@MOLECULE 178239 77 81 1 SMALL USER_CHARGES @ATOM 1 F1 -0.2772 2.4323 -7.7062 F 1 noname -0.1580 2 C1 0.9031 2.0330 -7.3321 C.2 1 noname 0.0539 3 C2 1.6462 1.1943 -8.1547 C.2 1 noname 0.0417 4 C3 1.4212 2.4450 -6.1098 C.2 1 noname 0.0296 5 N1 1.1468 0.7971 -9.3330 N.3 1 noname -0.1226 6 C4 2.9073 0.7677 -7.7550 C.2 1 noname -0.0114 7 C5 2.6823 2.0184 -5.7101 C.2 1 noname -0.0140 8 C6 1.9716 0.5331 -10.3555 C.2 1 noname 0.0406 9 C7 3.4253 1.1797 -6.5327 C.2 1 noname -0.0241 10 C8 3.2003 2.4304 -4.4878 C.2 1 noname 0.0740 11 O1 1.5057 0.1625 -11.4547 O.2 1 noname -0.2743 12 N2 3.2958 0.6662 -10.1997 N.3 1 noname -0.0564 13 N3 2.3934 2.7056 -3.4332 N.2 1 noname -0.2347 14 C9 4.5742 2.5793 -4.2913 C.2 1 noname 0.0430 15 C10 4.1638 0.3884 -11.2756 C.3 1 noname 0.0324 16 C11 2.8361 3.1158 -2.2065 C.2 1 noname 0.1041 17 C12 5.4073 2.2909 -5.4693 C.2 1 noname 0.0384 18 C13 5.0834 2.9507 -3.0233 C.2 1 noname 0.1077 19 C14 5.6111 0.6175 -10.8356 C.3 1 noname 0.0722 20 N4 4.1897 3.2037 -2.0121 N.2 1 noname -0.2059 21 N5 1.8917 3.4348 -1.2333 N.3 1 noname -0.0527 22 O2 5.3605 1.2244 -6.1196 O.2 1 noname -0.2883 23 N6 6.3014 3.4138 -5.7856 N.3 1 noname -0.0608 24 O3 6.4430 2.9998 -2.6968 O.3 1 noname -0.2253 25 O4 6.4852 0.3377 -11.9192 O.3 1 noname -0.3890 26 C15 5.7876 2.0738 -10.4010 C.3 1 noname -0.0351 27 C16 5.9402 -0.3082 -9.6628 C.3 1 noname -0.0351 28 C17 0.6586 4.1063 -1.6663 C.3 1 noname 0.0325 29 C18 2.1251 3.0559 0.1685 C.3 1 noname 0.0325 30 C19 7.5339 3.1450 -5.0428 C.3 1 noname 0.0353 31 C20 6.0301 4.5140 -6.6246 C.3 1 noname 0.0034 32 C21 7.4095 3.6531 -3.5717 C.3 1 noname 0.0843 33 C22 -0.1228 4.7925 -0.4826 C.3 1 noname 0.0713 34 C23 1.1967 3.8601 1.1646 C.3 1 noname 0.0713 35 C24 5.4116 5.6443 -5.7994 C.3 1 noname -0.0519 36 C25 8.7885 3.6389 -2.9090 C.3 1 noname -0.0342 37 C26 6.9010 5.0902 -3.7023 C.3 1 noname -0.0342 38 O5 0.8287 5.1233 0.5558 O.3 1 noname -0.3721 39 C27 -1.0712 3.8329 0.2589 C.3 1 noname -0.0229 40 C28 -0.1898 3.2175 1.3667 C.3 1 noname -0.0229 41 H1 0.8385 3.1026 -5.4648 H 1 noname 0.0660 42 H2 0.1487 0.6967 -9.4504 H 1 noname 0.1386 43 H3 3.4900 0.1101 -8.4000 H 1 noname 0.0640 44 H4 4.4142 0.8452 -6.2193 H 1 noname 0.0630 45 H5 3.6307 0.9678 -9.2958 H 1 noname 0.1324 46 H6 4.0357 -0.6741 -11.4826 H 1 noname 0.0463 47 H7 3.9204 1.1258 -12.0405 H 1 noname 0.0463 48 H8 6.5702 -0.6127 -12.0246 H 1 noname 0.2108 49 H9 5.7943 2.1299 -9.3125 H 1 noname 0.0260 50 H10 6.7305 2.4575 -10.7905 H 1 noname 0.0260 51 H11 4.9635 2.6716 -10.7905 H 1 noname 0.0260 52 H12 5.8504 -1.3463 -9.9829 H 1 noname 0.0260 53 H13 6.9592 -0.1189 -9.3253 H 1 noname 0.0260 54 H14 5.2455 -0.1189 -8.8445 H 1 noname 0.0260 55 H15 0.9963 4.8991 -2.3338 H 1 noname 0.0462 56 H16 0.0275 3.3039 -2.0486 H 1 noname 0.0462 57 H17 1.8369 2.0062 0.2261 H 1 noname 0.0462 58 H18 3.1552 3.3501 0.3699 H 1 noname 0.0462 59 H19 7.6218 2.0590 -5.0115 H 1 noname 0.0465 60 H20 8.3035 3.7402 -5.5344 H 1 noname 0.0465 61 H21 7.0029 4.8492 -6.9844 H 1 noname 0.0433 62 H22 5.2800 4.1597 -7.3316 H 1 noname 0.0433 63 H23 -0.6432 5.6648 -0.8781 H 1 noname 0.0616 64 H24 1.7462 3.9822 2.0980 H 1 noname 0.0616 65 H25 5.5307 5.4265 -4.7381 H 1 noname 0.0243 66 H26 5.9124 6.5831 -6.0362 H 1 noname 0.0243 67 H27 4.3509 5.7285 -6.0362 H 1 noname 0.0243 68 H28 8.6708 3.6401 -1.8253 H 1 noname 0.0260 69 H29 9.3293 2.7433 -3.2147 H 1 noname 0.0260 70 H30 9.3476 4.5232 -3.2147 H 1 noname 0.0260 71 H31 6.7510 5.5141 -2.7093 H 1 noname 0.0260 72 H32 7.6339 5.6870 -4.2452 H 1 noname 0.0260 73 H33 5.9559 5.0933 -4.2452 H 1 noname 0.0260 74 H34 -1.8452 4.4318 0.7389 H 1 noname 0.0294 75 H35 -1.3483 3.0363 -0.4316 H 1 noname 0.0294 76 H36 -0.0948 2.1509 1.1633 H 1 noname 0.0294 77 H37 -0.5767 3.5567 2.3276 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 1 20 16 20 2 21 16 21 1 22 17 22 2 23 17 23 1 24 18 24 1 25 18 20 1 26 19 25 1 27 19 26 1 28 19 27 1 29 21 28 1 30 21 29 1 31 23 30 1 32 23 31 1 33 24 32 1 34 28 33 1 35 29 34 1 36 30 32 1 37 31 35 1 38 32 36 1 39 32 37 1 40 33 38 1 41 33 39 1 42 34 40 1 43 34 38 1 44 39 40 1 45 4 41 1 46 5 42 1 47 6 43 1 48 9 44 1 49 12 45 1 50 15 46 1 51 15 47 1 52 25 48 1 53 26 49 1 54 26 50 1 55 26 51 1 56 27 52 1 57 27 53 1 58 27 54 1 59 28 55 1 60 28 56 1 61 29 57 1 62 29 58 1 63 30 59 1 64 30 60 1 65 31 61 1 66 31 62 1 67 33 63 1 68 34 64 1 69 35 65 1 70 35 66 1 71 35 67 1 72 36 68 1 73 36 69 1 74 36 70 1 75 37 71 1 76 37 72 1 77 37 73 1 78 39 74 1 79 39 75 1 80 40 76 1 81 40 77 1 @SUBSTRUCTURE 1 noname 1