@MOLECULE 178275 73 78 1 SMALL USER_CHARGES @ATOM 1 F1 -0.5388 2.3266 -7.5225 F 1 noname -0.1579 2 C1 0.6527 1.9116 -7.2052 C.2 1 noname 0.0542 3 C2 1.3918 1.0819 -8.1060 C.2 1 noname 0.0417 4 C3 1.2353 2.2805 -5.9534 C.2 1 noname 0.0296 5 N1 0.8937 0.8906 -9.3893 N.3 1 noname -0.1114 6 C4 2.6524 0.4870 -7.7035 C.2 1 noname -0.0111 7 C5 2.5393 1.7857 -5.6120 C.2 1 noname -0.0137 8 C6 1.7821 0.9556 -10.5079 C.2 1 noname 0.1219 9 C7 3.2230 0.8402 -6.4590 C.2 1 noname -0.0241 10 C8 3.1771 2.2302 -4.3944 C.2 1 noname 0.0739 11 O1 2.8932 1.5037 -10.3422 O.2 1 noname -0.2541 12 N2 1.4806 0.4349 -11.7997 N.3 1 noname -0.1232 13 N3 2.3760 2.3340 -3.2978 N.2 1 noname -0.2347 14 C9 4.5718 2.5453 -4.2040 C.2 1 noname 0.0430 15 C10 2.3950 0.3848 -12.8301 C.2 1 noname -0.0051 16 C11 2.7646 2.6854 -2.0479 C.2 1 noname 0.1041 17 C12 5.5461 2.5380 -5.3295 C.2 1 noname 0.0378 18 C13 5.0275 2.8733 -2.9007 C.2 1 noname 0.1076 19 C14 1.8211 0.0081 -14.0872 C.2 1 noname -0.0092 20 C15 3.8090 0.6815 -12.7079 C.2 1 noname -0.0127 21 N4 4.1057 2.9221 -1.8942 N.2 1 noname -0.2059 22 N5 1.8229 2.7771 -1.0528 N.3 1 noname -0.0527 23 O2 5.7055 1.5525 -6.0818 O.2 1 noname -0.2885 24 N6 6.3046 3.7877 -5.4811 N.3 1 noname -0.0628 25 O3 6.3511 3.0555 -2.5286 O.3 1 noname -0.2253 26 C16 2.6771 -0.0522 -15.2270 C.2 1 noname 0.0056 27 C17 4.6366 0.6097 -13.8669 C.2 1 noname 0.0012 28 C18 0.4949 3.3318 -1.3884 C.3 1 noname 0.0325 29 C19 2.1724 2.3449 0.2970 C.3 1 noname 0.0325 30 C20 7.4985 3.8902 -4.6161 C.3 1 noname 0.0351 31 C21 5.9241 4.8061 -6.3790 C.3 1 noname -0.0053 32 C22 7.1225 4.1145 -3.1323 C.3 1 noname 0.0843 33 N7 4.0105 0.2524 -15.0371 N.2 1 noname -0.2641 34 C23 2.1633 -0.4216 -16.5428 C.3 1 noname 0.0324 35 C24 -0.3309 3.7584 -0.1200 C.3 1 noname 0.0713 36 C25 1.1527 2.8470 1.3905 C.3 1 noname 0.0713 37 C26 8.3937 4.3496 -2.3140 C.3 1 noname -0.0342 38 C27 6.2189 5.3490 -3.1145 C.3 1 noname -0.0342 39 O4 0.5870 4.1054 0.9464 O.3 1 noname -0.3721 40 C28 -1.1026 2.5785 0.4986 C.3 1 noname -0.0229 41 C29 -0.1048 1.9609 1.5018 C.3 1 noname -0.0229 42 H1 0.6920 2.9309 -5.2679 H 1 noname 0.0660 43 H2 -0.0928 0.7082 -9.5064 H 1 noname 0.1386 44 H3 3.1734 -0.2289 -8.3392 H 1 noname 0.0640 45 H4 4.1705 0.3927 -6.1589 H 1 noname 0.0630 46 H5 0.5570 0.0774 -11.9981 H 1 noname 0.1385 47 H6 0.7602 -0.2267 -14.1742 H 1 noname 0.0658 48 H7 4.2479 0.9573 -11.7490 H 1 noname 0.0655 49 H8 5.7062 0.8198 -13.8586 H 1 noname 0.0839 50 H9 0.7061 4.2388 -1.9549 H 1 noname 0.0462 51 H10 -0.0411 2.5077 -1.8591 H 1 noname 0.0462 52 H11 2.1045 1.2575 0.2621 H 1 noname 0.0462 53 H12 3.1299 2.8250 0.4985 H 1 noname 0.0462 54 H13 7.9856 2.9171 -4.6791 H 1 noname 0.0465 55 H14 8.0229 4.7849 -4.9519 H 1 noname 0.0465 56 H15 5.5970 5.6816 -5.8180 H 1 noname 0.0399 57 H16 6.7743 5.0735 -7.0065 H 1 noname 0.0399 58 H17 5.1069 4.4506 -7.0065 H 1 noname 0.0399 59 H18 2.1300 -1.5078 -16.6280 H 1 noname 0.0295 60 H19 1.1591 -0.0165 -16.6676 H 1 noname 0.0295 61 H20 2.8172 -0.0165 -17.3150 H 1 noname 0.0295 62 H21 -0.9751 4.5932 -0.3961 H 1 noname 0.0616 63 H22 1.6861 2.9333 2.3371 H 1 noname 0.0616 64 H23 8.1551 4.3055 -1.2513 H 1 noname 0.0260 65 H24 9.1277 3.5804 -2.5538 H 1 noname 0.0260 66 H25 8.8039 5.3306 -2.5538 H 1 noname 0.0260 67 H26 6.0113 5.6325 -2.0827 H 1 noname 0.0260 68 H27 6.7189 6.1726 -3.6241 H 1 noname 0.0260 69 H28 5.2826 5.1213 -3.6241 H 1 noname 0.0260 70 H29 -1.9395 2.9867 1.0652 H 1 noname 0.0294 71 H30 -1.2829 1.8472 -0.2893 H 1 noname 0.0294 72 H31 0.1561 0.9652 1.1432 H 1 noname 0.0294 73 H32 -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 10 1 10 7 9 1 11 8 11 2 12 8 12 1 13 10 13 2 14 10 14 1 15 12 15 1 16 13 16 1 17 14 17 1 18 14 18 2 19 15 19 2 20 15 20 1 21 16 21 2 22 16 22 1 23 17 23 2 24 17 24 1 25 18 25 1 26 18 21 1 27 19 26 1 28 20 27 2 29 22 28 1 30 22 29 1 31 24 30 1 32 24 31 1 33 25 32 1 34 26 33 2 35 26 34 1 36 27 33 1 37 28 35 1 38 29 36 1 39 30 32 1 40 32 37 1 41 32 38 1 42 35 39 1 43 35 40 1 44 36 41 1 45 36 39 1 46 40 41 1 47 4 42 1 48 5 43 1 49 6 44 1 50 9 45 1 51 12 46 1 52 19 47 1 53 20 48 1 54 27 49 1 55 28 50 1 56 28 51 1 57 29 52 1 58 29 53 1 59 30 54 1 60 30 55 1 61 31 56 1 62 31 57 1 63 31 58 1 64 34 59 1 65 34 60 1 66 34 61 1 67 35 62 1 68 36 63 1 69 37 64 1 70 37 65 1 71 37 66 1 72 38 67 1 73 38 68 1 74 38 69 1 75 40 70 1 76 40 71 1 77 41 72 1 78 41 73 1 @SUBSTRUCTURE 1 noname 1