@MOLECULE 178469 71 76 1 SMALL USER_CHARGES @ATOM 1 F1 4.0743 5.2477 4.2361 F 1 noname -0.1580 2 C1 4.3021 5.4648 2.9738 C.2 1 noname 0.0539 3 C2 5.2984 6.3550 2.5904 C.2 1 noname 0.0417 4 C3 3.5491 4.8066 2.0084 C.2 1 noname 0.0296 5 N1 6.0244 6.9895 3.5210 N.3 1 noname -0.1226 6 C4 5.5418 6.5869 1.2416 C.2 1 noname -0.0114 7 C5 3.7924 5.0386 0.6597 C.2 1 noname -0.0140 8 C6 5.4843 7.2720 4.7144 C.2 1 noname 0.0407 9 C7 4.7888 5.9287 0.2763 C.2 1 noname -0.0241 10 C8 3.0394 4.3804 -0.3057 C.2 1 noname 0.0741 11 O1 4.3034 6.9436 4.9595 O.2 1 noname -0.2742 12 N2 6.2102 7.9065 5.6450 N.3 1 noname -0.0561 13 N3 2.5279 3.1377 -0.0642 N.2 1 noname -0.2341 14 C9 2.7869 4.9810 -1.5557 C.2 1 noname 0.0434 15 C10 5.6420 8.2037 6.9007 C.3 1 noname 0.0154 16 C11 1.7956 2.4396 -0.9749 C.2 1 noname 0.1044 17 C12 3.3386 6.3409 -1.7994 C.2 1 noname 0.0385 18 C13 2.0545 4.2271 -2.5254 C.2 1 noname 0.1078 19 C14 6.6744 8.9244 7.7700 C.3 1 noname -0.0358 20 C15 6.3904 7.4377 7.9934 C.3 1 noname -0.0358 21 N4 1.5645 2.9893 -2.2078 N.2 1 noname -0.2053 22 N5 1.2396 1.2300 -0.6257 N.3 1 noname -0.0489 23 O2 4.5364 6.6374 -1.5999 O.2 1 noname -0.2883 24 N6 2.3308 7.3181 -2.3040 N.3 1 noname -0.0608 25 O3 1.8125 4.6577 -3.8176 O.3 1 noname -0.2253 26 C16 0.2342 1.1633 0.3911 C.3 1 noname 0.0412 27 C17 1.3652 -0.0521 -1.2768 C.3 1 noname 0.0412 28 C18 1.9471 7.1166 -3.7256 C.3 1 noname 0.0353 29 C19 1.7894 8.3436 -1.5020 C.3 1 noname 0.0034 30 C20 1.0418 5.8745 -3.9193 C.3 1 noname 0.0843 31 C21 0.8013 0.2566 1.5541 C.3 1 noname 0.0628 32 C22 -0.8832 0.4905 -0.4551 C.3 1 noname -0.0332 33 C23 1.9565 -1.0883 -0.2312 C.3 1 noname 0.0628 34 C24 -0.1374 -0.3223 -1.5517 C.3 1 noname -0.0332 35 C25 0.5304 7.8310 -0.7997 C.3 1 noname -0.0519 36 C26 0.3723 5.9408 -5.2935 C.3 1 noname -0.0342 37 C27 0.0269 5.8677 -2.7744 C.3 1 noname -0.0342 38 O4 1.2021 -1.0553 1.0335 O.3 1 noname -0.3780 39 H1 2.7677 4.1086 2.3091 H 1 noname 0.0660 40 H2 6.9785 7.2548 3.3229 H 1 noname 0.1386 41 H3 6.3231 7.2849 0.9410 H 1 noname 0.0640 42 H4 4.9796 6.1106 -0.7813 H 1 noname 0.0630 43 H5 7.1599 8.1540 5.4064 H 1 noname 0.1326 44 H6 4.6082 8.3545 6.5899 H 1 noname 0.0469 45 H7 7.6219 9.1560 7.2834 H 1 noname 0.0283 46 H8 6.2684 9.6007 8.5222 H 1 noname 0.0283 47 H9 5.8092 7.1967 8.8834 H 1 noname 0.0283 48 H10 7.1626 6.7520 7.6446 H 1 noname 0.0283 49 H11 -0.0529 2.1175 0.8328 H 1 noname 0.0496 50 H12 2.0075 -0.0372 -2.1574 H 1 noname 0.0496 51 H13 1.3501 7.9891 -3.9907 H 1 noname 0.0465 52 H14 2.8803 6.9145 -4.2514 H 1 noname 0.0465 53 H15 2.5444 8.5446 -0.7420 H 1 noname 0.0433 54 H16 1.4943 9.1288 -2.1981 H 1 noname 0.0433 55 H17 1.7219 0.7146 1.9161 H 1 noname 0.0583 56 H18 -0.0150 0.0527 2.2470 H 1 noname 0.0583 57 H19 -1.4016 -0.2205 0.1881 H 1 noname 0.0284 58 H20 -1.4420 1.2826 -0.9535 H 1 noname 0.0284 59 H21 1.7974 -2.0901 -0.6302 H 1 noname 0.0583 60 H22 2.9623 -0.7591 0.0300 H 1 noname 0.0583 61 H23 -0.3834 0.1161 -2.5189 H 1 noname 0.0284 62 H24 -0.3246 -1.3805 -1.3696 H 1 noname 0.0284 63 H25 0.6683 7.8872 0.2800 H 1 noname 0.0243 64 H26 -0.3226 8.4446 -1.0895 H 1 noname 0.0243 65 H27 0.3487 6.7961 -1.0895 H 1 noname 0.0243 66 H28 0.1938 4.9298 -5.6598 H 1 noname 0.0260 67 H29 -0.5770 6.4699 -5.2100 H 1 noname 0.0260 68 H30 1.0231 6.4699 -5.9896 H 1 noname 0.0260 69 H31 -0.2111 4.8384 -2.5059 H 1 noname 0.0260 70 H32 0.4504 6.3799 -1.9105 H 1 noname 0.0260 71 H33 -0.8816 6.3799 -3.0912 H 1 noname 0.0260 @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 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 20 1 28 22 26 1 29 22 27 1 30 24 28 1 31 24 29 1 32 25 30 1 33 26 31 1 34 26 32 1 35 27 33 1 36 27 34 1 37 28 30 1 38 29 35 1 39 30 36 1 40 30 37 1 41 31 38 1 42 32 34 1 43 33 38 1 44 4 39 1 45 5 40 1 46 6 41 1 47 9 42 1 48 12 43 1 49 15 44 1 50 19 45 1 51 19 46 1 52 20 47 1 53 20 48 1 54 26 49 1 55 27 50 1 56 28 51 1 57 28 52 1 58 29 53 1 59 29 54 1 60 31 55 1 61 31 56 1 62 32 57 1 63 32 58 1 64 33 59 1 65 33 60 1 66 34 61 1 67 34 62 1 68 35 63 1 69 35 64 1 70 35 65 1 71 36 66 1 72 36 67 1 73 36 68 1 74 37 69 1 75 37 70 1 76 37 71 1 @SUBSTRUCTURE 1 noname 1