@MOLECULE 174555 67 71 1 SMALL USER_CHARGES @ATOM 1 F1 6.1832 3.3960 2.6814 F 1 noname -0.1625 2 C1 4.9642 2.9419 2.7011 C.2 1 noname 0.0406 3 C2 4.1672 3.0856 1.5219 C.2 1 noname 0.0125 4 C3 4.4894 2.3247 3.9004 C.2 1 noname 0.0025 5 C4 2.8297 2.5934 1.5525 C.2 1 noname -0.0078 6 C5 4.7078 3.7179 0.3220 C.3 1 noname 0.0310 7 C6 3.1526 1.8333 3.9104 C.2 1 noname -0.0158 8 C7 2.3033 1.9687 2.7442 C.2 1 noname -0.0301 9 N1 5.8300 2.9917 -0.1269 N.3 1 noname -0.0426 10 C8 0.9421 1.5359 2.7317 C.2 1 noname 0.0302 11 C9 6.4924 3.3910 -1.2211 C.2 1 noname 0.0907 12 N2 0.3426 1.1619 1.5438 N.2 1 noname -0.2035 13 C10 0.1493 1.5368 3.9273 C.2 1 noname -0.0094 14 O1 7.4873 2.7473 -1.6191 O.2 1 noname -0.2598 15 C11 6.0523 4.5780 -1.9484 C.3 1 noname 0.4653 16 C12 -0.9625 0.8004 1.4252 C.2 1 noname 0.0514 17 C13 -1.1871 1.1495 3.8641 C.2 1 noname -0.0134 18 F2 7.0622 5.5051 -1.9640 F 1 noname -0.1622 19 F3 5.7297 4.2320 -3.2353 F 1 noname -0.1622 20 F4 4.9516 5.1115 -1.3291 F 1 noname -0.1622 21 N3 -1.5335 0.5099 0.2149 N.2 1 noname -0.2299 22 C14 -1.7417 0.7742 2.6126 C.2 1 noname -0.0109 23 C15 -2.8541 0.1595 0.0988 C.2 1 noname 0.0954 24 C16 -3.0840 0.3969 2.4504 C.2 1 noname 0.0567 25 N4 -3.5698 0.1067 1.2355 N.2 1 noname -0.2366 26 N5 -3.5654 -0.1145 -1.0403 N.3 1 noname -0.0528 27 N6 -3.9923 0.4146 3.4013 N.3 1 noname -0.0852 28 C17 -3.4241 0.7527 -2.1967 C.3 1 noname 0.0380 29 C18 -4.5884 -1.1607 -1.0100 C.3 1 noname 0.0299 30 C19 -4.2167 -0.7439 4.2112 C.3 1 noname 0.0365 31 C20 -4.8299 1.5672 3.3898 C.3 1 noname 0.0284 32 C21 -4.8064 1.1480 -2.8127 C.3 1 noname 0.0625 33 C22 -2.5901 0.1043 -3.3136 C.3 1 noname -0.0468 34 C23 -5.9821 -0.5686 -1.3765 C.3 1 noname 0.0600 35 C24 -5.7304 -0.8925 4.6070 C.3 1 noname 0.0625 36 C25 -3.3647 -0.6529 5.4788 C.3 1 noname -0.0469 37 C26 -6.2830 1.0683 3.0854 C.3 1 noname 0.0599 38 O2 -5.9662 0.7437 -2.0217 O.3 1 noname -0.3783 39 O3 -6.6896 -0.1845 3.7460 O.3 1 noname -0.3783 40 H1 5.1268 2.2316 4.7797 H 1 noname 0.0653 41 H2 2.2083 2.6949 0.6628 H 1 noname 0.0634 42 H3 3.9548 3.6277 -0.4609 H 1 noname 0.0484 43 H4 5.0784 4.7013 0.6112 H 1 noname 0.0484 44 H5 2.7782 1.3519 4.8138 H 1 noname 0.0630 45 H6 6.1673 2.1658 0.3466 H 1 noname 0.1316 46 H7 0.5650 1.8338 4.8902 H 1 noname 0.0645 47 H8 -1.7861 1.1402 4.7746 H 1 noname 0.0632 48 H9 -2.9008 1.6029 -1.7592 H 1 noname 0.0493 49 H10 -4.3099 -1.8623 -1.7963 H 1 noname 0.0459 50 H11 -4.6327 -1.4938 0.0269 H 1 noname 0.0459 51 H12 -3.8903 -1.5658 3.5740 H 1 noname 0.0492 52 H13 -4.7998 1.9657 4.4039 H 1 noname 0.0459 53 H14 -4.4846 2.1763 2.5544 H 1 noname 0.0459 54 H15 -4.8517 2.2370 -2.8195 H 1 noname 0.0582 55 H16 -4.9096 0.5924 -3.7448 H 1 noname 0.0582 56 H17 -2.6523 -0.9808 -3.2302 H 1 noname 0.0247 57 H18 -2.9764 0.4169 -4.2837 H 1 noname 0.0247 58 H19 -1.5502 0.4169 -3.2187 H 1 noname 0.0247 59 H20 -6.4145 -1.2293 -2.1280 H 1 noname 0.0580 60 H21 -6.5056 -0.3965 -0.4361 H 1 noname 0.0580 61 H22 -5.9861 -1.9443 4.4793 H 1 noname 0.0582 62 H23 -5.8480 -0.4174 5.5809 H 1 noname 0.0582 63 H24 -3.1283 -1.6571 5.8305 H 1 noname 0.0247 64 H25 -2.4408 -0.1183 5.2579 H 1 noname 0.0247 65 H26 -3.9181 -0.1183 6.2509 H 1 noname 0.0247 66 H27 -6.9608 1.8169 3.4955 H 1 noname 0.0580 67 H28 -6.3132 0.8298 2.0222 H 1 noname 0.0580 @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 6 9 1 9 7 8 1 10 8 10 1 11 9 11 1 12 10 12 2 13 10 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 2 18 15 18 1 19 15 19 1 20 15 20 1 21 16 21 2 22 16 22 1 23 17 22 1 24 21 23 1 25 22 24 2 26 23 25 2 27 23 26 1 28 24 27 1 29 24 25 1 30 28 26 1 31 26 29 1 32 30 27 1 33 27 31 1 34 28 32 1 35 28 33 1 36 29 34 1 37 30 35 1 38 30 36 1 39 31 37 1 40 32 38 1 41 34 38 1 42 35 39 1 43 37 39 1 44 4 40 1 45 5 41 1 46 6 42 1 47 6 43 1 48 7 44 1 49 9 45 1 50 13 46 1 51 17 47 1 52 28 48 1 53 29 49 1 54 29 50 1 55 30 51 1 56 31 52 1 57 31 53 1 58 32 54 1 59 32 55 1 60 33 56 1 61 33 57 1 62 33 58 1 63 34 59 1 64 34 60 1 65 35 61 1 66 35 62 1 67 36 63 1 68 36 64 1 69 36 65 1 70 37 66 1 71 37 67 1 @SUBSTRUCTURE 1 noname 1