@MOLECULE 39 42 1 SMALL USER_CHARGES @ATOM 1 C1 -2.6566 -9.5990 1.0888 C.3 1 noname -0.0235 2 N1 -2.1396 -8.2683 0.9814 N.3 1 noname 0.0114 3 C2 -1.2427 -7.9276 -0.0048 C.2 1 noname -0.0306 4 N2 -0.7156 -8.7021 -1.0018 N.2 1 noname -0.2332 5 C3 0.1648 -8.1958 -1.9256 C.2 1 noname 0.0668 6 N3 0.5503 -6.8808 -1.8830 N.2 1 noname -0.2072 7 C4 0.0580 -6.0648 -0.9134 C.2 1 noname 0.1009 8 C5 -0.8198 -6.5972 0.0016 C.2 1 noname 0.0214 9 C6 -1.2253 -5.6539 0.9061 C.2 1 noname 0.0121 10 C7 -0.5561 -4.4929 0.5154 C.2 1 noname -0.0594 11 N4 0.2168 -4.7597 -0.5824 N.3 1 noname 0.0123 12 C8 1.0545 -3.8234 -1.2809 C.3 1 noname 0.1577 13 C9 0.3338 -3.1336 -2.4595 C.3 1 noname 0.1257 14 C10 1.0530 -1.7788 -2.5211 C.3 1 noname 0.1126 15 C11 1.3913 -1.5122 -1.0339 C.3 1 noname 0.1117 16 O1 1.5403 -2.7939 -0.4031 O.3 1 noname -0.3484 17 C12 0.3097 -0.6891 -0.2876 C.3 1 noname 0.0722 18 O2 0.6454 -0.5083 1.0840 O.3 1 noname -0.3934 19 O3 2.2456 -1.8698 -3.3042 O.3 1 noname -0.3873 20 O4 0.4221 -3.8747 -3.6760 O.3 1 noname -0.3857 21 C13 -2.1304 -6.0560 1.9038 C.2 1 noname 0.0511 22 N5 -2.5429 -7.3630 1.8683 N.2 1 noname -0.2883 23 N6 -2.5752 -5.2172 2.8540 N.3 1 noname -0.1066 24 H1 -2.7599 -9.8649 2.1408 H 1 noname 0.0454 25 H2 -3.6313 -9.6504 0.6036 H 1 noname 0.0454 26 H3 -1.9722 -10.2950 0.6036 H 1 noname 0.0454 27 H4 0.5631 -8.8469 -2.7038 H 1 noname 0.1062 28 H5 -0.6269 -3.5181 0.9980 H 1 noname 0.0800 29 H6 1.8979 -4.4390 -1.5936 H 1 noname 0.0852 30 H7 -0.7525 -3.0796 -2.3888 H 1 noname 0.0674 31 H8 0.5079 -0.9871 -3.0352 H 1 noname 0.0657 32 H9 2.3353 -0.9734 -0.9521 H 1 noname 0.0656 33 H10 0.3060 0.3166 -0.7078 H 1 noname 0.0591 34 H11 -0.6078 -1.2775 -0.2740 H 1 noname 0.0591 35 H12 0.7482 -1.3654 1.5040 H 1 noname 0.2101 36 H13 3.0068 -1.9278 -2.7222 H 1 noname 0.2106 37 H14 0.4079 -4.8144 -3.4800 H 1 noname 0.2107 38 H15 -1.9502 -4.9018 3.5820 H 1 noname 0.1258 39 H16 -3.5346 -4.9018 2.8404 H 1 noname 0.1258 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 4 5 1 5 5 6 2 6 6 7 1 7 7 8 2 8 3 8 1 9 8 9 1 10 9 10 2 11 10 11 1 12 7 11 1 13 11 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 12 16 1 19 15 17 1 20 17 18 1 21 14 19 1 22 13 20 1 23 9 21 1 24 21 22 2 25 2 22 1 26 21 23 1 27 1 24 1 28 1 25 1 29 1 26 1 30 5 27 1 31 10 28 1 32 12 29 1 33 13 30 1 34 14 31 1 35 15 32 1 36 17 33 1 37 17 34 1 38 18 35 1 39 19 36 1 40 20 37 1 41 23 38 1 42 23 39 1 @SUBSTRUCTURE 1 noname 1