@MOLECULE 178371 77 82 1 SMALL USER_CHARGES @ATOM 1 F1 6.1332 -1.5888 -1.2341 F 1 noname -0.1579 2 C1 4.8958 -1.7049 -1.6187 C.2 1 noname 0.0542 3 C2 4.5322 -2.6585 -2.6470 C.2 1 noname 0.0417 4 C3 3.8901 -0.9052 -1.0412 C.2 1 noname 0.0296 5 N1 5.3964 -3.5349 -3.2117 N.3 1 noname -0.1106 6 C4 3.1981 -2.7991 -3.1356 C.2 1 noname -0.0111 7 C5 2.5437 -1.0430 -1.5225 C.2 1 noname -0.0137 8 C6 6.4784 -3.9950 -2.4573 C.2 1 noname 0.1289 9 C7 2.2003 -1.9709 -2.5729 C.2 1 noname -0.0241 10 C8 1.5561 -0.1942 -0.9213 C.2 1 noname 0.0741 11 O1 6.6123 -3.5913 -1.2820 O.2 1 noname -0.2527 12 N2 7.4065 -4.8839 -2.9706 N.3 1 noname -0.0874 13 N3 1.9920 1.0345 -0.5514 N.2 1 noname -0.2344 14 C9 0.1971 -0.4783 -0.6333 C.2 1 noname 0.0432 15 C10 8.6245 -4.9725 -2.3735 C.2 1 noname 0.1027 16 C11 1.2623 1.9808 0.0771 C.2 1 noname 0.1043 17 C12 -0.4640 -1.7566 -0.9917 C.2 1 noname 0.0393 18 C13 -0.5662 0.4857 0.0954 C.2 1 noname 0.1078 19 N4 9.4666 -5.9039 -2.8099 N.2 1 noname -0.1239 20 C14 9.2283 -4.1837 -1.3733 C.2 1 noname 0.0775 21 N5 -0.0161 1.6862 0.4019 N.2 1 noname -0.2057 22 N6 1.8891 3.1363 0.4465 N.3 1 noname -0.0512 23 O2 -0.6807 -2.1487 -2.1586 O.2 1 noname -0.2881 24 N7 -0.8289 -2.4987 0.2325 N.3 1 noname -0.0583 25 O3 -1.8581 0.3093 0.5430 O.3 1 noname -0.2253 26 O4 10.6186 -5.6055 -2.2908 O.3 1 noname -0.3086 27 C15 10.5518 -4.5647 -1.4363 C.2 1 noname 0.0970 28 C16 1.8974 3.6442 1.8340 C.3 1 noname 0.0380 29 C17 2.6469 3.7918 -0.6046 C.3 1 noname 0.0299 30 C18 0.1091 -3.5585 0.7254 C.3 1 noname 0.0219 31 C19 -2.0844 -2.0798 0.9301 C.3 1 noname 0.0357 32 C20 -1.9750 -0.6801 1.5791 C.3 1 noname 0.0843 33 C21 3.2398 4.3769 2.1606 C.3 1 noname 0.0625 34 C22 1.7380 2.6091 2.9743 C.3 1 noname -0.0468 35 C23 4.1312 3.8429 -0.1378 C.3 1 noname 0.0600 36 C24 1.4030 -2.9898 1.4301 C.3 1 noname -0.0133 37 C25 -0.6300 -4.7501 1.4318 C.3 1 noname -0.0133 38 C26 -3.2300 -0.4034 2.4093 C.3 1 noname -0.0342 39 C27 -0.6900 -0.6459 2.4090 C.3 1 noname -0.0342 40 O5 4.3338 3.9167 1.3101 O.3 1 noname -0.3783 41 C28 1.8637 -3.8436 2.6529 C.3 1 noname 0.0482 42 C29 -0.5466 -4.5900 2.9776 C.3 1 noname 0.0482 43 O6 0.7864 -4.3187 3.5169 O.3 1 noname -0.3811 44 H1 4.1455 -0.2027 -0.2478 H 1 noname 0.0660 45 H2 5.2392 -3.8352 -4.1631 H 1 noname 0.1386 46 H3 2.9485 -3.5182 -3.9159 H 1 noname 0.0640 47 H4 1.1784 -2.0467 -2.9444 H 1 noname 0.0630 48 H5 7.1973 -5.4615 -3.7723 H 1 noname 0.1401 49 H6 8.7768 -3.4495 -0.7061 H 1 noname 0.0679 50 H7 11.3946 -4.1222 -0.9054 H 1 noname 0.0925 51 H8 1.0015 4.2622 1.7736 H 1 noname 0.0493 52 H9 2.5826 3.1396 -1.4756 H 1 noname 0.0459 53 H10 2.2683 4.8125 -0.6589 H 1 noname 0.0459 54 H11 0.4933 -3.9966 -0.1958 H 1 noname 0.0474 55 H12 -2.8388 -2.0029 0.1472 H 1 noname 0.0465 56 H13 -2.2147 -2.7924 1.7445 H 1 noname 0.0465 57 H14 3.1090 5.4288 1.9066 H 1 noname 0.0582 58 H15 3.5305 4.0925 3.1719 H 1 noname 0.0582 59 H16 1.7957 1.6020 2.5614 H 1 noname 0.0247 60 H17 2.5345 2.7483 3.7053 H 1 noname 0.0247 61 H18 0.7716 2.7483 3.4589 H 1 noname 0.0247 62 H19 4.5820 2.8925 -0.4235 H 1 noname 0.0580 63 H20 4.5458 4.7779 -0.5146 H 1 noname 0.0580 64 H21 2.2063 -3.0653 0.6972 H 1 noname 0.0306 65 H22 1.1254 -2.0171 1.8361 H 1 noname 0.0306 66 H23 -1.6845 -4.6672 1.1686 H 1 noname 0.0306 67 H24 -0.0761 -5.6556 1.1842 H 1 noname 0.0306 68 H25 -2.9835 -0.4578 3.4697 H 1 noname 0.0260 69 H26 -3.6087 0.5914 2.1748 H 1 noname 0.0260 70 H27 -3.9919 -1.1468 2.1748 H 1 noname 0.0260 71 H28 -0.9421 -0.6526 3.4694 H 1 noname 0.0260 72 H29 -0.0826 -1.5200 2.1743 H 1 noname 0.0260 73 H30 -0.1300 0.2593 2.1743 H 1 noname 0.0260 74 H31 2.3081 -4.7550 2.2529 H 1 noname 0.0566 75 H32 2.4514 -3.1865 3.2939 H 1 noname 0.0566 76 H33 -1.1232 -3.7003 3.2309 H 1 noname 0.0566 77 H34 -0.8168 -5.5550 3.4064 H 1 noname 0.0566 @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 2 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 26 1 28 20 27 2 29 28 22 1 30 22 29 1 31 24 30 1 32 24 31 1 33 25 32 1 34 26 27 1 35 28 33 1 36 28 34 1 37 29 35 1 38 30 36 1 39 30 37 1 40 31 32 1 41 32 38 1 42 32 39 1 43 33 40 1 44 35 40 1 45 36 41 1 46 37 42 1 47 41 43 1 48 42 43 1 49 4 44 1 50 5 45 1 51 6 46 1 52 9 47 1 53 12 48 1 54 20 49 1 55 27 50 1 56 28 51 1 57 29 52 1 58 29 53 1 59 30 54 1 60 31 55 1 61 31 56 1 62 33 57 1 63 33 58 1 64 34 59 1 65 34 60 1 66 34 61 1 67 35 62 1 68 35 63 1 69 36 64 1 70 36 65 1 71 37 66 1 72 37 67 1 73 38 68 1 74 38 69 1 75 38 70 1 76 39 71 1 77 39 72 1 78 39 73 1 79 41 74 1 80 41 75 1 81 42 76 1 82 42 77 1 @SUBSTRUCTURE 1 noname 1