@MOLECULE 50389058 42 45 1 SMALL USER_CHARGES @ATOM 1 O1 6.5711 1.7878 -2.5641 O.2 1 noname -0.2904 2 C1 5.4028 2.2098 -2.4244 C.2 1 noname 0.0582 3 N1 4.7959 2.1590 -1.1958 N.3 1 noname 0.0398 4 C2 4.7019 2.7422 -3.5357 C.2 1 noname 0.0684 5 C3 3.5093 2.5945 -0.9836 C.2 1 noname -0.0085 6 C4 3.3796 3.2105 -3.2784 C.2 1 noname -0.0240 7 N2 2.8297 3.1046 -2.0323 N.2 1 noname -0.2270 8 C5 2.8160 2.5488 0.3098 C.3 1 noname 0.0659 9 N3 2.5943 3.8825 -4.1862 N.3 1 noname -0.1067 10 C6 1.5488 1.8130 0.1706 C.2 1 noname 0.1137 11 C7 1.7268 3.1888 -5.1306 C.3 1 noname 0.0281 12 C8 2.5102 5.3288 -4.0258 C.3 1 noname 0.0281 13 O2 1.4984 0.5160 -0.2221 O.3 1 noname -0.3161 14 N4 0.3136 2.3305 0.3804 N.2 1 noname -0.1852 15 C9 0.3190 3.8572 -5.2710 C.3 1 noname 0.0599 16 C10 1.0376 5.7369 -3.6953 C.3 1 noname 0.0599 17 C11 0.1904 0.1967 -0.2633 C.2 1 noname 0.0613 18 C12 -0.5475 1.3378 0.1248 C.2 1 noname 0.0470 19 O3 0.0138 4.8668 -4.2744 O.3 1 noname -0.3786 20 C13 -0.4241 -1.0337 -0.6154 C.2 1 noname 0.0048 21 C14 -1.9728 1.3136 0.1987 C.2 1 noname -0.0057 22 C15 -1.8515 -1.0679 -0.5433 C.2 1 noname -0.0423 23 C16 -2.6081 0.0799 -0.1421 C.2 1 noname -0.0384 24 C17 -4.0638 -0.0127 -0.0797 C.3 1 noname 0.0002 25 H1 5.3176 1.7856 -0.4157 H 1 noname 0.1386 26 H2 5.1521 2.7886 -4.5273 H 1 noname 0.0708 27 H3 3.4458 1.9655 0.9815 H 1 noname 0.0431 28 H4 2.5563 3.5770 0.5617 H 1 noname 0.0431 29 H5 2.2304 3.2875 -6.0923 H 1 noname 0.0459 30 H6 1.5755 2.2019 -4.6934 H 1 noname 0.0459 31 H7 3.1261 5.5619 -3.1571 H 1 noname 0.0459 32 H8 2.7632 5.7453 -5.0008 H 1 noname 0.0459 33 H9 0.3190 4.4064 -6.2125 H 1 noname 0.0580 34 H10 -0.4229 3.0784 -5.0943 H 1 noname 0.0580 35 H11 0.9110 5.6221 -2.6188 H 1 noname 0.0580 36 H12 0.8644 6.7055 -4.1642 H 1 noname 0.0580 37 H13 0.1638 -1.8988 -0.9221 H 1 noname 0.0651 38 H14 -2.5458 2.1908 0.4994 H 1 noname 0.0649 39 H15 -2.3745 -1.9892 -0.7999 H 1 noname 0.0626 40 H16 -4.3823 -0.0329 0.9626 H 1 noname 0.0279 41 H17 -4.5045 0.8511 -0.5775 H 1 noname 0.0279 42 H18 -4.3915 -0.9253 -0.5775 H 1 noname 0.0279 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 5 8 1 8 6 9 1 9 6 7 1 10 8 10 1 11 9 11 1 12 9 12 1 13 10 13 1 14 10 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 16 19 1 21 17 20 1 22 17 18 2 23 18 21 1 24 20 22 2 25 21 23 2 26 22 23 1 27 23 24 1 28 3 25 1 29 4 26 1 30 8 27 1 31 8 28 1 32 11 29 1 33 11 30 1 34 12 31 1 35 12 32 1 36 15 33 1 37 15 34 1 38 16 35 1 39 16 36 1 40 20 37 1 41 21 38 1 42 22 39 1 43 24 40 1 44 24 41 1 45 24 42 1 @SUBSTRUCTURE 1 noname 1