@MOLECULE DB03912 45 44 1 SMALL USER_CHARGES @ATOM 1 S1 2.3588 -5.9873 -0.8285 S.3 1 noname -0.1779 2 C1 3.3470 -5.0274 0.3301 C.3 1 noname 0.0033 3 C2 3.1127 -3.5353 0.0860 C.3 1 noname 0.0115 4 N1 3.8868 -2.7834 0.9936 N.3 1 noname -0.0795 5 C3 3.8409 -1.4445 0.9644 C.2 1 noname 0.0380 6 O1 3.6159 -0.8502 -0.1120 O.2 1 noname -0.2965 7 C4 4.0538 -0.6800 2.1899 C.3 1 noname 0.0342 8 C5 3.9497 0.8153 1.8827 C.3 1 noname 0.0110 9 N2 4.1552 1.5537 3.0661 N.3 1 noname -0.0705 10 C6 4.1094 2.8926 3.0370 C.2 1 noname 0.0521 11 O2 4.2916 3.5472 4.0862 O.2 1 noname -0.2866 12 C7 3.8465 3.5868 1.7798 C.3 1 noname 0.1345 13 O3 4.9425 4.4346 1.4692 O.3 1 noname -0.3831 14 C8 2.5750 4.4265 1.9171 C.3 1 noname 0.0236 15 C9 2.2995 5.1540 0.5996 C.3 1 noname 0.0705 16 C10 1.3941 3.5130 2.2517 C.3 1 noname -0.0547 17 C11 2.7597 5.4523 3.0371 C.3 1 noname -0.0547 18 O4 1.1194 5.9334 0.7270 O.3 1 noname -0.1540 19 P1 0.8422 6.6657 -0.5991 P 1 noname 0.0144 20 O5 -0.3546 7.4560 -0.4699 O.2 1 noname -0.1968 21 O6 2.0307 7.5852 -0.9360 O.3 1 noname -0.1646 22 O7 0.6562 5.6332 -1.7265 O.3 1 noname -0.1646 23 H1 1.5427 -6.7800 -0.1592 H 1 noname 0.1022 24 H2 2.9776 -5.1884 1.3429 H 1 noname 0.0390 25 H3 4.4049 -5.1663 0.1073 H 1 noname 0.0390 26 H4 3.5032 -3.2870 -0.9009 H 1 noname 0.0441 27 H5 2.0759 -3.3090 0.3347 H 1 noname 0.0441 28 H6 4.4885 -3.2142 1.6809 H 1 noname 0.1309 29 H7 3.2272 -0.9384 2.8518 H 1 noname 0.0374 30 H8 5.0803 -0.8826 2.4951 H 1 noname 0.0374 31 H9 4.7770 1.0857 1.2265 H 1 noname 0.0438 32 H10 2.9239 1.0300 1.5832 H 1 noname 0.0438 33 H11 4.3397 1.1130 3.9560 H 1 noname 0.1310 34 H12 3.7820 2.8516 0.9776 H 1 noname 0.0704 35 H13 5.3460 4.7468 2.2823 H 1 noname 0.2111 36 H14 3.1045 5.8702 0.4346 H 1 noname 0.0583 37 H15 2.0727 4.4048 -0.1589 H 1 noname 0.0583 38 H16 1.2915 3.4336 3.3340 H 1 noname 0.0238 39 H17 0.4802 3.9312 1.8298 H 1 noname 0.0238 40 H18 1.5694 2.5234 1.8298 H 1 noname 0.0238 41 H19 2.9156 4.9334 3.9829 H 1 noname 0.0238 42 H20 3.6256 6.0772 2.8184 H 1 noname 0.0238 43 H21 1.8694 6.0772 3.1080 H 1 noname 0.0238 44 H22 2.4343 7.8974 -0.1228 H 1 noname 0.2283 45 H23 0.7163 4.7471 -1.3621 H 1 noname 0.2283 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 2 11 10 12 1 12 12 13 1 13 12 14 1 14 14 15 1 15 14 16 1 16 14 17 1 17 15 18 1 18 18 19 1 19 19 20 2 20 19 21 1 21 19 22 1 22 1 23 1 23 2 24 1 24 2 25 1 25 3 26 1 26 3 27 1 27 4 28 1 28 7 29 1 29 7 30 1 30 8 31 1 31 8 32 1 32 9 33 1 33 12 34 1 34 13 35 1 35 15 36 1 36 15 37 1 37 16 38 1 38 16 39 1 39 16 40 1 40 17 41 1 41 17 42 1 42 17 43 1 43 21 44 1 44 22 45 1 @SUBSTRUCTURE 1 noname 1