@MOLECULE 172266 58 61 1 SMALL USER_CHARGES @ATOM 1 F1 3.4483 2.2683 0.1319 F 1 noname -0.1570 2 C1 2.3826 1.5869 0.4363 C.2 1 noname 0.0637 3 C2 1.2316 2.2272 0.9997 C.2 1 noname 0.0393 4 C3 2.3227 0.1785 0.2198 C.2 1 noname 0.0195 5 C4 1.1713 3.7035 1.1620 C.2 1 noname 0.0306 6 C5 0.0725 1.5084 1.4188 C.2 1 noname -0.0003 7 C6 1.1314 -0.5909 0.5777 C.2 1 noname -0.0105 8 O1 0.6457 4.1955 2.1839 O.2 1 noname -0.2915 9 N1 1.7332 4.5990 0.1149 N.3 1 noname -0.0650 10 C7 0.0369 0.1047 1.1972 C.2 1 noname -0.0350 11 C8 0.9743 -2.0283 0.3071 C.2 1 noname -0.0052 12 C9 2.1347 5.9687 0.5486 C.3 1 noname 0.0085 13 C10 1.6971 4.3093 -1.3570 C.3 1 noname 0.0085 14 C11 0.1418 -2.9476 1.0829 C.2 1 noname 0.0144 15 C12 1.6829 -2.5359 -0.8370 C.2 1 noname -0.0206 16 C13 3.5472 6.2996 -0.0216 C.3 1 noname -0.0136 17 C14 3.1168 4.5749 -1.9424 C.3 1 noname -0.0136 18 C15 -0.6073 -2.7005 2.1552 C.1 1 noname -0.0194 19 C16 0.0721 -4.3073 0.6998 C.2 1 noname 0.0216 20 C17 1.5772 -3.9072 -1.1766 C.2 1 noname -0.0093 21 C18 3.6245 5.9936 -1.5455 C.3 1 noname 0.0566 22 C19 -1.3084 -2.5253 3.1230 C.1 1 noname -0.0287 23 N2 0.7856 -4.7107 -0.3956 N.2 1 noname -0.2584 24 C20 -0.7409 -5.2566 1.4545 C.3 1 noname 0.0440 25 O2 4.9612 6.1607 -1.9946 O.3 1 noname -0.3929 26 C21 -2.0747 -2.3134 4.1906 C.2 1 noname -0.0258 27 C22 0.1526 -6.3723 2.0003 C.3 1 noname -0.0597 28 C23 -2.3254 -0.9772 4.6345 C.2 1 noname 0.0129 29 C24 -2.6598 -3.4014 4.9213 C.2 1 noname -0.0244 30 N3 -3.1235 -0.8109 5.7501 N.2 1 noname -0.2633 31 C25 -3.4809 -3.2059 6.0708 C.2 1 noname -0.0315 32 C26 -3.6900 -1.8527 6.4580 C.2 1 noname 0.0172 33 N4 -4.4502 -1.5844 7.5284 N.3 1 noname -0.1209 34 H1 3.1908 -0.3118 -0.2208 H 1 noname 0.0660 35 H2 -0.7644 2.0184 1.8960 H 1 noname 0.0631 36 H3 -0.8481 -0.4499 1.5090 H 1 noname 0.0629 37 H4 1.4243 6.6520 0.0832 H 1 noname 0.0436 38 H5 2.2201 5.9276 1.6344 H 1 noname 0.0436 39 H6 1.4928 3.2431 -1.4558 H 1 noname 0.0436 40 H7 1.0163 5.0377 -1.7974 H 1 noname 0.0436 41 H8 2.3019 -1.8794 -1.4485 H 1 noname 0.0645 42 H9 3.6774 7.3767 0.0827 H 1 noname 0.0306 43 H10 4.2439 5.6168 0.4648 H 1 noname 0.0306 44 H11 3.7872 3.8613 -1.4633 H 1 noname 0.0306 45 H12 3.0085 4.5774 -3.0270 H 1 noname 0.0306 46 H13 2.0995 -4.3395 -2.0300 H 1 noname 0.0839 47 H14 3.0331 6.7377 -2.0790 H 1 noname 0.0601 48 H15 -1.1342 -4.7030 2.3071 H 1 noname 0.0329 49 H16 -1.4245 -5.7052 0.7337 H 1 noname 0.0329 50 H17 5.5465 6.2338 -1.2372 H 1 noname 0.2104 51 H18 0.1356 -6.3511 3.0899 H 1 noname 0.0234 52 H19 -0.2154 -7.3366 1.6499 H 1 noname 0.0234 53 H20 1.1740 -6.2240 1.6499 H 1 noname 0.0234 54 H21 -1.9156 -0.1014 4.1316 H 1 noname 0.0853 55 H22 -2.4722 -4.4222 4.5882 H 1 noname 0.0637 56 H23 -3.9211 -4.0387 6.6192 H 1 noname 0.0656 57 H24 -4.0235 -1.4833 8.4382 H 1 noname 0.1257 58 H25 -5.4498 -1.4833 7.4254 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 26 28 2 31 26 29 1 32 28 30 1 33 29 31 2 34 30 32 2 35 31 32 1 36 32 33 1 37 4 34 1 38 6 35 1 39 10 36 1 40 12 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 15 41 1 45 16 42 1 46 16 43 1 47 17 44 1 48 17 45 1 49 20 46 1 50 21 47 1 51 24 48 1 52 24 49 1 53 25 50 1 54 27 51 1 55 27 52 1 56 27 53 1 57 28 54 1 58 29 55 1 59 31 56 1 60 33 57 1 61 33 58 1 @SUBSTRUCTURE 1 noname 1