@MOLECULE 178300 70 75 1 SMALL USER_CHARGES @ATOM 1 F1 0.5544 -0.2714 -14.1869 F 1 noname -0.1506 2 C1 1.8211 0.0081 -14.0872 C.2 1 noname 0.0779 3 C2 2.3950 0.3848 -12.8301 C.2 1 noname 0.0477 4 C3 2.6771 -0.0522 -15.2270 C.2 1 noname 0.0552 5 N1 1.4806 0.4349 -11.7997 N.3 1 noname -0.1104 6 C4 3.8090 0.6815 -12.7079 C.2 1 noname 0.0130 7 N2 4.0105 0.2524 -15.0371 N.2 1 noname -0.2421 8 C5 1.7821 0.9556 -10.5079 C.2 1 noname 0.1219 9 C6 4.6366 0.6097 -13.8669 C.2 1 noname -0.0010 10 O1 2.8932 1.5037 -10.3422 O.2 1 noname -0.2542 11 N3 0.8937 0.8906 -9.3893 N.3 1 noname -0.1241 12 C7 1.3918 1.0819 -8.1060 C.2 1 noname -0.0064 13 C8 0.6527 1.9116 -7.2052 C.2 1 noname -0.0248 14 C9 2.6524 0.4870 -7.7035 C.2 1 noname -0.0248 15 C10 1.2353 2.2805 -5.9534 C.2 1 noname -0.0200 16 C11 3.2230 0.8402 -6.4590 C.2 1 noname -0.0200 17 C12 2.5393 1.7857 -5.6120 C.2 1 noname -0.0274 18 C13 3.1771 2.2302 -4.3944 C.2 1 noname 0.0737 19 N4 2.3760 2.3340 -3.2978 N.2 1 noname -0.2357 20 C14 4.5718 2.5453 -4.2040 C.2 1 noname 0.0420 21 C15 2.7646 2.6854 -2.0479 C.2 1 noname 0.1039 22 C16 5.5461 2.5380 -5.3295 C.2 1 noname 0.0377 23 C17 5.0275 2.8733 -2.9007 C.2 1 noname 0.1075 24 N5 4.1057 2.9221 -1.8942 N.2 1 noname -0.2069 25 N6 1.8229 2.7771 -1.0528 N.3 1 noname -0.0527 26 O2 5.7055 1.5525 -6.0818 O.2 1 noname -0.2885 27 N7 6.3046 3.7877 -5.4811 N.3 1 noname -0.0628 28 O3 6.3511 3.0555 -2.5286 O.3 1 noname -0.2253 29 C18 0.4949 3.3318 -1.3884 C.3 1 noname 0.0325 30 C19 2.1724 2.3449 0.2970 C.3 1 noname 0.0325 31 C20 7.4985 3.8902 -4.6161 C.3 1 noname 0.0351 32 C21 5.9241 4.8061 -6.3790 C.3 1 noname -0.0053 33 C22 7.1225 4.1145 -3.1323 C.3 1 noname 0.0843 34 C23 -0.3309 3.7584 -0.1200 C.3 1 noname 0.0713 35 C24 1.1527 2.8470 1.3905 C.3 1 noname 0.0713 36 C25 8.3937 4.3496 -2.3140 C.3 1 noname -0.0342 37 C26 6.2189 5.3490 -3.1145 C.3 1 noname -0.0342 38 O4 0.5870 4.1054 0.9464 O.3 1 noname -0.3721 39 C27 -1.1026 2.5785 0.4986 C.3 1 noname -0.0229 40 C28 -0.1048 1.9609 1.5018 C.3 1 noname -0.0229 41 H1 2.3204 -0.3249 -16.2203 H 1 noname 0.0871 42 H2 0.5570 0.0774 -11.9981 H 1 noname 0.1386 43 H3 4.2479 0.9573 -11.7490 H 1 noname 0.0656 44 H4 5.7062 0.8198 -13.8586 H 1 noname 0.0839 45 H5 -0.0928 0.7082 -9.5064 H 1 noname 0.1385 46 H6 -0.3456 2.2597 -7.4704 H 1 noname 0.0639 47 H7 3.1734 -0.2289 -8.3392 H 1 noname 0.0639 48 H8 0.6920 2.9309 -5.2679 H 1 noname 0.0630 49 H9 4.1705 0.3927 -6.1589 H 1 noname 0.0630 50 H10 0.7061 4.2388 -1.9549 H 1 noname 0.0462 51 H11 -0.0411 2.5077 -1.8591 H 1 noname 0.0462 52 H12 2.1045 1.2575 0.2621 H 1 noname 0.0462 53 H13 3.1299 2.8250 0.4985 H 1 noname 0.0462 54 H14 7.9856 2.9171 -4.6791 H 1 noname 0.0465 55 H15 8.0229 4.7849 -4.9519 H 1 noname 0.0465 56 H16 5.5970 5.6816 -5.8180 H 1 noname 0.0399 57 H17 6.7743 5.0735 -7.0065 H 1 noname 0.0399 58 H18 5.1069 4.4506 -7.0065 H 1 noname 0.0399 59 H19 -0.9751 4.5932 -0.3961 H 1 noname 0.0616 60 H20 1.6861 2.9333 2.3371 H 1 noname 0.0616 61 H21 8.1551 4.3055 -1.2513 H 1 noname 0.0260 62 H22 9.1277 3.5804 -2.5538 H 1 noname 0.0260 63 H23 8.8039 5.3306 -2.5538 H 1 noname 0.0260 64 H24 6.0113 5.6325 -2.0827 H 1 noname 0.0260 65 H25 6.7189 6.1726 -3.6241 H 1 noname 0.0260 66 H26 5.2826 5.1213 -3.6241 H 1 noname 0.0260 67 H27 -1.9395 2.9867 1.0652 H 1 noname 0.0294 68 H28 -1.2829 1.8472 -0.2893 H 1 noname 0.0294 69 H29 0.1561 0.9652 1.1432 H 1 noname 0.0294 70 H30 -0.5156 2.0892 2.5033 H 1 noname 0.0294 @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 6 9 2 9 7 9 1 10 8 10 2 11 8 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 2 18 16 17 1 19 17 18 1 20 18 19 2 21 18 20 1 22 19 21 1 23 20 22 1 24 20 23 2 25 21 24 2 26 21 25 1 27 22 26 2 28 22 27 1 29 23 28 1 30 23 24 1 31 25 29 1 32 25 30 1 33 27 31 1 34 27 32 1 35 28 33 1 36 29 34 1 37 30 35 1 38 31 33 1 39 33 36 1 40 33 37 1 41 34 38 1 42 34 39 1 43 35 40 1 44 35 38 1 45 39 40 1 46 4 41 1 47 5 42 1 48 6 43 1 49 9 44 1 50 11 45 1 51 13 46 1 52 14 47 1 53 15 48 1 54 16 49 1 55 29 50 1 56 29 51 1 57 30 52 1 58 30 53 1 59 31 54 1 60 31 55 1 61 32 56 1 62 32 57 1 63 32 58 1 64 34 59 1 65 35 60 1 66 36 61 1 67 36 62 1 68 36 63 1 69 37 64 1 70 37 65 1 71 37 66 1 72 39 67 1 73 39 68 1 74 40 69 1 75 40 70 1 @SUBSTRUCTURE 1 noname 1