@MOLECULE 85854794 31 32 1 SMALL USER_CHARGES @ATOM 1 O1 -2.9924 -1.9215 0.4538 O.3 1 noname -0.2765 2 N1 1.1891 1.6250 0.7622 N.3 1 noname -0.0877 3 N2 2.5611 -1.8948 -3.6298 N.3 1 noname -0.3193 4 C1 1.0583 0.4176 -1.1291 C.2 1 noname -0.0457 5 C2 -0.0074 0.0834 -0.3082 C.2 1 noname -0.0257 6 C3 1.3599 -0.1235 -2.4511 C.3 1 noname 0.0212 7 C4 0.1063 0.8425 0.8745 C.2 1 noname -0.0964 8 C5 1.7822 1.3811 -0.4245 C.2 1 noname -0.1275 9 C6 2.2591 -1.3529 -2.3060 C.3 1 noname -0.0010 10 C7 -1.0431 -0.8734 -0.4911 C.2 1 noname -0.0056 11 C8 -0.7876 0.6678 1.9686 C.2 1 noname -0.0328 12 C9 -1.9758 -1.0432 0.5862 C.2 1 noname 0.0091 13 C10 -1.8432 -0.2919 1.8036 C.2 1 noname -0.0159 14 C11 3.4203 -3.0695 -3.4911 C.3 1 noname -0.0164 15 C12 -4.1182 -1.2615 -0.1061 C.3 1 noname 0.0423 16 H1 0.4322 -0.4085 -2.9473 H 1 noname 0.0329 17 H2 1.8722 0.6332 -3.0452 H 1 noname 0.0329 18 H3 2.6335 1.8336 -0.7577 H 1 noname 0.0792 19 H4 1.7468 -2.1096 -1.7118 H 1 noname 0.0431 20 H5 3.1868 -1.0679 -1.8097 H 1 noname 0.0431 21 H6 1.4959 2.2624 1.4259 H 1 noname 0.1522 22 H7 -1.1199 -1.4160 -1.3514 H 1 noname 0.0657 23 H8 -0.6830 1.2009 2.8319 H 1 noname 0.0643 24 H9 -2.5086 -0.4423 2.5619 H 1 noname 0.0650 25 H10 1.6913 -2.1619 -4.0951 H 1 noname 0.1219 26 H11 3.6455 -3.4735 -4.4781 H 1 noname 0.0391 27 H12 2.9080 -3.8262 -2.8970 H 1 noname 0.0391 28 H13 4.3480 -2.7845 -2.9949 H 1 noname 0.0391 29 H14 -4.9390 -1.9707 -0.2130 H 1 noname 0.0535 30 H15 -4.4250 -0.4467 0.5497 H 1 noname 0.0535 31 H16 -3.8547 -0.8606 -1.0848 H 1 noname 0.0535 @BOND 1 1 12 1 2 1 15 1 3 2 7 1 4 2 8 1 5 2 21 1 6 3 9 1 7 3 14 1 8 3 25 1 9 4 5 1 10 4 6 1 11 4 8 2 12 5 7 2 13 5 10 1 14 6 9 1 15 6 16 1 16 6 17 1 17 7 11 1 18 8 18 1 19 9 19 1 20 9 20 1 21 10 12 2 22 10 22 1 23 11 13 2 24 11 23 1 25 12 13 1 26 13 24 1 27 14 26 1 28 14 27 1 29 14 28 1 30 15 29 1 31 15 30 1 32 15 31 1 @SUBSTRUCTURE 1 noname 1