@MOLECULE 172221 70 74 1 SMALL USER_CHARGES @ATOM 1 F1 5.9000 8.1249 0.9196 F 1 noname -0.1570 2 C1 5.4441 8.8959 1.8632 C.2 1 noname 0.0637 3 C2 4.1343 9.4755 1.7912 C.2 1 noname 0.0393 4 C3 6.2212 9.2028 3.0132 C.2 1 noname 0.0195 5 C4 3.1665 9.1421 0.7359 C.2 1 noname 0.0311 6 C5 3.6300 10.3965 2.7549 C.2 1 noname -0.0003 7 C6 5.7243 10.0727 4.0711 C.2 1 noname -0.0104 8 O1 2.3609 10.0002 0.3150 O.2 1 noname -0.2914 9 N1 3.1656 7.7806 0.1866 N.3 1 noname -0.0634 10 C7 4.4337 10.6832 3.8900 C.2 1 noname -0.0350 11 C8 6.4574 10.3281 5.3125 C.2 1 noname -0.0052 12 C9 2.3266 7.6806 -1.0171 C.3 1 noname 0.0190 13 C10 3.2296 6.5461 1.0215 C.3 1 noname 0.0190 14 C11 6.3317 11.4838 6.1843 C.2 1 noname 0.0144 15 C12 7.3992 9.3054 5.7041 C.2 1 noname -0.0206 16 C13 3.2162 6.8443 -1.9589 C.3 1 noname 0.0119 17 C14 4.1729 5.6131 0.2128 C.3 1 noname 0.0119 18 C15 5.5093 12.4977 6.0601 C.1 1 noname -0.0194 19 C16 7.1556 11.6290 7.3332 C.2 1 noname 0.0216 20 C17 8.1937 9.4735 6.8483 C.2 1 noname -0.0093 21 N2 4.0010 5.7078 -1.2980 N.3 1 noname -0.2975 22 C18 4.7735 13.4433 5.9979 C.1 1 noname -0.0287 23 N3 8.0397 10.6123 7.5850 N.2 1 noname -0.2584 24 C19 7.0649 12.8002 8.2002 C.3 1 noname 0.0440 25 C20 5.3329 5.5210 -1.9646 C.3 1 noname 0.0141 26 C21 3.9563 14.4972 5.9121 C.2 1 noname -0.0258 27 C22 6.6891 12.3587 9.6161 C.3 1 noname -0.0597 28 C23 5.1925 5.0467 -3.4623 C.3 1 noname -0.0138 29 C24 6.3486 6.7275 -1.7897 C.3 1 noname -0.0138 30 C25 3.5367 14.9854 4.6357 C.2 1 noname 0.0129 31 C26 3.4517 15.1852 7.0727 C.2 1 noname -0.0244 32 C27 6.5816 4.7947 -4.1036 C.3 1 noname 0.0482 33 C28 7.7222 6.3981 -2.4320 C.3 1 noname 0.0482 34 N4 2.6865 16.0697 4.5969 N.2 1 noname -0.2633 35 C29 2.5706 16.3083 7.0187 C.2 1 noname -0.0315 36 O2 7.6111 5.7949 -3.7703 O.3 1 noname -0.3811 37 C30 2.2046 16.7269 5.7142 C.2 1 noname 0.0172 38 N5 1.3811 17.7730 5.5621 N.3 1 noname -0.1209 39 H1 7.2160 8.7632 3.0853 H 1 noname 0.0660 40 H2 2.6559 10.8687 2.6273 H 1 noname 0.0631 41 H3 4.0540 11.3832 4.6343 H 1 noname 0.0629 42 H4 1.4417 7.1003 -0.7559 H 1 noname 0.0449 43 H5 2.2183 8.6841 -1.4287 H 1 noname 0.0449 44 H6 3.7199 6.8104 1.9585 H 1 noname 0.0449 45 H7 2.2317 6.1076 1.0334 H 1 noname 0.0449 46 H8 7.5127 8.3890 5.1250 H 1 noname 0.0645 47 H9 2.5307 6.3552 -2.6510 H 1 noname 0.0444 48 H10 3.9718 7.5335 -2.3361 H 1 noname 0.0444 49 H11 5.1864 5.9620 0.4108 H 1 noname 0.0444 50 H12 3.8867 4.5940 0.4728 H 1 noname 0.0444 51 H13 8.9233 8.7269 7.1618 H 1 noname 0.0839 52 H14 8.0697 13.2206 8.2422 H 1 noname 0.0329 53 H15 6.2400 13.3976 7.8118 H 1 noname 0.0329 54 H16 5.7415 4.6987 -1.3773 H 1 noname 0.0468 55 H17 6.6760 11.2700 9.6658 H 1 noname 0.0234 56 H18 7.4221 12.7459 10.3240 H 1 noname 0.0234 57 H19 5.7017 12.7459 9.8674 H 1 noname 0.0234 58 H20 4.6905 4.0795 -3.4390 H 1 noname 0.0306 59 H21 4.7511 5.8767 -4.0139 H 1 noname 0.0306 60 H22 5.9440 7.5655 -2.3573 H 1 noname 0.0306 61 H23 6.5335 6.8320 -0.7206 H 1 noname 0.0306 62 H24 3.8627 14.5341 3.6987 H 1 noname 0.0853 63 H25 3.7570 14.8324 8.0578 H 1 noname 0.0637 64 H26 6.9561 3.8634 -3.6787 H 1 noname 0.0566 65 H27 6.4480 4.8871 -5.1814 H 1 noname 0.0566 66 H28 8.2330 7.3474 -2.5932 H 1 noname 0.0566 67 H29 8.1849 5.6282 -1.8144 H 1 noname 0.0566 68 H30 2.2023 16.8119 7.9125 H 1 noname 0.0656 69 H31 1.7580 18.7083 5.5048 H 1 noname 0.1257 70 H32 0.3834 17.6261 5.5048 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 12 16 1 17 13 17 1 18 14 18 1 19 14 19 1 20 15 20 2 21 16 21 1 22 17 21 1 23 18 22 3 24 19 23 2 25 19 24 1 26 20 23 1 27 21 25 1 28 22 26 1 29 24 27 1 30 25 28 1 31 25 29 1 32 26 30 2 33 26 31 1 34 28 32 1 35 29 33 1 36 30 34 1 37 31 35 2 38 32 36 1 39 33 36 1 40 34 37 2 41 35 37 1 42 37 38 1 43 4 39 1 44 6 40 1 45 10 41 1 46 12 42 1 47 12 43 1 48 13 44 1 49 13 45 1 50 15 46 1 51 16 47 1 52 16 48 1 53 17 49 1 54 17 50 1 55 20 51 1 56 24 52 1 57 24 53 1 58 25 54 1 59 27 55 1 60 27 56 1 61 27 57 1 62 28 58 1 63 28 59 1 64 29 60 1 65 29 61 1 66 30 62 1 67 31 63 1 68 32 64 1 69 32 65 1 70 33 66 1 71 33 67 1 72 35 68 1 73 38 69 1 74 38 70 1 @SUBSTRUCTURE 1 noname 1