@MOLECULE 76968549 30 32 1 SMALL USER_CHARGES @ATOM 1 O1 1.1223 -0.9148 2.4645 O.2 1 noname -0.2893 2 N1 0.2639 0.3474 0.6178 N.3 1 noname 0.0415 3 N2 -1.8809 1.1947 0.6715 N.2 1 noname -0.2607 4 C1 1.1029 1.2748 -1.3102 C.3 1 noname 0.0041 5 C2 1.3083 0.1270 -0.3080 C.3 1 noname 0.0193 6 C3 -0.3983 1.5961 -1.2127 C.3 1 noname 0.0084 7 C4 -0.7437 1.0404 0.0733 C.2 1 noname -0.0282 8 C5 1.9631 2.4796 -0.8930 C.2 1 noname -0.0528 9 C6 0.2865 -0.1062 2.0059 C.2 1 noname 0.0736 10 C7 -0.8584 0.5398 2.8485 C.3 1 noname 0.0415 11 C8 -2.1433 0.6830 1.9634 C.3 1 noname 0.0488 12 C9 2.9360 2.9709 -1.7557 C.2 1 noname -0.0559 13 C10 1.7676 3.0771 0.3467 C.2 1 noname -0.0559 14 C11 3.7134 4.0597 -1.3786 C.2 1 noname -0.0602 15 C12 2.5451 4.1659 0.7238 C.2 1 noname -0.0602 16 C13 3.5180 4.6572 -0.1389 C.2 1 noname -0.0615 17 H1 1.3788 0.9896 -2.3207 H 1 noname 0.0370 18 H2 1.1522 -0.8272 -0.8114 H 1 noname 0.0446 19 H3 2.2953 0.0793 0.1521 H 1 noname 0.0446 20 H4 -0.9359 1.0614 -1.9958 H 1 noname 0.0349 21 H5 -0.6592 2.6492 -1.3170 H 1 noname 0.0349 22 H6 -1.0781 -0.0929 3.7084 H 1 noname 0.0380 23 H7 -0.5547 1.5557 3.1015 H 1 noname 0.0380 24 H8 -2.8634 1.3258 2.4695 H 1 noname 0.0520 25 H9 -2.6020 -0.2954 1.8207 H 1 noname 0.0520 26 H10 3.0794 2.5325 -2.6654 H 1 noname 0.0625 27 H11 1.0537 2.7165 0.9797 H 1 noname 0.0625 28 H12 4.4273 4.4203 -2.0117 H 1 noname 0.0622 29 H13 2.4016 4.6044 1.6335 H 1 noname 0.0622 30 H14 4.0884 5.4562 0.1378 H 1 noname 0.0622 @BOND 1 1 9 2 2 2 5 1 3 2 7 1 4 2 9 1 5 3 7 2 6 3 11 1 7 4 5 1 8 4 6 1 9 4 8 1 10 4 17 1 11 5 18 1 12 5 19 1 13 6 7 1 14 6 20 1 15 6 21 1 16 8 12 2 17 8 13 1 18 9 10 1 19 10 11 1 20 10 22 1 21 10 23 1 22 11 24 1 23 11 25 1 24 12 14 1 25 12 26 1 26 13 15 2 27 13 27 1 28 14 16 2 29 14 28 1 30 15 16 1 31 15 29 1 32 16 30 1 @SUBSTRUCTURE 1 noname 1