 H 1 noname 0.0266 24 H8 0.8874 1.6737 -2.2247 H 1 noname 0.0298 25 H9 1.2389 -0.0937 -2.2824 H 1 noname 0.0298 26 H10 4.1112 -1.0664 3.5427 H 1 noname 0.0266 27 H11 5.0436 0.4038 3.1720 H 1 noname 0.0266 28 H12 5.9964 -2.4639 2.7415 H 1 noname 0.0266 29 H13 6.9287 -0.9937 2.3708 H 1 noname 0.0266 30 H14 5.8975 -1.7994 5.1284 H 1 noname 0.0266 31 H15 6.8299 -0.3292 4.7577 H 1 noname 0.0266 32 H16 -1.2990 1.1109 -2.1184 H 1 noname 0.0373 33 H17 -0.8626 -0.6486 -1.7220 H 1 noname 0.0373 34 H18 7.7826 -3.1969 4.3271 H 1 noname 0.0266 35 H19 8.7150 -1.7267 3.9564 H 1 noname 0.0266 36 H20 7.6838 -2.5325 6.7140 H 1 noname 0.0266 37 H21 8.6162 -1.0622 6.3433 H 1 noname 0.0266 38 H22 9.5689 -3.9299 5.9128 H 1 noname 0.0264 39 H23 10.5013 -2.4597 5.5421 H 1 noname 0.0264 40 H24 11.1554 -3.3973 7.7425 H 1 noname 0.0230 41 H25 9.4701 -3.2655 8.2997 H 1 noname 0.0230 42 H26 10.4025 -1.7952 7.9290 H 1 noname 0.0230 @BOND 1 1 3 1 2 1 13 1 3 2 13 2 4 3 4 1 5 3 7 1 6 3 17 1 7 4 5 1 8 4 18 1 9 4 19 1 10 5 6 1 11 5 20 1 12 5 21 1 13 6 8 1 14 6 22 1 15 6 23 1 16 7 11 1 17 7 24 1 18 7 25 1 19 8 9 1 20 8 26 1 21 8 27 1 22 9 10 1 23 9 28 1 24 9 29 1 25 10 12 1 26 10 30 1 27 10 31 1 28 11 13 1 29 11 32 1 30 11 33 1 31 12 14 1 32 12 34 1 33 12 35 1 34 14 15 1 35 14 36 1 36 14 37 1 37 15 16 1 38 15 38 1 39 15 39 1 40 16 40 1 41 16 41 1 42 16 42 1 @SUBSTRUCTURE 1 noname 1