@MOLECULE 50341044 42 46 1 SMALL USER_CHARGES @ATOM 1 N1 2.6246 -1.4223 1.0944 N.2 1 noname -0.2232 2 C1 2.9565 -0.5191 0.1171 C.2 1 noname 0.1040 3 C2 3.5767 -2.2578 1.6110 C.2 1 noname 0.0931 4 N2 4.2585 -0.4204 -0.3201 N.2 1 noname -0.2440 5 N3 1.9776 0.2713 -0.4404 N.3 1 noname 0.0017 6 N4 4.8585 -2.1580 1.1356 N.2 1 noname -0.2522 7 N5 3.2638 -3.1520 2.5587 N.3 1 noname -0.0767 8 C3 5.2285 -1.2453 0.1806 C.2 1 noname 0.0654 9 C4 0.8165 0.7022 0.1301 C.2 1 noname 0.0120 10 C5 1.9739 0.8000 -1.6820 C.2 1 noname -0.0648 11 C6 6.6094 -1.1571 -0.2852 C.3 1 noname 0.0700 12 N6 0.0847 1.4894 -0.6776 N.2 1 noname -0.2298 13 N7 0.4210 0.5984 1.4165 N.3 1 noname 0.0498 14 C7 0.7870 1.5634 -1.8027 C.2 1 noname 0.0075 15 C8 2.8727 0.6820 -2.7864 C.2 1 noname -0.0354 16 C9 0.7742 1.5414 2.3332 C.2 1 noname 0.0547 17 C10 0.4042 2.2374 -2.9892 C.2 1 noname -0.0099 18 C11 2.4941 1.3212 -4.0047 C.2 1 noname -0.0472 19 N8 0.3636 1.5195 3.6081 N.2 1 noname -0.3351 20 C12 1.6019 2.6630 2.1866 C.2 1 noname 0.0199 21 C13 1.2834 2.0784 -4.0974 C.2 1 noname -0.0437 22 N9 0.8689 2.5181 4.2394 N.3 1 noname -0.0448 23 C14 1.6466 3.2563 3.4259 C.2 1 noname -0.0544 24 C15 2.5338 3.0107 1.2156 C.2 1 noname -0.0213 25 C16 2.2132 4.5171 3.5729 C.2 1 noname -0.0337 26 C17 3.5109 3.9582 1.4977 C.2 1 noname -0.0504 27 C18 3.2432 4.8518 2.6171 C.2 1 noname -0.0489 28 H1 3.9765 -3.4890 3.1900 H 1 noname 0.1273 29 H2 2.3153 -3.4890 2.6416 H 1 noname 0.1273 30 H3 7.2803 -1.1143 0.5728 H 1 noname 0.0312 31 H4 6.8461 -2.0338 -0.8881 H 1 noname 0.0312 32 H5 6.7328 -0.2575 -0.8881 H 1 noname 0.0312 33 H6 -0.1437 -0.1912 1.6953 H 1 noname 0.1387 34 H7 3.8075 0.1278 -2.7029 H 1 noname 0.0643 35 H8 -0.5044 2.8369 -3.0456 H 1 noname 0.0645 36 H9 3.1398 1.2295 -4.8781 H 1 noname 0.0623 37 H10 1.0220 2.5503 -5.0446 H 1 noname 0.0623 38 H11 0.6846 2.6942 5.2167 H 1 noname 0.1755 39 H12 2.4984 2.5403 0.2330 H 1 noname 0.0630 40 H13 1.8793 5.1844 4.3674 H 1 noname 0.0643 41 H14 4.4147 3.9975 0.8897 H 1 noname 0.0622 42 H15 3.8143 5.7720 2.7397 H 1 noname 0.0623 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 8 1 11 8 11 1 12 9 12 2 13 9 13 1 14 10 14 2 15 10 15 1 16 12 14 1 17 13 16 1 18 14 17 1 19 15 18 2 20 16 19 2 21 16 20 1 22 17 21 2 23 18 21 1 24 19 22 1 25 20 23 2 26 20 24 1 27 22 23 1 28 23 25 1 29 24 26 2 30 25 27 2 31 26 27 1 32 7 28 1 33 7 29 1 34 11 30 1 35 11 31 1 36 11 32 1 37 13 33 1 38 15 34 1 39 17 35 1 40 18 36 1 41 21 37 1 42 22 38 1 43 24 39 1 44 25 40 1 45 26 41 1 46 27 42 1 @SUBSTRUCTURE 1 noname 1