@MOLECULE DB07330 43 45 1 SMALL USER_CHARGES @ATOM 1 O1 -1.0631 -3.4006 -0.4326 O.2 1 noname -0.2954 2 C1 -0.3204 -2.3965 -0.4845 C.2 1 noname 0.0174 3 N1 0.9585 -2.5280 -0.8622 N.3 1 noname -0.0864 4 C2 -0.8211 -1.1436 -0.1505 C.2 1 noname 0.0087 5 C3 -0.0171 0.0271 -0.1937 C.2 1 noname -0.0376 6 C4 -2.1746 -0.9521 0.2573 C.2 1 noname -0.0110 7 N2 1.2753 0.1422 -0.5097 N.3 1 noname -0.0342 8 C5 -0.5185 1.3017 0.1338 C.2 1 noname 0.0157 9 C6 -2.6856 0.3448 0.5927 C.2 1 noname -0.0315 10 C7 1.5392 1.4480 -0.3681 C.2 1 noname -0.0321 11 N3 0.4751 2.1786 0.0172 N.2 1 noname -0.2293 12 C8 -1.8715 1.5132 0.5358 C.2 1 noname -0.0017 13 C9 2.8469 1.9905 -0.6823 C.3 1 noname 0.0592 14 C10 3.5489 2.5352 0.6052 C.3 1 noname -0.0306 15 C11 2.6102 2.9574 -1.8841 C.3 1 noname -0.0306 16 C12 4.3306 3.8520 0.3251 C.3 1 noname -0.0011 17 C13 2.4848 4.4297 -1.4059 C.3 1 noname -0.0011 18 N4 3.5680 4.8703 -0.4698 N.3 1 noname -0.3032 19 C14 4.5069 5.7345 -1.1832 C.3 1 noname -0.0021 20 C15 5.4109 6.4471 -0.1753 C.3 1 noname -0.0433 21 C16 6.3935 7.3516 -0.9218 C.3 1 noname -0.0642 22 H1 1.3511 -3.4476 -1.0045 H 1 noname 0.1274 23 H2 1.5300 -1.7074 -1.0045 H 1 noname 0.1274 24 H3 -2.8343 -1.8179 0.3140 H 1 noname 0.0631 25 H4 1.9093 -0.5917 -0.7917 H 1 noname 0.1540 26 H5 -3.7263 0.4456 0.9007 H 1 noname 0.0623 27 H6 -2.2576 2.5021 0.7831 H 1 noname 0.0645 28 H7 3.5298 1.2050 -1.0062 H 1 noname 0.0383 29 H8 2.7524 2.7969 1.3018 H 1 noname 0.0287 30 H9 4.2957 1.7922 0.8854 H 1 noname 0.0287 31 H10 3.5084 2.9110 -2.4999 H 1 noname 0.0287 32 H11 1.6430 2.6905 -2.3099 H 1 noname 0.0287 33 H12 4.5009 4.3211 1.2942 H 1 noname 0.0430 34 H13 5.1774 3.5795 -0.3048 H 1 noname 0.0430 35 H14 2.6067 5.0528 -2.2919 H 1 noname 0.0430 36 H15 1.5664 4.4867 -0.8217 H 1 noname 0.0430 37 H16 5.1354 5.0701 -1.7762 H 1 noname 0.0430 38 H17 3.9005 6.4946 -1.6758 H 1 noname 0.0430 39 H18 4.7692 7.1002 0.4162 H 1 noname 0.0277 40 H19 6.0041 5.6757 0.3157 H 1 noname 0.0277 41 H20 6.9958 7.9059 -0.2021 H 1 noname 0.0231 42 H21 7.0451 6.7417 -1.5476 H 1 noname 0.0231 43 H22 5.8396 8.0514 -1.5476 H 1 noname 0.0231 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 5 8 1 8 6 9 2 9 7 10 1 10 8 11 1 11 8 12 2 12 9 12 1 13 10 13 1 14 10 11 2 15 13 14 1 16 13 15 1 17 14 16 1 18 15 17 1 19 16 18 1 20 17 18 1 21 18 19 1 22 19 20 1 23 20 21 1 24 3 22 1 25 3 23 1 26 6 24 1 27 7 25 1 28 9 26 1 29 12 27 1 30 13 28 1 31 14 29 1 32 14 30 1 33 15 31 1 34 15 32 1 35 16 33 1 36 16 34 1 37 17 35 1 38 17 36 1 39 19 37 1 40 19 38 1 41 20 39 1 42 20 40 1 43 21 41 1 44 21 42 1 45 21 43 1 @SUBSTRUCTURE 1 noname 1