@MOLECULE 59549974 44 44 1 SMALL USER_CHARGES @ATOM 1 O1 -1.2954 2.0697 -1.2374 O.3 1 noname -0.1668 2 O2 -3.1835 3.2747 -1.9085 O.3 1 noname -0.1656 3 O3 -2.7468 2.9035 0.2695 O.2 1 noname -0.2091 4 O4 -5.1817 5.9203 -0.3883 O.3 1 noname -0.3935 5 C1 0.2227 0.2352 -0.7284 C.3 1 noname -0.0119 6 C2 -0.4895 1.5212 -0.2048 C.3 1 noname 0.0730 7 C3 1.6184 -0.1167 -0.1217 C.3 1 noname -0.0474 8 C4 1.5466 2.0623 1.3315 C.3 1 noname -0.0417 9 C5 0.4690 2.6276 0.3528 C.3 1 noname -0.0231 10 C6 1.9682 0.5639 1.2495 C.3 1 noname -0.0502 11 C7 -0.6682 -0.9945 -0.5072 C.3 1 noname -0.0418 12 C8 2.7942 2.9466 1.2824 C.3 1 noname -0.0624 13 C9 -1.9866 -0.8115 -1.2617 C.3 1 noname -0.0624 14 C10 0.0477 -2.2430 -1.0267 C.3 1 noname -0.0624 15 C11 -2.4173 2.7533 -0.9269 C.2 1 noname 0.1411 16 C12 -4.3636 3.9938 -1.5820 C.3 1 noname 0.0899 17 C13 -4.0016 5.2013 -0.7149 C.3 1 noname 0.0699 18 C14 -5.0406 4.4736 -2.8674 C.3 1 noname -0.0357 19 H1 0.3376 0.3549 -1.8148 H 1 noname 0.0332 20 H2 -1.0976 1.2008 0.6412 H 1 noname 0.0613 21 H3 1.7099 -1.1985 -0.0242 H 1 noname 0.0270 22 H4 2.3486 0.2713 -0.8319 H 1 noname 0.0270 23 H5 1.1443 2.1678 2.3391 H 1 noname 0.0301 24 H6 -0.1169 3.3937 0.8606 H 1 noname 0.0296 25 H7 1.0084 3.0322 -0.5036 H 1 noname 0.0296 26 H8 1.4975 0.0090 2.0611 H 1 noname 0.0269 27 H9 3.0367 0.4711 1.4443 H 1 noname 0.0269 28 H10 -0.8717 -1.1090 0.5575 H 1 noname 0.0301 29 H11 3.5463 2.5520 1.9656 H 1 noname 0.0233 30 H12 2.5316 3.9622 1.5785 H 1 noname 0.0233 31 H13 3.1935 2.9555 0.2682 H 1 noname 0.0233 32 H14 -2.6194 -1.6850 -1.1046 H 1 noname 0.0233 33 H15 -2.4965 0.0779 -0.8916 H 1 noname 0.0233 34 H16 -1.7830 -0.6971 -2.3264 H 1 noname 0.0233 35 H17 -0.5851 -3.1165 -0.8696 H 1 noname 0.0233 36 H18 0.2512 -2.1285 -2.0914 H 1 noname 0.0233 37 H19 0.9869 -2.3734 -0.4892 H 1 noname 0.0233 38 H20 -5.0451 3.3437 -1.0332 H 1 noname 0.0632 39 H21 -3.5193 4.8594 0.2009 H 1 noname 0.0590 40 H22 -3.3201 5.8513 -1.2636 H 1 noname 0.0590 41 H23 -5.9465 5.0256 -2.6167 H 1 noname 0.0258 42 H24 -5.2986 3.6134 -3.4851 H 1 noname 0.0258 43 H25 -4.3592 5.1237 -3.4161 H 1 noname 0.0258 44 H26 -4.9498 6.6938 0.1671 H 1 noname 0.2101 @BOND 1 6 1 1 2 1 15 1 3 2 15 1 4 2 16 1 5 3 15 2 6 4 17 1 7 4 44 1 8 5 6 1 9 5 7 1 10 5 11 1 11 5 19 1 12 6 9 1 13 6 20 1 14 7 10 1 15 7 21 1 16 7 22 1 17 8 9 1 18 8 10 1 19 8 12 1 20 8 23 1 21 9 24 1 22 9 25 1 23 10 26 1 24 10 27 1 25 11 13 1 26 11 14 1 27 11 28 1 28 12 29 1 29 12 30 1 30 12 31 1 31 13 32 1 32 13 33 1 33 13 34 1 34 14 35 1 35 14 36 1 36 14 37 1 37 16 17 1 38 16 18 1 39 16 38 1 40 17 39 1 41 17 40 1 42 18 41 1 43 18 42 1 44 18 43 1 @SUBSTRUCTURE 1 noname 1