@MOLECULE 116144 68 71 1 SMALL USER_CHARGES @ATOM 1 F1 -0.4829 0.7877 5.5395 F 1 noname -0.1548 2 C1 -0.0634 0.2170 4.4482 C.2 1 noname 0.0796 3 C2 1.3079 -0.1383 4.2767 C.2 1 noname 0.0913 4 C3 -0.9518 -0.0771 3.3805 C.2 1 noname 0.0265 5 C4 1.8292 -0.7963 3.1213 C.2 1 noname 0.0796 6 C5 2.2272 0.3187 5.3339 C.2 1 noname 0.0481 7 C6 -0.4714 -0.7338 2.1763 C.2 1 noname 0.0121 8 F2 3.0868 -1.1184 3.0361 F 1 noname -0.1548 9 C7 0.9186 -1.0854 2.0672 C.2 1 noname 0.0265 10 O1 2.4238 -0.3656 6.3613 O.2 1 noname -0.2877 11 N1 2.9147 1.6276 5.1337 N.3 1 noname -0.0604 12 C8 -1.4074 -1.0295 1.1097 C.2 1 noname 0.0478 13 C9 2.2335 2.6920 4.2937 C.3 1 noname 0.0190 14 C10 3.5113 2.0603 6.4298 C.3 1 noname 0.0190 15 N2 -2.4927 -0.1843 1.0493 N.2 1 noname -0.2213 16 C11 -1.3252 -2.1121 0.1577 C.2 1 noname 0.0415 17 C12 1.7087 3.9437 5.0531 C.3 1 noname 0.0119 18 C13 2.5764 2.9902 7.2717 C.3 1 noname 0.0119 19 C14 -3.5273 -0.3143 0.1711 C.2 1 noname 0.0456 20 C15 -0.3790 -3.0316 0.0238 C.1 1 noname -0.0100 21 C16 -2.4074 -2.2289 -0.7361 C.2 1 noname 0.0371 22 N3 1.4811 3.6582 6.4954 N.3 1 noname -0.2957 23 N4 -3.4525 -1.3559 -0.7057 N.2 1 noname -0.2300 24 C17 0.4656 -3.8802 -0.1294 C.1 1 noname -0.0269 25 C18 -2.4091 -3.3100 -1.7172 C.3 1 noname 0.0467 26 C19 1.0796 4.8872 7.1780 C.3 1 noname 0.0303 27 C20 1.4076 -4.8080 -0.2842 C.2 1 noname -0.0258 28 C21 -3.6376 -4.1954 -1.4984 C.3 1 noname -0.0597 29 C22 2.2805 5.8297 7.2797 C.3 1 noname 0.0616 30 C23 0.5761 4.5492 8.5827 C.3 1 noname -0.0473 31 C24 2.6314 -4.7145 0.4501 C.2 1 noname 0.0129 32 C25 1.2248 -5.9161 -1.1779 C.2 1 noname -0.0243 33 O2 1.8906 7.0234 7.9426 O.3 1 noname -0.3829 34 N5 3.5740 -5.7056 0.2535 N.2 1 noname -0.2633 35 C26 2.2122 -6.9279 -1.3648 C.2 1 noname -0.0315 36 C27 3.0051 7.8981 8.0370 C.3 1 noname 0.0356 37 C28 3.4054 -6.7747 -0.6046 C.2 1 noname 0.0173 38 N6 4.3828 -7.6837 -0.7235 N.3 1 noname -0.1209 39 H1 -2.0006 0.2007 3.4850 H 1 noname 0.0660 40 H2 1.2886 -1.5800 1.1692 H 1 noname 0.0660 41 H3 3.0117 3.0570 3.6235 H 1 noname 0.0449 42 H4 1.3498 2.2007 3.8864 H 1 noname 0.0449 43 H5 3.6387 1.1411 7.0015 H 1 noname 0.0449 44 H6 4.3817 2.6556 6.1539 H 1 noname 0.0449 45 H7 2.5021 4.6906 5.0261 H 1 noname 0.0444 46 H8 0.7258 4.1776 4.6442 H 1 noname 0.0444 47 H9 2.0593 2.3452 7.9821 H 1 noname 0.0444 48 H10 3.1997 3.8086 7.6322 H 1 noname 0.0444 49 H11 -4.3695 0.3777 0.1699 H 1 noname 0.1061 50 H12 -2.5174 -2.8314 -2.6905 H 1 noname 0.0329 51 H13 -1.5266 -3.9122 -1.5012 H 1 noname 0.0329 52 H14 0.2857 5.3383 6.5828 H 1 noname 0.0488 53 H15 -3.8101 -4.3197 -0.4294 H 1 noname 0.0234 54 H16 -4.5092 -3.7266 -1.9550 H 1 noname 0.0234 55 H17 -3.4685 -5.1706 -1.9550 H 1 noname 0.0234 56 H18 3.0209 5.3643 7.9303 H 1 noname 0.0582 57 H19 2.5568 6.1346 6.2703 H 1 noname 0.0582 58 H20 0.5332 3.4667 8.7026 H 1 noname 0.0247 59 H21 1.2561 4.9701 9.3234 H 1 noname 0.0247 60 H22 -0.4195 4.9701 8.7228 H 1 noname 0.0247 61 H23 2.8418 -3.9029 1.1466 H 1 noname 0.0853 62 H24 0.2940 -5.9927 -1.7399 H 1 noname 0.0637 63 H25 2.0642 -7.7658 -2.0460 H 1 noname 0.0656 64 H26 3.2366 8.0798 9.0866 H 1 noname 0.0529 65 H27 3.8667 7.4429 7.5485 H 1 noname 0.0529 66 H28 2.7677 8.8431 7.5485 H 1 noname 0.0529 67 H29 4.1554 -8.6668 -0.7682 H 1 noname 0.1257 68 H30 5.3468 -7.3858 -0.7682 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 5 9 2 9 6 10 2 10 6 11 1 11 7 12 1 12 7 9 1 13 11 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 16 20 1 21 16 21 2 22 17 22 1 23 18 22 1 24 19 23 2 25 20 24 3 26 21 25 1 27 21 23 1 28 26 22 1 29 24 27 1 30 25 28 1 31 26 29 1 32 26 30 1 33 27 31 2 34 27 32 1 35 29 33 1 36 31 34 1 37 32 35 2 38 33 36 1 39 34 37 2 40 35 37 1 41 37 38 1 42 4 39 1 43 9 40 1 44 13 41 1 45 13 42 1 46 14 43 1 47 14 44 1 48 17 45 1 49 17 46 1 50 18 47 1 51 18 48 1 52 19 49 1 53 25 50 1 54 25 51 1 55 26 52 1 56 28 53 1 57 28 54 1 58 28 55 1 59 29 56 1 60 29 57 1 61 30 58 1 62 30 59 1 63 30 60 1 64 31 61 1 65 32 62 1 66 35 63 1 67 36 64 1 68 36 65 1 69 36 66 1 70 38 67 1 71 38 68 1 @SUBSTRUCTURE 1 noname 1