@MOLECULE 174440 67 71 1 SMALL USER_CHARGES @ATOM 1 F1 9.4323 4.2537 2.3516 F 1 noname -0.1696 2 C1 8.6680 3.1807 1.9718 C.3 1 noname 0.4012 3 F2 9.3624 2.4233 1.0642 F 1 noname -0.1696 4 F3 8.3721 2.4181 3.0721 F 1 noname -0.1696 5 C2 7.3703 3.6795 1.3331 C.3 1 noname 0.0991 6 N1 6.5842 2.5760 0.9425 N.3 1 noname -0.0716 7 C3 5.3954 2.7741 0.3567 C.2 1 noname 0.0140 8 O1 4.7248 3.7924 0.6321 O.2 1 noname -0.2958 9 C4 4.9080 1.8471 -0.5572 C.2 1 noname -0.0027 10 C5 4.0550 2.2495 -1.6261 C.2 1 noname 0.0084 11 C6 5.2476 0.4614 -0.4527 C.2 1 noname -0.0088 12 C7 3.5534 1.2790 -2.5718 C.2 1 noname -0.0144 13 C8 4.7818 -0.5334 -1.3681 C.2 1 noname -0.0377 14 C9 2.6659 1.7329 -3.5947 C.2 1 noname 0.0304 15 C10 3.9356 -0.1118 -2.4333 C.2 1 noname -0.0175 16 N2 2.7430 3.0341 -4.0547 N.2 1 noname -0.2025 17 C11 1.6403 0.8803 -4.1232 C.2 1 noname -0.0085 18 C12 1.8999 3.5720 -4.9754 C.2 1 noname 0.0516 19 C13 0.7669 1.3756 -5.0884 C.2 1 noname -0.0132 20 N3 1.9662 4.8885 -5.3464 N.2 1 noname -0.2299 21 C14 0.9012 2.7211 -5.5200 C.2 1 noname -0.0101 22 C15 1.1044 5.4300 -6.2652 C.2 1 noname 0.0954 23 C16 0.0497 3.3118 -6.4668 C.2 1 noname 0.0568 24 N4 0.1865 4.6038 -6.7962 N.2 1 noname -0.2366 25 N5 1.0261 6.7283 -6.6976 N.3 1 noname -0.0528 26 N6 -0.9994 2.7291 -7.0045 N.3 1 noname -0.0852 27 C17 1.0853 7.8086 -5.7288 C.3 1 noname 0.0380 28 C18 0.6999 6.9966 -8.0988 C.3 1 noname 0.0299 29 C19 -0.8725 1.9881 -8.2224 C.3 1 noname 0.0365 30 C20 -2.2400 3.0819 -6.3989 C.3 1 noname 0.0284 31 C21 -0.0324 8.8771 -5.9647 C.3 1 noname 0.0625 32 C22 2.4365 8.5414 -5.7542 C.3 1 noname -0.0468 33 C23 -0.6033 7.8444 -8.2006 C.3 1 noname 0.0600 34 C24 -2.1535 2.1245 -9.1225 C.3 1 noname 0.0625 35 C25 -0.6315 0.5123 -7.8986 C.3 1 noname -0.0469 36 C26 -3.0762 3.8379 -7.4861 C.3 1 noname 0.0599 37 O2 -1.0275 8.5094 -6.9690 O.3 1 noname -0.3783 38 O3 -3.0030 3.2944 -8.8537 O.3 1 noname -0.3783 39 H1 6.7887 4.1909 2.1001 H 1 noname 0.0527 40 H2 7.6238 4.1953 0.4069 H 1 noname 0.0527 41 H3 6.8797 1.6209 1.0858 H 1 noname 0.1316 42 H4 3.7858 3.3015 -1.7206 H 1 noname 0.0637 43 H5 5.8945 0.1475 0.3666 H 1 noname 0.0630 44 H6 5.0631 -1.5807 -1.2574 H 1 noname 0.0623 45 H7 3.5792 -0.8563 -3.1452 H 1 noname 0.0629 46 H8 1.5239 -0.1507 -3.7892 H 1 noname 0.0645 47 H9 -0.0054 0.7242 -5.4973 H 1 noname 0.0632 48 H10 0.9529 7.2614 -4.7954 H 1 noname 0.0493 49 H11 1.5210 7.6056 -8.4769 H 1 noname 0.0459 50 H12 0.4956 6.0217 -8.5415 H 1 noname 0.0459 51 H13 -0.0012 2.4348 -8.7013 H 1 noname 0.0492 52 H14 -2.7351 2.1390 -6.1665 H 1 noname 0.0459 53 H15 -1.9915 3.7787 -5.5984 H 1 noname 0.0459 54 H16 -0.6008 8.9525 -5.0377 H 1 noname 0.0582 55 H17 0.4544 9.7601 -6.3789 H 1 noname 0.0582 56 H18 2.7708 8.7227 -4.7327 H 1 noname 0.0247 57 H19 3.1727 7.9283 -6.2739 H 1 noname 0.0247 58 H20 2.3241 9.4929 -6.2739 H 1 noname 0.0247 59 H21 -0.3898 8.6647 -8.8858 H 1 noname 0.0580 60 H22 -1.4129 7.1481 -8.4194 H 1 noname 0.0580 61 H23 -1.8043 2.2798 -10.1434 H 1 noname 0.0582 62 H24 -2.7931 1.2735 -8.8888 H 1 noname 0.0582 63 H25 -0.6093 0.3764 -6.8173 H 1 noname 0.0247 64 H26 -1.4351 -0.0889 -8.3239 H 1 noname 0.0247 65 H27 0.3216 0.1979 -8.3239 H 1 noname 0.0247 66 H28 -4.1240 3.7204 -7.2094 H 1 noname 0.0580 67 H29 -2.6440 4.8347 -7.5730 H 1 noname 0.0580 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 1 6 6 7 1 7 7 8 2 8 7 9 1 9 9 10 2 10 9 11 1 11 10 12 1 12 11 13 2 13 12 14 1 14 12 15 2 15 13 15 1 16 14 16 2 17 14 17 1 18 16 18 1 19 17 19 2 20 18 20 2 21 18 21 1 22 19 21 1 23 20 22 1 24 21 23 2 25 22 24 2 26 22 25 1 27 23 26 1 28 23 24 1 29 27 25 1 30 25 28 1 31 29 26 1 32 26 30 1 33 27 31 1 34 27 32 1 35 28 33 1 36 29 34 1 37 29 35 1 38 30 36 1 39 31 37 1 40 33 37 1 41 34 38 1 42 36 38 1 43 5 39 1 44 5 40 1 45 6 41 1 46 10 42 1 47 11 43 1 48 13 44 1 49 15 45 1 50 17 46 1 51 19 47 1 52 27 48 1 53 28 49 1 54 28 50 1 55 29 51 1 56 30 52 1 57 30 53 1 58 31 54 1 59 31 55 1 60 32 56 1 61 32 57 1 62 32 58 1 63 33 59 1 64 33 60 1 65 34 61 1 66 34 62 1 67 35 63 1 68 35 64 1 69 35 65 1 70 36 66 1 71 36 67 1 @SUBSTRUCTURE 1 noname 1