@MOLECULE 50389059 42 45 1 SMALL USER_CHARGES @ATOM 1 O1 6.5711 1.7878 -2.5641 O.2 1 noname -0.2892 2 C1 5.4028 2.2098 -2.4244 C.2 1 noname 0.0612 3 N1 4.7959 2.1590 -1.1958 N.3 1 noname 0.0454 4 C2 4.7019 2.7422 -3.5357 C.2 1 noname 0.0696 5 C3 3.5093 2.5945 -0.9836 C.2 1 noname -0.0046 6 C4 5.5216 1.6383 -0.1048 C.3 1 noname 0.0008 7 C5 3.3796 3.2105 -3.2784 C.2 1 noname -0.0235 8 N2 2.8297 3.1046 -2.0323 N.2 1 noname -0.2257 9 C6 2.8160 2.5488 0.3098 C.3 1 noname 0.0662 10 N3 2.5943 3.8825 -4.1862 N.3 1 noname -0.1067 11 C7 1.5488 1.8130 0.1706 C.2 1 noname 0.1150 12 C8 1.7268 3.1888 -5.1306 C.3 1 noname 0.0281 13 C9 2.5102 5.3288 -4.0258 C.3 1 noname 0.0281 14 O2 1.4984 0.5160 -0.2221 O.3 1 noname -0.3146 15 N4 0.3136 2.3305 0.3804 N.2 1 noname -0.1776 16 C10 0.3190 3.8572 -5.2710 C.3 1 noname 0.0599 17 C11 1.0376 5.7369 -3.6953 C.3 1 noname 0.0599 18 C12 0.1904 0.1967 -0.2633 C.2 1 noname 0.0675 19 C13 -0.5475 1.3378 0.1248 C.2 1 noname 0.0495 20 O3 0.0138 4.8668 -4.2744 O.3 1 noname -0.3786 21 C14 -0.4241 -1.0337 -0.6154 C.2 1 noname 0.0061 22 C15 -1.9728 1.3136 0.1987 C.2 1 noname -0.0028 23 C16 -1.8515 -1.0679 -0.5433 C.2 1 noname -0.0398 24 C17 -2.6081 0.0799 -0.1421 C.2 1 noname -0.0418 25 H1 5.1521 2.7886 -4.5273 H 1 noname 0.0708 26 H2 5.4984 0.5491 -0.1396 H 1 noname 0.0404 27 H3 6.5547 1.9817 -0.1585 H 1 noname 0.0404 28 H4 5.0726 1.9817 0.8272 H 1 noname 0.0404 29 H5 3.4458 1.9655 0.9815 H 1 noname 0.0431 30 H6 2.5563 3.5770 0.5617 H 1 noname 0.0431 31 H7 2.2304 3.2875 -6.0923 H 1 noname 0.0459 32 H8 1.5755 2.2019 -4.6934 H 1 noname 0.0459 33 H9 3.1261 5.5619 -3.1571 H 1 noname 0.0459 34 H10 2.7632 5.7453 -5.0008 H 1 noname 0.0459 35 H11 0.3190 4.4064 -6.2125 H 1 noname 0.0580 36 H12 -0.4229 3.0784 -5.0943 H 1 noname 0.0580 37 H13 0.9110 5.6221 -2.6188 H 1 noname 0.0580 38 H14 0.8644 6.7055 -4.1642 H 1 noname 0.0580 39 H15 0.1638 -1.8988 -0.9221 H 1 noname 0.0651 40 H16 -2.5458 2.1908 0.4994 H 1 noname 0.0646 41 H17 -2.3745 -1.9892 -0.7999 H 1 noname 0.0623 42 H18 -3.6950 0.0129 -0.0948 H 1 noname 0.0623 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 7 10 1 10 7 8 1 11 9 11 1 12 10 12 1 13 10 13 1 14 11 14 1 15 11 15 2 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 16 20 1 21 17 20 1 22 18 21 1 23 18 19 2 24 19 22 1 25 21 23 2 26 22 24 2 27 23 24 1 28 4 25 1 29 6 26 1 30 6 27 1 31 6 28 1 32 9 29 1 33 9 30 1 34 12 31 1 35 12 32 1 36 13 33 1 37 13 34 1 38 16 35 1 39 16 36 1 40 17 37 1 41 17 38 1 42 21 39 1 43 22 40 1 44 23 41 1 45 24 42 1 @SUBSTRUCTURE 1 noname 1