@MOLECULE 76966748 31 32 1 SMALL USER_CHARGES @ATOM 1 S1 2.0643 0.8768 -0.9727 S.3 1 noname -0.2383 2 N1 -1.1151 -2.8463 1.1934 N.3 1 noname -0.3247 3 N2 0.4729 2.3992 0.0798 N.2 1 noname -0.2354 4 N3 2.4314 3.6380 -0.6276 N.3 1 noname -0.0931 5 C1 -0.4045 -1.5692 1.1531 C.3 1 noname 0.0208 6 C2 -1.3587 -0.4162 1.6801 C.3 1 noname -0.0291 7 C3 0.2212 -1.3640 -0.2696 C.3 1 noname 0.0446 8 C4 0.7834 -1.5803 2.1172 C.3 1 noname -0.0350 9 C5 -1.3929 0.9214 0.8547 C.3 1 noname 0.0470 10 C6 0.6040 0.0714 -0.3988 C.2 1 noname -0.0014 11 C7 -0.1153 1.1685 0.1428 C.2 1 noname 0.0237 12 C8 0.2815 -1.8220 3.5422 C.3 1 noname -0.0544 13 C9 1.4695 -1.8331 4.5063 C.3 1 noname -0.0653 14 C10 1.6907 2.5311 -0.4806 C.2 1 noname 0.0776 15 H1 -2.3720 -0.8035 1.7867 H 1 noname 0.0289 16 H2 -0.9997 -0.1866 2.6834 H 1 noname 0.0289 17 H3 -0.5180 -1.6129 -1.0310 H 1 noname 0.0344 18 H4 1.0600 -2.0287 -0.4764 H 1 noname 0.0344 19 H5 1.4729 -2.3760 1.8351 H 1 noname 0.0285 20 H6 1.2978 -0.6205 2.0711 H 1 noname 0.0285 21 H7 -2.2091 0.8824 0.1333 H 1 noname 0.0333 22 H8 -1.6563 1.7780 1.4752 H 1 noname 0.0333 23 H9 -0.2329 -2.7818 3.5884 H 1 noname 0.0264 24 H10 -0.4079 -1.0263 3.8244 H 1 noname 0.0264 25 H11 -1.9453 -2.7931 0.5998 H 1 noname 0.1189 26 H12 -1.3962 -3.0495 2.1548 H 1 noname 0.1189 27 H13 1.1120 -2.0053 5.5215 H 1 noname 0.0230 28 H14 2.1590 -2.6288 4.2242 H 1 noname 0.0230 29 H15 1.9839 -0.8732 4.4602 H 1 noname 0.0230 30 H16 3.2646 3.4131 -1.0706 H 1 noname 0.1266 31 H17 1.9447 4.2841 -1.1630 H 1 noname 0.1266 @BOND 1 1 10 1 2 1 14 1 3 5 2 1 4 2 25 1 5 2 26 1 6 3 11 1 7 3 14 2 8 4 14 1 9 4 30 1 10 4 31 1 11 5 6 1 12 5 7 1 13 5 8 1 14 6 9 1 15 6 15 1 16 6 16 1 17 7 10 1 18 7 17 1 19 7 18 1 20 8 12 1 21 8 19 1 22 8 20 1 23 9 11 1 24 9 21 1 25 9 22 1 26 10 11 2 27 12 13 1 28 12 23 1 29 12 24 1 30 13 27 1 31 13 28 1 32 13 29 1 @SUBSTRUCTURE 1 noname 1