@MOLECULE 115916 54 56 1 SMALL USER_CHARGES @ATOM 1 O1 2.2404 4.7596 -0.1712 O.2 1 noname -0.2796 2 C1 2.1364 3.5129 -0.0774 C.2 1 noname 0.0616 3 N1 3.2641 2.9652 0.5166 N.3 1 noname 0.0231 4 C2 0.9790 2.8263 -0.6031 C.2 1 noname 0.0262 5 O2 4.4719 3.4880 0.3332 O.3 1 noname -0.3040 6 C3 3.1758 2.0027 1.5798 C.3 1 noname 0.0214 7 C4 0.9803 1.3964 -0.8103 C.2 1 noname 0.0504 8 C5 -0.1702 3.5959 -1.0021 C.2 1 noname 0.0025 9 C6 5.0360 3.1509 -0.9308 C.3 1 noname 0.0581 10 O3 2.0010 0.5074 -0.5788 O.3 1 noname -0.2679 11 C7 -0.1922 0.7644 -1.2807 C.2 1 noname 0.0115 12 C8 -1.3075 2.9142 -1.5189 C.2 1 noname -0.0287 13 C9 2.9989 0.4489 -1.6438 C.3 1 noname 0.0423 14 C10 -1.3672 1.4830 -1.6409 C.2 1 noname -0.0017 15 C11 -2.5319 0.7405 -2.1242 C.2 1 noname 0.0476 16 N2 -3.6099 1.4969 -2.5268 N.2 1 noname -0.2223 17 C12 -2.6742 -0.7040 -2.2425 C.2 1 noname 0.0406 18 C13 -4.7805 1.0183 -3.0240 C.2 1 noname 0.0454 19 C14 -1.7283 -1.5514 -1.9008 C.1 1 noname -0.0101 20 C15 -3.9137 -1.1955 -2.7635 C.2 1 noname 0.0370 21 N3 -4.8912 -0.3263 -3.1252 N.2 1 noname -0.2310 22 C16 -0.8175 -2.2510 -1.5629 C.1 1 noname -0.0269 23 C17 -4.2952 -2.6090 -2.9737 C.3 1 noname 0.0467 24 C18 0.1878 -2.9607 -1.1779 C.2 1 noname -0.0258 25 C19 -3.8860 -3.0436 -4.3825 C.3 1 noname -0.0597 26 C20 0.2532 -3.3683 0.1818 C.2 1 noname 0.0129 27 C21 1.1996 -3.2965 -2.1216 C.2 1 noname -0.0243 28 N4 1.3348 -4.1318 0.5253 N.2 1 noname -0.2633 29 C22 2.3075 -4.0858 -1.7333 C.2 1 noname -0.0315 30 C23 2.3119 -4.4938 -0.3727 C.2 1 noname 0.0173 31 N5 3.3013 -5.2860 0.0506 N.3 1 noname -0.1209 32 H1 3.2104 0.9963 1.1627 H 1 noname 0.0424 33 H2 4.0119 2.1408 2.2653 H 1 noname 0.0424 34 H3 2.2381 2.1408 2.1181 H 1 noname 0.0424 35 H4 -0.1791 4.6823 -0.9139 H 1 noname 0.0631 36 H5 5.0808 2.0665 -1.0311 H 1 noname 0.0551 37 H6 4.4167 3.5642 -1.7269 H 1 noname 0.0551 38 H7 6.0421 3.5642 -1.0014 H 1 noname 0.0551 39 H8 -0.1901 -0.3220 -1.3692 H 1 noname 0.0657 40 H9 -2.1644 3.5102 -1.8328 H 1 noname 0.0629 41 H10 3.2190 -0.5925 -1.8787 H 1 noname 0.0535 42 H11 2.6118 0.9478 -2.5323 H 1 noname 0.0535 43 H12 3.9106 0.9478 -1.3152 H 1 noname 0.0535 44 H13 -5.5914 1.6807 -3.3269 H 1 noname 0.1061 45 H14 -3.7026 -3.1919 -2.2686 H 1 noname 0.0329 46 H15 -5.3838 -2.6402 -2.9271 H 1 noname 0.0329 47 H16 -3.8703 -4.1321 -4.4367 H 1 noname 0.0234 48 H17 -4.6028 -2.6541 -5.1054 H 1 noname 0.0234 49 H18 -2.8935 -2.6541 -4.6089 H 1 noname 0.0234 50 H19 -0.4949 -3.1063 0.9300 H 1 noname 0.0853 51 H20 1.1253 -2.9461 -3.1511 H 1 noname 0.0637 52 H21 3.0992 -4.3593 -2.4308 H 1 noname 0.0656 53 H22 3.1284 -6.2682 0.2106 H 1 noname 0.1257 54 H23 4.2219 -4.9027 0.2106 H 1 noname 0.1257 @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 4 8 1 8 5 9 1 9 7 10 1 10 7 11 1 11 8 12 2 12 10 13 1 13 11 14 2 14 12 14 1 15 14 15 1 16 15 16 2 17 15 17 1 18 16 18 1 19 17 19 1 20 17 20 2 21 18 21 2 22 19 22 3 23 20 23 1 24 20 21 1 25 22 24 1 26 23 25 1 27 24 26 2 28 24 27 1 29 26 28 1 30 27 29 2 31 28 30 2 32 29 30 1 33 30 31 1 34 6 32 1 35 6 33 1 36 6 34 1 37 8 35 1 38 9 36 1 39 9 37 1 40 9 38 1 41 11 39 1 42 12 40 1 43 13 41 1 44 13 42 1 45 13 43 1 46 18 44 1 47 23 45 1 48 23 46 1 49 25 47 1 50 25 48 1 51 25 49 1 52 26 50 1 53 27 51 1 54 29 52 1 55 31 53 1 56 31 54 1 @SUBSTRUCTURE 1 noname 1