@MOLECULE 125481 49 51 1 SMALL USER_CHARGES @ATOM 1 F1 6.2162 -4.2217 -0.0219 F 1 noname -0.1465 2 C1 4.9505 -3.9235 -0.0631 C.2 1 noname 0.0783 3 C2 3.9509 -4.9048 -0.3194 C.2 1 noname 0.0786 4 C3 4.4774 -2.5895 0.1462 C.2 1 noname 0.0227 5 O1 4.3193 -6.1868 -0.5271 O.3 1 noname -0.2346 6 N1 2.6187 -4.5715 -0.3592 N.2 1 noname -0.2146 7 C4 3.0811 -2.2300 0.1063 C.2 1 noname 0.0043 8 C5 4.3489 -6.8777 0.7131 C.3 1 noname 0.0441 9 C6 2.1683 -3.2826 -0.1565 C.2 1 noname 0.0024 10 N2 2.7071 -0.9191 0.3190 N.3 1 noname 0.0132 11 C7 1.7130 0.0664 0.4247 C.2 1 noname 0.0509 12 N3 2.4672 1.1894 0.6884 N.2 1 noname -0.2477 13 C8 0.2599 0.2482 0.3478 C.2 1 noname 0.0046 14 C9 1.9807 2.4547 0.8841 C.2 1 noname 0.0134 15 C10 -0.8091 -0.6863 0.0949 C.2 1 noname 0.0271 16 C11 -0.2108 1.5905 0.5589 C.2 1 noname -0.0064 17 C12 0.5981 2.7011 0.8244 C.2 1 noname -0.0267 18 N4 -2.1267 -0.2337 0.0781 N.2 1 noname -0.2617 19 C13 -0.5690 -2.0659 -0.1405 C.2 1 noname -0.0087 20 C14 0.0398 4.0348 1.0273 C.3 1 noname 0.0856 21 C15 -3.2176 -1.0105 -0.1475 C.2 1 noname 0.0544 22 C16 -1.7049 -2.8894 -0.3781 C.2 1 noname 0.0386 23 O2 -0.6714 4.4321 -0.1358 O.3 1 noname -0.3856 24 C17 -0.9125 4.0124 2.2246 C.3 1 noname -0.0320 25 C18 1.1734 5.0267 1.2957 C.3 1 noname -0.0320 26 N5 -2.9526 -2.3306 -0.3701 N.2 1 noname -0.2517 27 C19 -4.5749 -0.4726 -0.1516 C.3 1 noname 0.0669 28 N6 -1.5530 -4.2008 -0.6077 N.3 1 noname -0.1161 29 H1 5.2145 -1.8116 0.3452 H 1 noname 0.0672 30 H2 4.3445 -7.9523 0.5306 H 1 noname 0.0535 31 H3 5.2521 -6.6056 1.2592 H 1 noname 0.0535 32 H4 3.4726 -6.6056 1.3016 H 1 noname 0.0535 33 H5 1.0953 -3.0967 -0.2037 H 1 noname 0.0857 34 H6 3.5911 -0.4551 0.4714 H 1 noname 0.1358 35 H7 2.6882 3.2590 1.0857 H 1 noname 0.0843 36 H8 -1.2824 1.7846 0.5132 H 1 noname 0.0635 37 H9 0.4416 -2.4744 -0.1389 H 1 noname 0.0679 38 H10 -0.9638 3.6527 -0.6140 H 1 noname 0.2112 39 H11 -1.1292 2.9795 2.4972 H 1 noname 0.0263 40 H12 -0.4467 4.5208 3.0688 H 1 noname 0.0263 41 H13 -1.8398 4.5208 1.9608 H 1 noname 0.0263 42 H14 1.3069 5.1436 2.3711 H 1 noname 0.0263 43 H15 2.0965 4.6519 0.8535 H 1 noname 0.0263 44 H16 0.9243 5.9914 0.8535 H 1 noname 0.0263 45 H17 -4.9154 -0.3377 0.8750 H 1 noname 0.0312 46 H18 -4.5834 0.4881 -0.6665 H 1 noname 0.0312 47 H19 -5.2392 -1.1666 -0.6665 H 1 noname 0.0312 48 H20 -2.3646 -4.7957 -0.6942 H 1 noname 0.1257 49 H21 -0.6269 -4.5944 -0.6942 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 1 8 6 9 2 9 7 10 1 10 7 9 1 11 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 1 16 13 16 2 17 14 17 2 18 15 18 2 19 15 19 1 20 16 17 1 21 17 20 1 22 18 21 1 23 19 22 2 24 20 23 1 25 20 24 1 26 20 25 1 27 21 26 2 28 21 27 1 29 22 28 1 30 22 26 1 31 4 29 1 32 8 30 1 33 8 31 1 34 8 32 1 35 9 33 1 36 10 34 1 37 14 35 1 38 16 36 1 39 19 37 1 40 23 38 1 41 24 39 1 42 24 40 1 43 24 41 1 44 25 42 1 45 25 43 1 46 25 44 1 47 27 45 1 48 27 46 1 49 27 47 1 50 28 48 1 51 28 49 1 @SUBSTRUCTURE 1 noname 1