@MOLECULE 76851008 31 32 1 SMALL USER_CHARGES @ATOM 1 O1 4.2449 0.1424 0.0365 O.3 1 noname -0.1450 2 O2 3.8517 2.4075 -0.0374 O.2 1 noname -0.2525 3 O3 5.3999 -4.5712 -0.2980 O.2 1 noname -0.2771 4 N1 5.6724 -2.3690 0.1525 N.3 1 noname -0.1305 5 N2 -0.0668 -0.0321 0.0584 N.2 1 noname -0.2369 6 C1 6.3279 -1.1475 0.2384 C.2 1 noname 0.0180 7 C2 5.6432 0.1017 0.1007 C.2 1 noname 0.0273 8 C3 7.7371 -1.1161 0.4036 C.2 1 noname -0.0259 9 C4 6.4251 1.3009 0.0074 C.2 1 noname -0.0122 10 C5 8.4849 0.0564 0.1716 C.2 1 noname -0.0572 11 C6 7.8204 1.2772 0.0065 C.2 1 noname -0.0515 12 C7 1.9949 1.1723 0.0036 C.2 1 noname 0.0315 13 C8 3.4045 1.2480 -0.0063 C.2 1 noname 0.1118 14 C9 6.1055 -3.5438 -0.4501 C.2 1 noname 0.1285 15 C10 1.2511 2.3838 -0.0371 C.2 1 noname 0.0145 16 C11 1.2798 -0.0505 0.0566 C.2 1 noname 0.0511 17 C12 7.2850 -3.7619 -1.3301 C.3 1 noname 0.0098 18 C13 -0.1294 2.3656 -0.0341 C.2 1 noname -0.0078 19 C14 -0.7789 1.1237 0.0140 C.2 1 noname 0.0205 20 H1 8.2284 -1.9852 0.6482 H 1 noname 0.0640 21 H2 6.0270 2.2308 -0.0721 H 1 noname 0.0650 22 H3 4.7665 -2.4159 0.5043 H 1 noname 0.1371 23 H4 9.5028 0.0388 0.1040 H 1 noname 0.0623 24 H5 8.3345 2.1651 -0.1091 H 1 noname 0.0623 25 H6 1.7100 3.3081 -0.0728 H 1 noname 0.0632 26 H7 1.7643 -0.9382 0.0909 H 1 noname 0.0847 27 H8 7.7296 -2.8279 -1.6902 H 1 noname 0.0324 28 H9 6.9944 -4.3778 -2.1811 H 1 noname 0.0324 29 H10 8.0117 -4.3676 -0.7886 H 1 noname 0.0324 30 H11 -0.6414 3.2502 -0.0681 H 1 noname 0.0639 31 H12 -1.7885 1.0990 0.0159 H 1 noname 0.0839 @BOND 1 1 7 1 2 1 13 1 3 2 13 2 4 3 14 2 5 4 6 1 6 4 14 1 7 4 22 1 8 5 16 1 9 5 19 2 10 6 7 1 11 6 8 2 12 7 9 2 13 8 10 1 14 8 20 1 15 9 11 1 16 9 21 1 17 10 11 2 18 10 23 1 19 11 24 1 20 12 13 1 21 12 15 1 22 12 16 2 23 14 17 1 24 15 18 2 25 15 25 1 26 16 26 1 27 17 27 1 28 17 28 1 29 17 29 1 30 18 19 1 31 18 30 1 32 19 31 1 @SUBSTRUCTURE 1 noname 1