@MOLECULE 119058046 31 31 1 SMALL USER_CHARGES @ATOM 1 O1 -1.6550 -0.9716 0.6232 O.2 1 noname -0.2920 2 N1 0.9004 -3.3481 -0.1981 N.3 1 noname -0.3104 3 C1 -0.1943 -2.5545 0.3760 C.3 1 noname 0.0678 4 C2 -0.5007 -0.4288 -1.3481 C.2 1 noname -0.0278 5 C3 0.4775 -0.5754 -2.4181 C.2 1 noname -0.0212 6 C4 -0.7484 -1.2962 -0.1816 C.2 1 noname 0.0992 7 C5 0.5754 0.3903 -3.4959 C.2 1 noname -0.0523 8 C6 -1.3420 -3.4835 0.7769 C.3 1 noname -0.0423 9 C7 -1.3434 0.7221 -1.4409 C.2 1 noname -0.0286 10 C8 1.4252 -1.7250 -2.4573 C.3 1 noname 0.0064 11 C9 -0.3021 1.4963 -3.5010 C.2 1 noname -0.0470 12 C10 -1.2547 1.6600 -2.4796 C.2 1 noname -0.0601 13 C11 1.5250 0.3799 -4.6652 C.3 1 noname -0.0013 14 C12 1.1509 -4.5152 0.6461 C.3 1 noname -0.0157 15 H1 0.1548 -2.2513 1.3630 H 1 noname 0.0547 16 H2 -2.1543 -2.8946 1.2029 H 1 noname 0.0251 17 H3 -1.7023 -4.0166 -0.1030 H 1 noname 0.0251 18 H4 -0.9870 -4.2013 1.5165 H 1 noname 0.0251 19 H5 -2.0728 0.9417 -0.7521 H 1 noname 0.0630 20 H6 1.7458 -2.7762 -0.2483 H 1 noname 0.1226 21 H7 1.2713 -2.2917 -3.3756 H 1 noname 0.0280 22 H8 1.2483 -2.3712 -1.5975 H 1 noname 0.0280 23 H9 2.4493 -1.3528 -2.4273 H 1 noname 0.0280 24 H10 -0.2978 2.2321 -4.2348 H 1 noname 0.0625 25 H11 -1.8736 2.4816 -2.5243 H 1 noname 0.0622 26 H12 1.3735 -0.5286 -5.2481 H 1 noname 0.0280 27 H13 1.3370 1.2504 -5.2936 H 1 noname 0.0280 28 H14 2.5515 0.4103 -4.2999 H 1 noname 0.0280 29 H15 1.9632 -5.1041 0.2201 H 1 noname 0.0391 30 H16 0.2492 -5.1252 0.6997 H 1 noname 0.0391 31 H17 1.4272 -4.1863 1.6479 H 1 noname 0.0391 @BOND 1 1 6 2 2 2 3 1 3 2 14 1 4 2 20 1 5 3 6 1 6 3 8 1 7 3 15 1 8 4 5 1 9 4 6 1 10 4 9 2 11 5 7 2 12 5 10 1 13 7 11 1 14 7 13 1 15 8 16 1 16 8 17 1 17 8 18 1 18 9 12 1 19 9 19 1 20 10 21 1 21 10 22 1 22 10 23 1 23 11 12 2 24 11 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