@MOLECULE 76960082 40 41 1 SMALL USER_CHARGES @ATOM 1 O1 2.8260 2.9652 -0.7983 O.3 1 noname -0.2860 2 N1 -1.8773 -2.2036 -0.7283 N.3 1 noname -0.3054 3 C1 0.0392 -0.9718 -2.1002 C.3 1 noname 0.0296 4 C2 1.1279 -2.0971 -2.1255 C.3 1 noname -0.0422 5 C3 -1.3644 -1.6709 -1.9991 C.3 1 noname 0.0076 6 C4 -0.0937 -0.4400 -3.5707 C.3 1 noname -0.0451 7 C5 1.3442 -2.9021 -0.8079 C.3 1 noname -0.0512 8 C6 0.5077 0.0836 -1.0823 C.2 1 noname -0.0445 9 C7 0.1762 -3.8724 -0.4811 C.3 1 noname -0.0404 10 C8 -1.1609 -3.2555 0.0562 C.3 1 noname -0.0021 11 C9 -1.0331 0.7570 -3.9107 C.3 1 noname -0.0645 12 C10 -2.8614 -1.3166 -0.0547 C.3 1 noname -0.0133 13 C11 1.4042 1.1327 -1.4305 C.2 1 noname -0.0315 14 C12 0.1797 -0.0093 0.3046 C.2 1 noname -0.0719 15 C13 1.8903 2.0380 -0.4558 C.2 1 noname -0.0024 16 C14 0.5591 0.9704 1.2419 C.2 1 noname -0.0528 17 C15 1.4683 1.9701 0.8753 C.2 1 noname -0.0376 18 H1 0.9181 -2.7872 -2.9427 H 1 noname 0.0276 19 H2 2.0698 -1.5760 -2.2969 H 1 noname 0.0276 20 H3 -2.1210 -1.0346 -2.4582 H 1 noname 0.0439 21 H4 -1.2288 -2.5331 -2.6521 H 1 noname 0.0439 22 H5 -0.3094 -1.2727 -4.2401 H 1 noname 0.0273 23 H6 0.8979 -0.0646 -3.8240 H 1 noname 0.0273 24 H7 1.4843 -2.2096 0.0221 H 1 noname 0.0267 25 H8 2.2256 -3.5232 -0.9674 H 1 noname 0.0267 26 H9 -0.0343 -4.4938 -1.3515 H 1 noname 0.0279 27 H10 0.5115 -4.5441 0.3092 H 1 noname 0.0279 28 H11 -1.8554 -4.0570 0.3081 H 1 noname 0.0430 29 H12 -0.9543 -2.7769 1.0134 H 1 noname 0.0430 30 H13 -0.9810 0.9677 -4.9789 H 1 noname 0.0231 31 H14 -2.0579 0.5029 -3.6400 H 1 noname 0.0231 32 H15 -0.7171 1.6373 -3.3509 H 1 noname 0.0231 33 H16 -3.1917 -1.7802 0.8749 H 1 noname 0.0394 34 H17 -3.7196 -1.1630 -0.7090 H 1 noname 0.0394 35 H18 -2.3948 -0.3561 0.1640 H 1 noname 0.0394 36 H19 1.7518 1.2295 -2.3952 H 1 noname 0.0653 37 H20 -0.2851 -0.8341 0.6927 H 1 noname 0.0625 38 H21 0.2077 0.9112 2.2008 H 1 noname 0.0623 39 H22 1.8441 2.5943 1.6109 H 1 noname 0.0650 40 H23 3.0498 2.8681 -1.7475 H 1 noname 0.2181 @BOND 1 1 15 1 2 1 40 1 3 2 5 1 4 2 10 1 5 2 12 1 6 3 4 1 7 3 5 1 8 3 6 1 9 3 8 1 10 4 7 1 11 4 18 1 12 4 19 1 13 5 20 1 14 5 21 1 15 6 11 1 16 6 22 1 17 6 23 1 18 7 9 1 19 7 24 1 20 7 25 1 21 8 13 2 22 8 14 1 23 9 10 1 24 9 26 1 25 9 27 1 26 10 28 1 27 10 29 1 28 11 30 1 29 11 31 1 30 11 32 1 31 12 33 1 32 12 34 1 33 12 35 1 34 13 15 1 35 13 36 1 36 14 16 2 37 14 37 1 38 15 17 2 39 16 17 1 40 16 38 1 41 17 39 1 @SUBSTRUCTURE 1 noname 1