@MOLECULE DB01267 58 62 1 SMALL USER_CHARGES @ATOM 1 F1 -3.4290 -1.3017 1.3660 F 1 noname -0.1631 2 C1 -2.4540 -0.5284 0.9867 C.2 1 noname 0.0451 3 C2 -1.2384 -1.1189 0.5150 C.2 1 noname 0.0631 4 C3 -2.6239 0.8921 1.0518 C.2 1 noname 0.0067 5 C4 -0.2141 -0.2201 0.1171 C.2 1 noname 0.0840 6 C5 -1.5923 1.7846 0.6449 C.2 1 noname -0.0023 7 O1 1.0300 -0.4761 -0.3549 O.3 1 noname -0.3243 8 C6 -0.3857 1.1751 0.1743 C.2 1 noname 0.0456 9 N1 1.6235 0.6663 -0.5942 N.2 1 noname -0.1522 10 C7 0.7982 1.6991 -0.2992 C.2 1 noname 0.0781 11 C8 1.0707 3.1279 -0.4725 C.3 1 noname 0.0672 12 C9 2.0983 3.5745 0.6137 C.3 1 noname -0.0318 13 C10 1.3532 3.3975 -1.9859 C.3 1 noname -0.0318 14 C11 3.0106 4.7042 0.0788 C.3 1 noname -0.0011 15 C12 2.8717 3.5451 -2.2517 C.3 1 noname -0.0011 16 N2 3.5722 4.4798 -1.3104 N.3 1 noname -0.3028 17 C13 4.9133 3.8926 -1.2442 C.3 1 noname 0.0025 18 C14 6.0382 4.8001 -0.7267 C.3 1 noname -0.0083 19 C15 7.3859 4.2010 -0.5712 C.2 1 noname 0.0739 20 C16 8.2947 5.1028 -0.0297 C.2 1 noname 0.0615 21 C17 7.8478 2.9018 -0.9361 C.2 1 noname 0.0489 22 O2 7.9168 6.2493 0.2947 O.2 1 noname -0.2886 23 N3 9.5811 4.7449 0.1467 N.3 1 noname 0.0509 24 N4 9.1451 2.5592 -0.7232 N.2 1 noname -0.2214 25 C18 6.9275 1.9412 -1.5377 C.3 1 noname -0.0217 26 C19 10.0222 3.4710 -0.1724 C.2 1 noname 0.0003 27 C20 10.3416 5.7571 0.8219 C.3 1 noname 0.0125 28 C21 11.4044 3.0496 0.2657 C.3 1 noname 0.1071 29 C22 10.9978 5.0072 2.0073 C.3 1 noname -0.0366 30 O3 12.3105 3.1995 -0.8174 O.3 1 noname -0.3856 31 C23 11.9364 3.8565 1.5115 C.3 1 noname -0.0189 32 H1 -1.0998 -2.1987 0.4615 H 1 noname 0.0682 33 H2 -3.5630 1.3047 1.4205 H 1 noname 0.0653 34 H3 -1.7182 2.8663 0.6909 H 1 noname 0.0631 35 H4 0.1899 3.7327 -0.2569 H 1 noname 0.0370 36 H5 1.5206 4.0079 1.4301 H 1 noname 0.0286 37 H6 2.7473 2.7187 0.7997 H 1 noname 0.0286 38 H7 1.0340 2.5061 -2.5259 H 1 noname 0.0286 39 H8 0.9072 4.3645 -2.2184 H 1 noname 0.0286 40 H9 2.3749 5.5850 -0.0109 H 1 noname 0.0430 41 H10 3.8796 4.7238 0.7365 H 1 noname 0.0430 42 H11 3.3133 2.5667 -2.0627 H 1 noname 0.0430 43 H12 2.9683 4.0059 -3.2348 H 1 noname 0.0430 44 H13 4.8172 3.0849 -0.5186 H 1 noname 0.0434 45 H14 5.1590 3.6667 -2.2818 H 1 noname 0.0434 46 H15 6.1715 5.5690 -1.4876 H 1 noname 0.0331 47 H16 5.7496 5.0802 0.2864 H 1 noname 0.0331 48 H17 6.4055 1.3964 -0.7510 H 1 noname 0.0296 49 H18 6.2023 2.4707 -2.1556 H 1 noname 0.0296 50 H19 7.4876 1.2393 -2.1556 H 1 noname 0.0296 51 H20 11.1199 6.0790 0.1299 H 1 noname 0.0440 52 H21 9.6253 6.4806 1.2112 H 1 noname 0.0440 53 H22 11.3612 1.9815 0.4790 H 1 noname 0.0679 54 H23 11.6366 5.7339 2.5091 H 1 noname 0.0281 55 H24 10.1831 4.5298 2.5519 H 1 noname 0.0281 56 H25 12.5759 2.3332 -1.1347 H 1 noname 0.2110 57 H26 11.9753 3.1403 2.3322 H 1 noname 0.0298 58 H27 12.8480 4.3506 1.1756 H 1 noname 0.0298 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 7 9 1 10 8 10 1 11 9 10 2 12 10 11 1 13 11 12 1 14 11 13 1 15 12 14 1 16 13 15 1 17 14 16 1 18 15 16 1 19 16 17 1 20 17 18 1 21 18 19 1 22 19 20 1 23 19 21 2 24 20 22 2 25 20 23 1 26 21 24 1 27 21 25 1 28 23 26 1 29 23 27 1 30 24 26 2 31 26 28 1 32 27 29 1 33 28 30 1 34 28 31 1 35 29 31 1 36 3 32 1 37 4 33 1 38 6 34 1 39 11 35 1 40 12 36 1 41 12 37 1 42 13 38 1 43 13 39 1 44 14 40 1 45 14 41 1 46 15 42 1 47 15 43 1 48 17 44 1 49 17 45 1 50 18 46 1 51 18 47 1 52 25 48 1 53 25 49 1 54 25 50 1 55 27 51 1 56 27 52 1 57 28 53 1 58 29 54 1 59 29 55 1 60 30 56 1 61 31 57 1 62 31 58 1 @SUBSTRUCTURE 1 noname 1