@MOLECULE 82100563 31 31 1 SMALL USER_CHARGES @ATOM 1 O1 -1.6224 -0.9658 0.7147 O.2 1 noname -0.2922 2 N1 0.9067 -3.3283 -0.1715 N.3 1 noname -0.3104 3 C1 -0.1725 -2.5380 0.4249 C.3 1 noname 0.0678 4 C2 -0.4972 -0.4247 -1.2743 C.2 1 noname -0.0356 5 C3 -0.7372 -1.2743 -0.1147 C.2 1 noname 0.0974 6 C4 0.4597 -0.5802 -2.3493 C.2 1 noname -0.0174 7 C5 -1.3128 -3.4675 0.8454 C.3 1 noname -0.0423 8 C6 -1.3301 0.7304 -1.3602 C.2 1 noname -0.0216 9 C7 0.5503 0.3699 -3.4175 C.2 1 noname -0.0602 10 C8 -0.3094 1.4843 -3.4281 C.2 1 noname -0.0391 11 C9 -1.2384 1.6507 -2.4000 C.2 1 noname -0.0637 12 C10 1.4277 -1.6799 -2.4927 C.3 1 noname 0.0066 13 C11 1.1710 -4.4999 0.6621 C.3 1 noname -0.0157 14 C12 -0.2543 2.4805 -4.4969 C.3 1 noname 0.0006 15 H1 0.1968 -2.2400 1.4062 H 1 noname 0.0547 16 H2 -2.1160 -2.8794 1.2893 H 1 noname 0.0251 17 H3 -1.6909 -3.9973 -0.0289 H 1 noname 0.0251 18 H4 -0.9438 -4.1880 1.5754 H 1 noname 0.0251 19 H5 -2.0478 0.9395 -0.6466 H 1 noname 0.0630 20 H6 1.2408 0.2447 -4.1802 H 1 noname 0.0628 21 H7 1.7521 -2.7574 -0.2347 H 1 noname 0.1226 22 H8 -1.8707 2.4482 -2.3857 H 1 noname 0.0625 23 H9 1.2426 -2.2071 -3.4286 H 1 noname 0.0280 24 H10 1.3176 -2.3720 -1.6579 H 1 noname 0.0280 25 H11 2.4396 -1.2748 -2.4979 H 1 noname 0.0280 26 H12 1.9742 -5.0880 0.2182 H 1 noname 0.0391 27 H13 0.2694 -5.1087 0.7295 H 1 noname 0.0391 28 H14 1.4664 -4.1764 1.6602 H 1 noname 0.0391 29 H15 -0.4593 1.9992 -5.4532 H 1 noname 0.0279 30 H16 -1.0002 3.2535 -4.3119 H 1 noname 0.0279 31 H17 0.7377 2.9315 -4.5224 H 1 noname 0.0279 @BOND 1 1 5 2 2 2 3 1 3 2 13 1 4 2 21 1 5 3 5 1 6 3 7 1 7 3 15 1 8 4 5 1 9 4 6 2 10 4 8 1 11 6 9 1 12 6 12 1 13 7 16 1 14 7 17 1 15 7 18 1 16 8 11 2 17 8 19 1 18 9 10 2 19 9 20 1 20 10 11 1 21 10 14 1 22 11 22 1 23 12 23 1 24 12 24 1 25 12 25 1 26 13 26 1 27 13 27 1 28 13 28 1 29 14 29 1 30 14 30 1 31 14 31 1 @SUBSTRUCTURE 1 noname 1