@MOLECULE 172276 66 70 1 SMALL USER_CHARGES @ATOM 1 F1 1.7187 -1.3292 8.6783 F 1 noname -0.1570 2 C1 1.8436 -0.1680 8.1050 C.2 1 noname 0.0637 3 C2 0.6973 0.6194 7.7648 C.2 1 noname 0.0393 4 C3 3.1266 0.3678 7.7922 C.2 1 noname 0.0195 5 C4 -0.6355 0.0454 7.9430 C.2 1 noname 0.0311 6 C5 0.7786 1.9286 7.1899 C.2 1 noname -0.0003 7 C6 3.2810 1.6582 7.1569 C.2 1 noname -0.0104 8 O1 -0.7473 -1.1357 8.3368 O.2 1 noname -0.2914 9 N1 -1.8602 0.8406 7.6645 N.3 1 noname -0.0632 10 C7 2.0636 2.3925 6.9008 C.2 1 noname -0.0350 11 C8 4.5610 2.2843 6.7807 C.2 1 noname -0.0052 12 C9 -2.9361 0.6785 8.6479 C.3 1 noname 0.0218 13 C10 -2.1718 1.6124 6.4178 C.3 1 noname 0.0190 14 C11 4.6942 3.5785 6.1062 C.2 1 noname 0.0144 15 C12 5.7775 1.5757 7.1105 C.2 1 noname -0.0206 16 C13 -3.4023 2.0840 9.0895 C.3 1 noname 0.0229 17 C14 -2.4569 3.0892 6.8473 C.3 1 noname 0.0119 18 C15 3.7172 4.3548 5.7282 C.1 1 noname -0.0194 19 C16 5.9625 4.1210 5.7967 C.2 1 noname 0.0216 20 C17 7.0204 2.1663 6.7749 C.2 1 noname -0.0093 21 N2 -2.7448 3.2323 8.3205 N.3 1 noname -0.2977 22 C18 -4.9477 2.1169 8.9855 C.3 1 noname -0.0362 23 C19 2.7011 4.9245 5.4590 C.1 1 noname -0.0287 24 N3 7.0537 3.3821 6.1504 N.2 1 noname -0.2584 25 C20 6.0984 5.4124 5.1293 C.3 1 noname 0.0440 26 C21 -3.2375 4.5950 8.6861 C.3 1 noname -0.0014 27 C22 -5.4272 3.5054 9.4796 C.3 1 noname -0.0505 28 C23 1.5580 5.5011 5.1900 C.2 1 noname -0.0258 29 C24 6.8905 6.3680 6.0239 C.3 1 noname -0.0597 30 C25 -4.7938 4.6981 8.7054 C.3 1 noname -0.0403 31 C26 0.4212 4.7679 4.7270 C.2 1 noname 0.0129 32 C27 1.5144 6.9181 5.3168 C.2 1 noname -0.0244 33 N4 -0.6893 5.5207 4.4162 N.2 1 noname -0.2633 34 C28 0.3554 7.6604 4.9847 C.2 1 noname -0.0315 35 C29 -0.7598 6.8994 4.5231 C.2 1 noname 0.0172 36 N5 -1.8940 7.5293 4.1875 N.3 1 noname -0.1209 37 H1 4.0083 -0.2215 8.0441 H 1 noname 0.0660 38 H2 -0.0970 2.5435 6.9821 H 1 noname 0.0631 39 H3 2.1196 3.3833 6.4499 H 1 noname 0.0629 40 H4 -3.7616 0.2023 8.1189 H 1 noname 0.0452 41 H5 -2.4867 0.1877 9.5112 H 1 noname 0.0452 42 H6 -1.2641 1.6073 5.8143 H 1 noname 0.0449 43 H7 -3.0953 1.1949 6.0166 H 1 noname 0.0449 44 H8 5.7577 0.6058 7.6073 H 1 noname 0.0645 45 H9 -3.0738 2.2589 10.1140 H 1 noname 0.0480 46 H10 -1.5360 3.6474 6.6787 H 1 noname 0.0444 47 H11 -3.3761 3.3894 6.3442 H 1 noname 0.0444 48 H12 7.9677 1.6767 7.0010 H 1 noname 0.0839 49 H13 -5.1996 2.0480 7.9273 H 1 noname 0.0283 50 H14 -5.3322 1.3762 9.6867 H 1 noname 0.0283 51 H15 6.6950 5.2270 4.2361 H 1 noname 0.0329 52 H16 5.0877 5.8099 5.0367 H 1 noname 0.0329 53 H17 -2.8983 4.7562 9.7093 H 1 noname 0.0430 54 H18 -2.8884 5.2487 7.8868 H 1 noname 0.0430 55 H19 -6.4954 3.5433 9.2663 H 1 noname 0.0267 56 H20 -5.0731 3.5931 10.5068 H 1 noname 0.0267 57 H21 6.6951 6.1323 7.0700 H 1 noname 0.0234 58 H22 7.9556 6.2582 5.8195 H 1 noname 0.0234 59 H23 6.5852 7.3942 5.8195 H 1 noname 0.0234 60 H24 -5.0365 5.5964 9.2731 H 1 noname 0.0279 61 H25 -5.1224 4.6019 7.6706 H 1 noname 0.0279 62 H26 0.4020 3.6837 4.6160 H 1 noname 0.0853 63 H27 2.3942 7.4502 5.6788 H 1 noname 0.0637 64 H28 0.3237 8.7459 5.0781 H 1 noname 0.0656 65 H29 -1.8967 8.5313 4.0610 H 1 noname 0.1257 66 H30 -2.7461 7.0020 4.0610 H 1 noname 0.1257 @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 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 16 12 1 17 13 17 1 18 14 18 1 19 14 19 1 20 15 20 2 21 16 21 1 22 16 22 1 23 17 21 1 24 18 23 3 25 19 24 2 26 19 25 1 27 20 24 1 28 21 26 1 29 22 27 1 30 23 28 1 31 25 29 1 32 26 30 1 33 27 30 1 34 28 31 2 35 28 32 1 36 31 33 1 37 32 34 2 38 33 35 2 39 34 35 1 40 35 36 1 41 4 37 1 42 6 38 1 43 10 39 1 44 12 40 1 45 12 41 1 46 13 42 1 47 13 43 1 48 15 44 1 49 16 45 1 50 17 46 1 51 17 47 1 52 20 48 1 53 22 49 1 54 22 50 1 55 25 51 1 56 25 52 1 57 26 53 1 58 26 54 1 59 27 55 1 60 27 56 1 61 29 57 1 62 29 58 1 63 29 59 1 64 30 60 1 65 30 61 1 66 31 62 1 67 32 63 1 68 34 64 1 69 36 65 1 70 36 66 1 @SUBSTRUCTURE 1 noname 1