@MOLECULE 178439 77 81 1 SMALL USER_CHARGES @ATOM 1 F1 -0.3086 2.3420 -7.6842 F 1 noname -0.1580 2 C1 0.8943 1.9957 -7.3296 C.2 1 noname 0.0539 3 C2 1.6716 1.2157 -8.1780 C.2 1 noname 0.0417 4 C3 1.4023 2.4056 -6.1025 C.2 1 noname 0.0296 5 N1 1.1819 0.8205 -9.3611 N.3 1 noname -0.1224 6 C4 2.9567 0.8457 -7.7992 C.2 1 noname -0.0113 7 C5 2.6875 2.0356 -5.7236 C.2 1 noname -0.0140 8 C6 2.0092 0.6231 -10.3965 C.2 1 noname 0.0419 9 C7 3.4647 1.2557 -6.5720 C.2 1 noname -0.0241 10 C8 3.1954 2.4456 -4.4964 C.2 1 noname 0.0740 11 O1 1.5524 0.2544 -11.5000 O.2 1 noname -0.2739 12 N2 3.3263 0.8208 -10.2488 N.3 1 noname -0.0529 13 N3 2.3857 2.6543 -3.4288 N.2 1 noname -0.2347 14 C9 4.5617 2.6608 -4.3081 C.2 1 noname 0.0430 15 C10 4.1969 0.6131 -11.3383 C.3 1 noname 0.0441 16 C11 2.8186 3.0585 -2.1966 C.2 1 noname 0.1041 17 C12 5.3971 2.4429 -5.4995 C.2 1 noname 0.0384 18 C13 5.0634 3.0286 -3.0361 C.2 1 noname 0.1077 19 C14 5.6348 0.9065 -10.9053 C.3 1 noname 0.0613 20 C15 4.0914 -0.8400 -11.8055 C.3 1 noname -0.0444 21 C16 3.8093 1.5473 -12.4863 C.3 1 noname -0.0444 22 N4 4.1676 3.2117 -2.0117 N.2 1 noname -0.2059 23 N5 1.8685 3.3058 -1.2082 N.3 1 noname -0.0527 24 O2 5.3990 1.3907 -6.1743 O.2 1 noname -0.2883 25 N6 6.2291 3.6175 -5.7969 N.3 1 noname -0.0608 26 O3 6.4217 3.1403 -2.7201 O.3 1 noname -0.2253 27 O4 5.7327 2.2551 -10.4717 O.3 1 noname -0.3943 28 C17 0.5983 3.9225 -1.6148 C.3 1 noname 0.0325 29 C18 2.1346 2.9072 0.1823 C.3 1 noname 0.0325 30 C19 7.4810 3.3958 -5.0712 C.3 1 noname 0.0353 31 C20 5.8935 4.7214 -6.6075 C.3 1 noname 0.0034 32 C21 7.3449 3.8626 -3.5875 C.3 1 noname 0.0843 33 C22 -0.2059 4.5399 -0.4087 C.3 1 noname 0.0713 34 C23 1.1757 3.6392 1.2049 C.3 1 noname 0.0713 35 C24 6.3186 4.4424 -8.0505 C.3 1 noname -0.0519 36 C25 8.7290 3.9045 -2.9370 C.3 1 noname -0.0342 37 C26 6.7619 5.2742 -3.6799 C.3 1 noname -0.0342 38 O5 0.7374 4.8955 0.6291 O.3 1 noname -0.3721 39 C27 -1.0964 3.5158 0.3180 C.3 1 noname -0.0229 40 C28 -0.1738 2.9214 1.4036 C.3 1 noname -0.0229 41 H1 0.7928 3.0172 -5.4372 H 1 noname 0.0660 42 H2 0.1891 0.6714 -9.4723 H 1 noname 0.1386 43 H3 3.5662 0.2341 -8.4644 H 1 noname 0.0640 44 H4 4.4725 0.9655 -6.2749 H 1 noname 0.0630 45 H5 3.6540 1.1184 -9.3410 H 1 noname 0.1330 46 H6 5.8525 0.3015 -10.0252 H 1 noname 0.0582 47 H7 6.2734 0.8371 -11.7859 H 1 noname 0.0582 48 H8 4.0437 -1.4981 -10.9379 H 1 noname 0.0250 49 H9 3.1901 -0.9642 -12.4058 H 1 noname 0.0250 50 H10 4.9654 -1.0930 -12.4058 H 1 noname 0.0250 51 H11 3.5165 0.9553 -13.3534 H 1 noname 0.0250 52 H12 2.9744 2.1761 -12.1769 H 1 noname 0.0250 53 H13 4.6608 2.1761 -12.7463 H 1 noname 0.0250 54 H14 5.7347 2.2833 -9.5121 H 1 noname 0.2101 55 H15 0.8883 4.7468 -2.2663 H 1 noname 0.0462 56 H16 0.0057 3.0976 -2.0105 H 1 noname 0.0462 57 H17 1.9014 1.8430 0.2177 H 1 noname 0.0462 58 H18 3.1501 3.2495 0.3818 H 1 noname 0.0462 59 H19 7.6249 2.3153 -5.0662 H 1 noname 0.0465 60 H20 8.2141 4.0410 -5.5552 H 1 noname 0.0465 61 H21 4.8054 4.7799 -6.5790 H 1 noname 0.0433 62 H22 6.4939 5.5493 -6.2304 H 1 noname 0.0433 63 H23 -0.7742 5.3931 -0.7792 H 1 noname 0.0616 64 H24 1.7272 3.7680 2.1362 H 1 noname 0.0616 65 H25 6.3666 3.3657 -8.2135 H 1 noname 0.0243 66 H26 5.5923 4.8814 -8.7346 H 1 noname 0.0243 67 H27 7.2997 4.8814 -8.2316 H 1 noname 0.0243 68 H28 8.6210 3.9012 -1.8524 H 1 noname 0.0260 69 H29 9.3030 3.0314 -3.2476 H 1 noname 0.0260 70 H30 9.2492 4.8106 -3.2476 H 1 noname 0.0260 71 H31 6.5997 5.6668 -2.6761 H 1 noname 0.0260 72 H32 7.4579 5.9205 -4.2148 H 1 noname 0.0260 73 H33 5.8127 5.2410 -4.2148 H 1 noname 0.0260 74 H34 -1.8955 4.0627 0.8185 H 1 noname 0.0294 75 H35 -1.3388 2.7221 -0.3886 H 1 noname 0.0294 76 H36 -0.0261 1.8660 1.1743 H 1 noname 0.0294 77 H37 -0.5684 3.2179 2.3754 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 15 20 1 21 15 21 1 22 16 22 2 23 16 23 1 24 17 24 2 25 17 25 1 26 18 26 1 27 18 22 1 28 19 27 1 29 23 28 1 30 23 29 1 31 25 30 1 32 25 31 1 33 26 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 19 46 1 51 19 47 1 52 20 48 1 53 20 49 1 54 20 50 1 55 21 51 1 56 21 52 1 57 21 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