@MOLECULE 116028 64 67 1 SMALL USER_CHARGES @ATOM 1 F1 2.2529 -3.4072 2.3959 F 1 noname -0.1548 2 C1 2.5241 -2.3937 3.1652 C.2 1 noname 0.0795 3 C2 1.6332 -1.9434 4.1617 C.2 1 noname 0.0913 4 C3 3.7195 -1.6746 3.0617 C.2 1 noname 0.0265 5 C4 1.8190 -0.8142 5.0295 C.2 1 noname 0.0795 6 C5 0.5235 -2.8524 4.2080 C.2 1 noname 0.0475 7 C6 4.0156 -0.5528 3.9040 C.2 1 noname 0.0121 8 F2 0.9162 -0.4492 5.8923 F 1 noname -0.1548 9 C7 3.0463 -0.1234 4.8869 C.2 1 noname 0.0265 10 O1 0.1620 -3.5527 3.2377 O.2 1 noname -0.2879 11 N1 -0.1388 -2.8717 5.5107 N.3 1 noname -0.0622 12 C8 5.2734 0.1502 3.7551 C.2 1 noname 0.0478 13 C9 -1.4174 -3.5757 5.3996 C.3 1 noname 0.0195 14 C10 0.3748 -2.3000 6.6928 C.3 1 noname -0.0051 15 N2 5.4897 1.2159 4.6025 N.2 1 noname -0.2213 16 C11 6.3126 -0.1625 2.7999 C.2 1 noname 0.0415 17 C12 -1.8432 -3.8359 6.8784 C.3 1 noname -0.0241 18 C13 -2.4503 -2.8413 4.4587 C.3 1 noname -0.0241 19 C14 6.6138 1.9821 4.5906 C.2 1 noname 0.0456 20 C15 6.2914 -1.1247 1.9219 C.1 1 noname -0.0100 21 C16 7.4728 0.6408 2.7994 C.2 1 noname 0.0371 22 C17 -3.3563 -3.5949 7.1398 C.3 1 noname -0.0006 23 C18 -3.2945 -1.8202 5.2478 C.3 1 noname -0.0006 24 N3 7.5802 1.6717 3.6844 N.2 1 noname -0.2300 25 C19 6.2093 -2.0188 1.1472 C.1 1 noname -0.0269 26 C20 8.5529 0.3687 1.8555 C.3 1 noname 0.0467 27 N4 -3.9895 -2.4381 6.4182 N.3 1 noname -0.3061 28 C21 6.1014 -2.9830 0.3155 C.2 1 noname -0.0258 29 C22 9.8378 0.0590 2.6263 C.3 1 noname -0.0597 30 C23 -4.3413 -1.3963 7.3818 C.3 1 noname -0.0133 31 C24 4.8321 -3.2996 -0.2517 C.2 1 noname 0.0129 32 C25 7.2651 -3.7328 -0.0428 C.2 1 noname -0.0243 33 N5 4.7785 -4.3446 -1.1473 N.2 1 noname -0.2633 34 C26 7.1795 -4.8115 -0.9748 C.2 1 noname -0.0315 35 C27 5.8896 -5.0895 -1.5145 C.2 1 noname 0.0173 36 N6 5.7477 -6.0904 -2.3940 N.3 1 noname -0.1209 37 H1 4.4372 -1.9961 2.3069 H 1 noname 0.0660 38 H2 3.2438 0.7340 5.5302 H 1 noname 0.0660 39 H3 -1.2727 -4.5220 4.8783 H 1 noname 0.0473 40 H4 0.6733 -3.0920 7.3796 H 1 noname 0.0399 41 H5 1.2404 -1.6829 6.4516 H 1 noname 0.0399 42 H6 -0.3921 -1.6829 7.1610 H 1 noname 0.0399 43 H7 -1.6762 -4.8983 7.0564 H 1 noname 0.0296 44 H8 -1.3160 -3.0936 7.4777 H 1 noname 0.0296 45 H9 -1.8680 -2.2606 3.7434 H 1 noname 0.0296 46 H10 -3.1491 -3.5993 4.1049 H 1 noname 0.0296 47 H11 6.7360 2.8152 5.2828 H 1 noname 0.1061 48 H12 -3.8703 -4.4740 6.7512 H 1 noname 0.0431 49 H13 -3.4397 -3.3373 8.1957 H 1 noname 0.0431 50 H14 -2.5973 -1.0967 5.6703 H 1 noname 0.0431 51 H15 -4.0881 -1.4863 4.5794 H 1 noname 0.0431 52 H16 8.2633 -0.5361 1.3212 H 1 noname 0.0329 53 H17 8.7133 1.2974 1.3078 H 1 noname 0.0329 54 H18 9.6397 0.1068 3.6971 H 1 noname 0.0234 55 H19 10.1860 -0.9404 2.3654 H 1 noname 0.0234 56 H20 10.6031 0.7900 2.3654 H 1 noname 0.0234 57 H21 -4.2120 -1.7791 8.3941 H 1 noname 0.0394 58 H22 -3.6938 -0.5318 7.2348 H 1 noname 0.0394 59 H23 -5.3802 -1.1013 7.2348 H 1 noname 0.0394 60 H24 3.9213 -2.7538 -0.0056 H 1 noname 0.0853 61 H25 8.2284 -3.4790 0.3996 H 1 noname 0.0637 62 H26 8.0556 -5.3939 -1.2601 H 1 noname 0.0656 63 H27 4.8282 -6.3448 -2.7255 H 1 noname 0.1257 64 H28 6.5603 -6.5904 -2.7255 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 1 8 5 9 2 9 6 10 2 10 6 11 1 11 7 12 1 12 7 9 1 13 11 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 1 18 13 18 1 19 15 19 1 20 16 20 1 21 16 21 2 22 17 22 1 23 18 23 1 24 19 24 2 25 20 25 3 26 21 26 1 27 21 24 1 28 22 27 1 29 23 27 1 30 25 28 1 31 26 29 1 32 27 30 1 33 28 31 2 34 28 32 1 35 31 33 1 36 32 34 2 37 33 35 2 38 34 35 1 39 35 36 1 40 4 37 1 41 9 38 1 42 13 39 1 43 14 40 1 44 14 41 1 45 14 42 1 46 17 43 1 47 17 44 1 48 18 45 1 49 18 46 1 50 19 47 1 51 22 48 1 52 22 49 1 53 23 50 1 54 23 51 1 55 26 52 1 56 26 53 1 57 29 54 1 58 29 55 1 59 29 56 1 60 30 57 1 61 30 58 1 62 30 59 1 63 31 60 1 64 32 61 1 65 34 62 1 66 36 63 1 67 36 64 1 @SUBSTRUCTURE 1 noname 1