@MOLECULE 72710737 34 33 1 SMALL USER_CHARGES @ATOM 1 O1 -1.7881 2.8929 0.9167 O.3 1 noname -0.3919 2 O2 3.5100 -0.5390 0.3674 O.3 1 noname -0.3919 3 O3 -1.5966 -2.0214 -3.0787 O.3 1 noname -0.3919 4 N1 -0.1009 -0.1622 -0.2692 N.3 1 noname -0.2956 5 C1 1.2674 0.2680 0.0138 C.3 1 noname 0.0243 6 C2 -0.9739 1.0082 -0.3445 C.3 1 noname 0.0243 7 C3 -0.1332 -0.8770 -1.5442 C.3 1 noname 0.0243 8 C4 -1.5652 -1.3271 -1.8404 C.3 1 noname 0.0640 9 C5 -0.9401 1.7562 0.9898 C.3 1 noname 0.0640 10 C6 2.1810 -0.9568 0.0925 C.3 1 noname 0.0640 11 C7 -2.0498 -2.2539 -0.7236 C.3 1 noname -0.0377 12 C8 1.6964 -1.8836 1.2093 C.3 1 noname -0.0377 13 C9 -1.4247 0.8294 2.1065 C.3 1 noname -0.0377 14 H1 0.2120 -0.2167 -2.3397 H 1 noname 0.0457 15 H2 0.5176 -1.7495 -1.4881 H 1 noname 0.0457 16 H3 -1.9941 0.6875 -0.5555 H 1 noname 0.0457 17 H4 -0.6287 1.6684 -1.1400 H 1 noname 0.0457 18 H5 1.2915 0.8009 0.9643 H 1 noname 0.0457 19 H6 1.6126 0.9282 -0.7818 H 1 noname 0.0457 20 H7 -2.2161 -0.4546 -1.8964 H 1 noname 0.0610 21 H8 0.0800 2.0769 1.2008 H 1 noname 0.0610 22 H9 2.1569 -1.4897 -0.8580 H 1 noname 0.0610 23 H10 -2.0257 -1.7210 0.2269 H 1 noname 0.0257 24 H11 -3.0699 -2.5746 -0.9346 H 1 noname 0.0257 25 H12 -1.3989 -3.1264 -0.6675 H 1 noname 0.0257 26 H13 -0.7738 -0.0431 2.1626 H 1 noname 0.0257 27 H14 -2.4449 0.5088 1.8955 H 1 noname 0.0257 28 H15 -1.4006 1.3624 3.0570 H 1 noname 0.0257 29 H16 0.6763 -2.2043 0.9982 H 1 noname 0.0257 30 H17 1.7205 -1.3507 2.1598 H 1 noname 0.0257 31 H18 2.3473 -2.7561 1.2653 H 1 noname 0.0257 32 H19 -1.2862 -1.4277 -3.7940 H 1 noname 0.2104 33 H20 -1.4777 3.4866 0.2014 H 1 noname 0.2104 34 H21 3.8204 0.0546 -0.3479 H 1 noname 0.2104 @BOND 1 1 9 1 2 1 33 1 3 2 10 1 4 2 34 1 5 3 8 1 6 3 32 1 7 4 5 1 8 4 6 1 9 4 7 1 10 5 10 1 11 5 18 1 12 5 19 1 13 6 9 1 14 6 16 1 15 6 17 1 16 7 8 1 17 7 14 1 18 7 15 1 19 8 11 1 20 8 20 1 21 9 13 1 22 9 21 1 23 10 12 1 24 10 22 1 25 11 23 1 26 11 24 1 27 11 25 1 28 12 29 1 29 12 30 1 30 12 31 1 31 13 26 1 32 13 27 1 33 13 28 1 @SUBSTRUCTURE 1 noname 1