@MOLECULE 116098 56 60 1 SMALL USER_CHARGES @ATOM 1 F1 -0.4762 -5.5314 -3.8578 F 1 noname -0.1567 2 C1 -0.1585 -4.3035 -4.1476 C.2 1 noname 0.0677 3 C2 0.8858 -3.6052 -3.4628 C.2 1 noname 0.0466 4 C3 -0.8260 -3.5695 -5.1642 C.2 1 noname 0.0321 5 C4 1.6397 -4.4382 -2.5059 C.2 1 noname 0.0338 6 C5 1.2204 -2.2358 -3.7241 C.2 1 noname 0.0038 7 C6 -0.4869 -2.1952 -5.5003 C.2 1 noname 0.0000 8 O1 1.3445 -5.6459 -2.3759 O.2 1 noname -0.2909 9 N1 2.7408 -3.8658 -1.6970 N.3 1 noname -0.0588 10 C7 0.5384 -1.5474 -4.7464 C.2 1 noname -0.0216 11 C8 -1.1432 -1.4305 -6.5483 C.2 1 noname 0.0476 12 C9 3.8161 -2.9758 -2.2424 C.3 1 noname 0.0645 13 C10 2.8201 -4.2584 -0.2605 C.3 1 noname 0.0228 14 N2 -0.6981 -0.1371 -6.8059 N.2 1 noname -0.2222 15 C11 -2.2430 -1.9032 -7.3460 C.2 1 noname 0.0406 16 C12 3.6898 -1.7607 -1.3987 C.2 1 noname 0.0145 17 C13 2.9159 -2.9895 0.6443 C.3 1 noname 0.0321 18 C14 -1.2441 0.6851 -7.7458 C.2 1 noname 0.0454 19 C15 -2.7808 -3.0773 -7.2455 C.1 1 noname -0.0101 20 C16 -2.7985 -1.0434 -8.3116 C.2 1 noname 0.0370 21 N3 3.8255 -0.4746 -1.7498 N.2 1 noname -0.1578 22 N4 3.3261 -1.8195 -0.0978 N.3 1 noname 0.0028 23 N5 -2.2873 0.2080 -8.4766 N.2 1 noname -0.2309 24 C17 -3.1773 -4.1846 -7.0425 C.1 1 noname -0.0269 25 C18 -3.9189 -1.4914 -9.1336 C.3 1 noname 0.0467 26 N6 3.6197 0.2318 -0.6810 N.2 1 noname -0.1645 27 C19 3.3226 -0.5624 0.3651 C.2 1 noname 0.0025 28 C20 -3.6003 -5.3975 -6.7996 C.2 1 noname -0.0258 29 C21 -3.5174 -1.4496 -10.6094 C.3 1 noname -0.0597 30 C22 -4.4561 -5.6351 -5.6863 C.2 1 noname 0.0129 31 C23 -3.2501 -6.4509 -7.6963 C.2 1 noname -0.0243 32 N7 -4.9156 -6.9234 -5.5471 N.2 1 noname -0.2633 33 C24 -3.7432 -7.7680 -7.5213 C.2 1 noname -0.0315 34 C25 -4.6013 -7.9677 -6.3993 C.2 1 noname 0.0173 35 N8 -5.1109 -9.1850 -6.1669 N.3 1 noname -0.1209 36 H1 -1.6249 -4.0777 -5.7043 H 1 noname 0.0660 37 H2 1.9893 -1.7205 -3.1484 H 1 noname 0.0631 38 H3 0.8047 -0.5111 -4.9547 H 1 noname 0.0629 39 H4 4.7818 -3.4352 -2.0314 H 1 noname 0.0517 40 H5 3.5527 -2.7063 -3.2652 H 1 noname 0.0517 41 H6 1.8733 -4.7490 -0.0347 H 1 noname 0.0452 42 H7 3.7566 -4.8059 -0.1542 H 1 noname 0.0452 43 H8 1.9099 -2.7576 0.9941 H 1 noname 0.0487 44 H9 3.7178 -3.1573 1.3633 H 1 noname 0.0487 45 H10 -0.8590 1.6919 -7.9078 H 1 noname 0.1061 46 H11 -4.0873 -2.5350 -8.8677 H 1 noname 0.0329 47 H12 -4.7108 -0.7569 -8.9869 H 1 noname 0.0329 48 H13 3.1187 -0.2484 1.3887 H 1 noname 0.1036 49 H14 -3.4147 -2.4669 -10.9869 H 1 noname 0.0234 50 H15 -4.2846 -0.9260 -11.1799 H 1 noname 0.0234 51 H16 -2.5670 -0.9260 -10.7127 H 1 noname 0.0234 52 H17 -4.7466 -4.8648 -4.9720 H 1 noname 0.0853 53 H18 -2.5884 -6.2441 -8.5373 H 1 noname 0.0637 54 H19 -3.4797 -8.5748 -8.2051 H 1 noname 0.0656 55 H20 -6.1098 -9.3060 -6.0793 H 1 noname 0.1257 56 H21 -4.4961 -9.9815 -6.0793 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 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 15 20 2 21 16 21 2 22 16 22 1 23 17 22 1 24 18 23 2 25 19 24 3 26 20 25 1 27 20 23 1 28 21 26 1 29 22 27 1 30 24 28 1 31 25 29 1 32 26 27 2 33 28 30 2 34 28 31 1 35 30 32 1 36 31 33 2 37 32 34 2 38 33 34 1 39 34 35 1 40 4 36 1 41 6 37 1 42 10 38 1 43 12 39 1 44 12 40 1 45 13 41 1 46 13 42 1 47 17 43 1 48 17 44 1 49 18 45 1 50 25 46 1 51 25 47 1 52 27 48 1 53 29 49 1 54 29 50 1 55 29 51 1 56 30 52 1 57 31 53 1 58 33 54 1 59 35 55 1 60 35 56 1 @SUBSTRUCTURE 1 noname 1