@MOLECULE 172206 45 47 1 SMALL USER_CHARGES @ATOM 1 N1 4.6152 -4.7776 1.1530 N.2 1 noname -0.2633 2 C1 4.9308 -5.4612 -0.0063 C.2 1 noname 0.0172 3 C2 3.8967 -3.6045 1.1830 C.2 1 noname 0.0129 4 N2 5.6592 -6.5834 0.0695 N.3 1 noname -0.1209 5 C3 4.4977 -4.9964 -1.2748 C.2 1 noname -0.0315 6 C4 3.4781 -3.0608 -0.0613 C.2 1 noname -0.0258 7 C5 3.7519 -3.7807 -1.2672 C.2 1 noname -0.0244 8 C6 2.9117 -1.9035 -0.1064 C.1 1 noname -0.0287 9 C7 2.2744 -0.8919 -0.1295 C.1 1 noname -0.0195 10 C8 1.4411 0.1064 -0.1329 C.2 1 noname 0.0134 11 C9 -0.0179 -0.0087 -0.0273 C.2 1 noname -0.0054 12 C10 2.1060 1.3563 -0.2519 C.2 1 noname 0.0215 13 C11 -0.7715 -1.2924 0.1008 C.2 1 noname -0.0225 14 C12 -0.7534 1.2432 -0.0536 C.2 1 noname -0.0215 15 N3 1.3138 2.4694 -0.2660 N.2 1 noname -0.2594 16 C13 3.5596 1.4466 -0.3538 C.3 1 noname 0.0440 17 C14 -2.2180 -1.3494 0.2010 C.2 1 noname -0.0172 18 C15 -0.0652 -2.5566 0.1299 C.2 1 noname -0.0214 19 C16 -0.0558 2.4677 -0.1744 C.2 1 noname -0.0094 20 C17 4.1026 2.2713 0.8150 C.3 1 noname -0.0597 21 C18 -2.9024 -2.6035 0.3226 C.2 1 noname 0.0042 22 C19 -0.7395 -3.7931 0.2498 C.2 1 noname -0.0012 23 N4 -2.1100 -3.7328 0.3379 N.2 1 noname -0.2588 24 C20 -4.3568 -2.6811 0.4246 C.3 1 noname 0.0375 25 C21 -4.9068 -3.5024 -0.7432 C.3 1 noname -0.0598 26 H1 3.6716 -3.1322 2.1393 H 1 noname 0.0853 27 H2 5.2000 -7.4825 0.0980 H 1 noname 0.1257 28 H3 6.6673 -6.5302 0.0980 H 1 noname 0.1257 29 H4 4.7228 -5.5373 -2.1939 H 1 noname 0.0656 30 H5 3.3792 -3.3891 -2.2137 H 1 noname 0.0637 31 H6 -1.8409 1.2639 0.0180 H 1 noname 0.0645 32 H7 3.9320 0.4286 -0.2394 H 1 noname 0.0329 33 H8 3.7620 2.0012 -1.2701 H 1 noname 0.0329 34 H9 -2.8033 -0.4300 0.1846 H 1 noname 0.0648 35 H10 1.0222 -2.5785 0.0585 H 1 noname 0.0645 36 H11 -0.5806 3.4227 -0.1972 H 1 noname 0.0839 37 H12 4.4649 1.6015 1.5949 H 1 noname 0.0234 38 H13 4.9220 2.8999 0.4664 H 1 noname 0.0234 39 H14 3.3077 2.8999 1.2163 H 1 noname 0.0234 40 H15 -0.2239 -4.7531 0.2733 H 1 noname 0.0839 41 H16 -4.5639 -3.2329 1.3415 H 1 noname 0.0329 42 H17 -4.7203 -1.6601 0.3091 H 1 noname 0.0329 43 H18 -4.8024 -4.5645 -0.5216 H 1 noname 0.0234 44 H19 -5.9601 -3.2639 -0.8908 H 1 noname 0.0234 45 H20 -4.3498 -3.2639 -1.6493 H 1 noname 0.0234 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 5 7 2 7 6 8 1 8 6 7 1 9 8 9 3 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 2 18 13 18 1 19 14 19 2 20 15 19 1 21 16 20 1 22 17 21 1 23 18 22 2 24 21 23 2 25 21 24 1 26 22 23 1 27 24 25 1 28 3 26 1 29 4 27 1 30 4 28 1 31 5 29 1 32 7 30 1 33 14 31 1 34 16 32 1 35 16 33 1 36 17 34 1 37 18 35 1 38 19 36 1 39 20 37 1 40 20 38 1 41 20 39 1 42 22 40 1 43 24 41 1 44 24 42 1 45 25 43 1 46 25 44 1 47 25 45 1 @SUBSTRUCTURE 1 noname 1