@MOLECULE 115997 65 69 1 SMALL USER_CHARGES @ATOM 1 F1 4.6948 -2.7837 5.9221 F 1 noname -0.1568 2 C1 4.0885 -1.6452 6.0919 C.2 1 noname 0.0676 3 C2 2.6717 -1.5100 5.9936 C.2 1 noname 0.0465 4 C3 4.7867 -0.4482 6.3884 C.2 1 noname 0.0321 5 C4 1.9978 -2.7313 5.5531 C.2 1 noname 0.0324 6 C5 1.9654 -0.2815 6.2284 C.2 1 noname 0.0037 7 C6 4.1250 0.8316 6.5878 C.2 1 noname -0.0001 8 O1 2.6658 -3.7415 5.2435 O.2 1 noname -0.2913 9 N1 0.5252 -2.7631 5.4764 N.3 1 noname -0.0631 10 C7 2.6978 0.8850 6.5141 C.2 1 noname -0.0216 11 C8 4.8381 2.0603 6.8815 C.2 1 noname 0.0476 12 C9 -0.1003 -4.0004 5.9612 C.3 1 noname 0.0218 13 C10 -0.3454 -1.7643 4.7905 C.3 1 noname 0.0190 14 N2 4.1002 3.2338 7.0204 N.2 1 noname -0.2222 15 C11 6.2611 2.1580 7.0527 C.2 1 noname 0.0406 16 C12 -1.2135 -3.6143 6.9622 C.3 1 noname 0.0229 17 C13 -1.3564 -1.2306 5.8534 C.3 1 noname 0.0119 18 C14 4.6612 4.4407 7.3109 C.2 1 noname 0.0454 19 C15 7.1011 1.1719 6.9595 C.1 1 noname -0.0101 20 C16 6.8185 3.4145 7.3525 C.2 1 noname 0.0370 21 N3 -1.4493 -2.1064 7.0767 N.3 1 noname -0.2977 22 C17 -2.5004 -4.3805 6.5630 C.3 1 noname -0.0362 23 N4 6.0098 4.5038 7.4719 N.2 1 noname -0.2309 24 C18 7.7356 0.1653 6.8437 C.1 1 noname -0.0269 25 C19 8.2606 3.5503 7.5353 C.3 1 noname 0.0467 26 C20 -2.5651 -1.7128 7.9897 C.3 1 noname -0.0014 27 C21 -3.6028 -4.0312 7.5957 C.3 1 noname -0.0505 28 C22 8.4016 -0.9557 6.7097 C.2 1 noname -0.0258 29 C23 8.8148 4.5356 6.5042 C.3 1 noname -0.0597 30 C24 -3.8813 -2.5051 7.7218 C.3 1 noname -0.0403 31 C25 8.0337 -2.1252 7.4409 C.2 1 noname 0.0129 32 C26 9.5435 -0.9524 5.8632 C.2 1 noname -0.0243 33 N5 8.8550 -3.2163 7.2706 N.2 1 noname -0.2633 34 C27 10.3655 -2.0922 5.7131 C.2 1 noname -0.0315 35 C28 9.9714 -3.2423 6.4622 C.2 1 noname 0.0173 36 N6 10.6983 -4.3648 6.3779 N.3 1 noname -0.1209 37 H1 5.8719 -0.5143 6.4658 H 1 noname 0.0660 38 H2 0.8771 -0.2347 6.1898 H 1 noname 0.0631 39 H3 2.1644 1.8215 6.6769 H 1 noname 0.0629 40 H4 -0.5738 -4.4618 5.0946 H 1 noname 0.0452 41 H5 0.6730 -4.5376 6.5102 H 1 noname 0.0452 42 H6 0.3022 -0.9383 4.4965 H 1 noname 0.0449 43 H7 -0.9086 -2.3111 4.0343 H 1 noname 0.0449 44 H8 -0.8936 -3.8919 7.9666 H 1 noname 0.0480 45 H9 -0.9612 -0.2793 6.2097 H 1 noname 0.0444 46 H10 -2.3437 -1.2727 5.3935 H 1 noname 0.0444 47 H11 4.0457 5.3346 7.4120 H 1 noname 0.1061 48 H12 -2.8245 -3.9835 5.6010 H 1 noname 0.0283 49 H13 -2.2864 -5.4440 6.6695 H 1 noname 0.0283 50 H14 8.3973 3.9942 8.5214 H 1 noname 0.0329 51 H15 8.6843 2.5705 7.3152 H 1 noname 0.0329 52 H16 -2.2283 -1.9898 8.9887 H 1 noname 0.0430 53 H17 -2.7722 -0.6688 7.7544 H 1 noname 0.0430 54 H18 -4.5217 -4.4722 7.2094 H 1 noname 0.0267 55 H19 -3.2126 -4.3452 8.5638 H 1 noname 0.0267 56 H20 9.2859 5.3732 7.0187 H 1 noname 0.0234 57 H21 9.5523 4.0315 5.8798 H 1 noname 0.0234 58 H22 8.0009 4.9041 5.8798 H 1 noname 0.0234 59 H23 -4.5036 -2.3783 8.6076 H 1 noname 0.0279 60 H24 -4.2459 -2.1776 6.7482 H 1 noname 0.0279 61 H25 7.1662 -2.1825 8.0985 H 1 noname 0.0853 62 H26 9.7969 -0.0471 5.3116 H 1 noname 0.0637 63 H27 11.2419 -2.0847 5.0651 H 1 noname 0.0656 64 H28 10.2381 -5.2633 6.3462 H 1 noname 0.1257 65 H29 11.7065 -4.3124 6.3462 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 15 19 1 20 15 20 2 21 16 21 1 22 16 22 1 23 17 21 1 24 18 23 2 25 19 24 3 26 20 25 1 27 20 23 1 28 21 26 1 29 22 27 1 30 24 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 16 44 1 49 17 45 1 50 17 46 1 51 18 47 1 52 22 48 1 53 22 49 1 54 25 50 1 55 25 51 1 56 26 52 1 57 26 53 1 58 27 54 1 59 27 55 1 60 29 56 1 61 29 57 1 62 29 58 1 63 30 59 1 64 30 60 1 65 31 61 1 66 32 62 1 67 34 63 1 68 36 64 1 69 36 65 1 @SUBSTRUCTURE 1 noname 1