@MOLECULE 178431 81 85 1 SMALL USER_CHARGES @ATOM 1 F1 10.6368 -9.6218 -0.1787 F 1 noname -0.1785 2 C1 10.4610 -8.9584 -1.3655 C.3 1 noname 0.3496 3 F2 11.3283 -9.4592 -2.3018 F 1 noname -0.1785 4 O1 10.7161 -7.5744 -1.1765 O.3 1 noname -0.2315 5 C2 10.5430 -6.9212 -2.3452 C.2 1 noname 0.0114 6 C3 11.6135 -6.7616 -3.2174 C.2 1 noname 0.0014 7 C4 9.2943 -6.4081 -2.6763 C.2 1 noname -0.0239 8 C5 11.4352 -6.0891 -4.4207 C.2 1 noname -0.0100 9 C6 9.1161 -5.7356 -3.8797 C.2 1 noname -0.0424 10 N1 12.4672 -5.9353 -5.2615 N.3 1 noname -0.1241 11 C7 10.1865 -5.5760 -4.7519 C.2 1 noname -0.0416 12 C8 12.2954 -5.2869 -6.4216 C.2 1 noname 0.1202 13 O2 11.1725 -4.8255 -6.7194 O.2 1 noname -0.2544 14 N2 13.3274 -5.1331 -7.2624 N.3 1 noname -0.1242 15 C9 13.1556 -4.4847 -8.4224 C.2 1 noname -0.0064 16 C10 12.1687 -3.4515 -8.4925 C.2 1 noname -0.0248 17 C11 13.9655 -4.8527 -9.5412 C.2 1 noname -0.0248 18 C12 11.9703 -2.7959 -9.7506 C.2 1 noname -0.0200 19 C13 13.7528 -4.1816 -10.7779 C.2 1 noname -0.0200 20 C14 12.7345 -3.1899 -10.9179 C.2 1 noname -0.0274 21 C15 12.4704 -2.6341 -12.2237 C.2 1 noname 0.0739 22 N3 12.0412 -1.3685 -12.2084 N.2 1 noname -0.2354 23 C16 12.5666 -3.2235 -13.5202 C.2 1 noname 0.0422 24 C17 11.7372 -0.6057 -13.2767 C.2 1 noname 0.1042 25 C18 12.9752 -4.6275 -13.7171 C.2 1 noname 0.0389 26 C19 12.1764 -2.4596 -14.6620 C.2 1 noname 0.1076 27 N4 11.8071 -1.1582 -14.5100 N.2 1 noname -0.2067 28 N5 11.3802 0.6615 -13.0174 N.3 1 noname -0.0512 29 O3 14.1386 -5.0631 -13.5782 O.2 1 noname -0.2882 30 N6 11.8077 -5.4394 -14.1019 N.3 1 noname -0.0590 31 O4 12.1072 -2.9811 -15.9460 O.3 1 noname -0.2253 32 C20 10.1181 1.1579 -13.4927 C.3 1 noname 0.0380 33 C21 12.1938 1.4168 -12.0979 C.3 1 noname 0.0299 34 C22 11.5199 -5.3659 -15.5512 C.3 1 noname 0.0355 35 C23 11.0489 -6.2018 -13.1903 C.3 1 noname 0.0297 36 C24 11.0584 -3.9756 -16.0626 C.3 1 noname 0.0843 37 C25 9.4555 2.1707 -12.4719 C.3 1 noname 0.0625 38 C26 9.1674 -0.0159 -13.7362 C.3 1 noname -0.0468 39 C27 11.3058 1.6827 -10.8328 C.3 1 noname 0.0600 40 C28 9.9112 -5.3448 -12.6316 C.3 1 noname 0.0595 41 C29 10.6231 -4.0888 -17.5250 C.3 1 noname -0.0342 42 C30 9.9132 -3.5242 -15.1539 C.3 1 noname -0.0342 43 O5 9.9203 2.0881 -11.0899 O.3 1 noname -0.3783 44 O6 9.1471 -6.1126 -11.7135 O.3 1 noname -0.3832 45 C31 8.0912 -5.3172 -11.1951 C.3 1 noname 0.0356 46 H1 9.4416 -9.1311 -1.7108 H 1 noname 0.1388 47 H2 12.5927 -7.1639 -2.9577 H 1 noname 0.0667 48 H3 8.4548 -6.5332 -1.9924 H 1 noname 0.0650 49 H4 8.1369 -5.3333 -4.1393 H 1 noname 0.0624 50 H5 13.3746 -6.3080 -5.0209 H 1 noname 0.1385 51 H6 10.0468 -5.0486 -5.6955 H 1 noname 0.0639 52 H7 14.2347 -5.5059 -7.0218 H 1 noname 0.1385 53 H8 11.5861 -3.1724 -7.6146 H 1 noname 0.0639 54 H9 14.7277 -5.6270 -9.4532 H 1 noname 0.0639 55 H10 11.2350 -1.9943 -9.8200 H 1 noname 0.0630 56 H11 14.3808 -4.4315 -11.6330 H 1 noname 0.0630 57 H12 10.3807 1.6495 -14.4294 H 1 noname 0.0493 58 H13 13.0175 0.7608 -11.8161 H 1 noname 0.0459 59 H14 12.3983 2.3683 -12.5887 H 1 noname 0.0459 60 H15 12.4766 -5.5702 -16.0320 H 1 noname 0.0465 61 H16 10.6797 -6.0443 -15.6993 H 1 noname 0.0465 62 H17 10.6101 -7.0056 -13.7815 H 1 noname 0.0459 63 H18 11.7307 -6.4363 -12.3727 H 1 noname 0.0459 64 H19 9.7494 3.1731 -12.7832 H 1 noname 0.0582 65 H20 8.3996 1.9086 -12.4047 H 1 noname 0.0582 66 H21 8.8387 -0.4217 -12.7795 H 1 noname 0.0247 67 H22 8.3015 0.3291 -14.3013 H 1 noname 0.0247 68 H23 9.6847 -0.7912 -14.3013 H 1 noname 0.0247 69 H24 11.2088 0.7297 -10.3128 H 1 noname 0.0580 70 H25 11.7403 2.5412 -10.3206 H 1 noname 0.0580 71 H26 10.3521 -4.5409 -12.0422 H 1 noname 0.0579 72 H27 9.2316 -5.1103 -13.4509 H 1 noname 0.0579 73 H28 10.5415 -5.1406 -17.7994 H 1 noname 0.0260 74 H29 9.6559 -3.6033 -17.6548 H 1 noname 0.0260 75 H30 11.3619 -3.6033 -18.1626 H 1 noname 0.0260 76 H31 10.2091 -3.6409 -14.1113 H 1 noname 0.0260 77 H32 9.6837 -2.4771 -15.3515 H 1 noname 0.0260 78 H33 9.0310 -4.1331 -15.3515 H 1 noname 0.0260 79 H34 8.1207 -5.3394 -10.1057 H 1 noname 0.0529 80 H35 8.2067 -4.2899 -11.5408 H 1 noname 0.0529 81 H36 7.1357 -5.7116 -11.5408 H 1 noname 0.0529 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 7 9 2 9 8 10 1 10 8 11 2 11 9 11 1 12 10 12 1 13 12 13 2 14 12 14 1 15 14 15 1 16 15 16 2 17 15 17 1 18 16 18 1 19 17 19 2 20 18 20 2 21 19 20 1 22 20 21 1 23 21 22 2 24 21 23 1 25 22 24 1 26 23 25 1 27 23 26 2 28 24 27 2 29 24 28 1 30 25 29 2 31 25 30 1 32 26 31 1 33 26 27 1 34 32 28 1 35 28 33 1 36 30 34 1 37 30 35 1 38 31 36 1 39 32 37 1 40 32 38 1 41 33 39 1 42 34 36 1 43 35 40 1 44 36 41 1 45 36 42 1 46 37 43 1 47 39 43 1 48 40 44 1 49 44 45 1 50 2 46 1 51 6 47 1 52 7 48 1 53 9 49 1 54 10 50 1 55 11 51 1 56 14 52 1 57 16 53 1 58 17 54 1 59 18 55 1 60 19 56 1 61 32 57 1 62 33 58 1 63 33 59 1 64 34 60 1 65 34 61 1 66 35 62 1 67 35 63 1 68 37 64 1 69 37 65 1 70 38 66 1 71 38 67 1 72 38 68 1 73 39 69 1 74 39 70 1 75 40 71 1 76 40 72 1 77 41 73 1 78 41 74 1 79 41 75 1 80 42 76 1 81 42 77 1 82 42 78 1 83 45 79 1 84 45 80 1 85 45 81 1 @SUBSTRUCTURE 1 noname 1