@MOLECULE 91800111 57 59 1 SMALL USER_CHARGES @ATOM 1 F1 7.1508 -3.1547 12.0298 F 1 noname -0.1684 2 F2 5.3298 -1.8978 11.6890 F 1 noname -0.1684 3 F3 6.6489 -2.4477 9.9657 F 1 noname -0.1684 4 O1 2.0996 -4.4050 11.6450 O.3 1 noname -0.2640 5 O2 1.3035 1.1359 17.6535 O.2 1 noname -0.2965 6 O3 4.2405 -3.8555 10.0257 O.3 1 noname -0.2585 7 N1 -2.7244 1.2054 18.8999 N.3 1 noname -0.1361 8 N2 -0.5725 -4.4570 14.1835 N.3 1 noname -0.3116 9 N3 -0.1958 2.0552 19.0464 N.3 1 noname -0.0873 10 C1 -3.2248 -0.2761 17.2835 C.2 1 noname -0.0518 11 C2 -4.5107 -0.0175 17.9206 C.3 1 noname 0.0177 12 C3 -2.2151 0.4868 17.8969 C.2 1 noname -0.0031 13 C4 -1.2413 -2.1621 14.6893 C.3 1 noname 0.0114 14 C5 -1.5905 -1.2482 15.7730 C.2 1 noname -0.0741 15 C6 -0.9221 -3.5418 15.2686 C.3 1 noname 0.0081 16 C7 -4.0695 0.8131 19.1469 C.3 1 noname 0.0041 17 C8 -2.9563 -1.1324 16.1823 C.2 1 noname -0.0503 18 C9 -0.8629 0.4256 17.4685 C.2 1 noname -0.0265 19 C10 -0.5612 -0.4840 16.4070 C.2 1 noname -0.0296 20 C11 -2.1464 -4.0778 16.0134 C.3 1 noname -0.0494 21 C12 0.5974 -3.9447 13.4718 C.3 1 noname 0.0195 22 C13 0.1218 1.2132 18.0535 C.2 1 noname 0.0086 23 C14 0.9633 -4.9025 12.3362 C.3 1 noname 0.0660 24 C15 2.4225 -5.2501 10.6430 C.2 1 noname 0.0259 25 C16 3.5086 -4.9713 9.8215 C.2 1 noname 0.0254 26 C17 1.6688 -6.3989 10.4327 C.2 1 noname -0.0222 27 C18 3.8410 -5.8415 8.7898 C.2 1 noname -0.0218 28 C19 2.0012 -7.2691 9.4010 C.2 1 noname -0.0632 29 C20 3.0873 -6.9904 8.5795 C.2 1 noname -0.0635 30 C21 5.2992 -4.1424 10.9276 C.3 1 noname 0.1491 31 C22 6.1287 -2.8778 11.1590 C.3 1 noname 0.4120 32 H1 -5.1235 0.6006 17.2644 H 1 noname 0.0329 33 H2 -5.0840 -0.9184 18.1396 H 1 noname 0.0329 34 H3 -2.0802 -2.2435 13.9981 H 1 noname 0.0332 35 H4 -0.3691 -1.7802 14.1587 H 1 noname 0.0332 36 H5 -0.0832 -3.4604 15.9598 H 1 noname 0.0465 37 H6 -4.6973 1.7003 19.2297 H 1 noname 0.0435 38 H7 -4.0918 0.1741 20.0296 H 1 noname 0.0435 39 H8 -3.7017 -1.6404 15.7062 H 1 noname 0.0629 40 H9 -2.1944 1.0648 19.7000 H 1 noname 0.1281 41 H10 0.4048 -0.5896 16.0968 H 1 noname 0.0634 42 H11 -0.3593 -5.3785 14.5704 H 1 noname 0.1225 43 H12 -2.4071 -3.3955 16.8224 H 1 noname 0.0246 44 H13 -2.9853 -4.1592 15.3222 H 1 noname 0.0246 45 H14 -1.9190 -5.0607 16.4261 H 1 noname 0.0246 46 H15 0.3700 -2.9618 13.0591 H 1 noname 0.0452 47 H16 1.4363 -3.8633 14.1630 H 1 noname 0.0452 48 H17 0.1244 -4.9839 11.6450 H 1 noname 0.0585 49 H18 1.1907 -5.8854 12.7489 H 1 noname 0.0585 50 H19 -1.1128 2.1151 19.3568 H 1 noname 0.1274 51 H20 0.4914 2.6048 19.4546 H 1 noname 0.1274 52 H21 0.8718 -6.6035 11.0355 H 1 noname 0.0651 53 H22 4.6380 -5.6370 8.1870 H 1 noname 0.0651 54 H23 1.4482 -8.1121 9.2467 H 1 noname 0.0623 55 H24 3.3313 -7.6289 7.8225 H 1 noname 0.0623 56 H25 4.8856 -4.4843 11.8764 H 1 noname 0.0667 57 H26 5.9344 -4.9216 10.5063 H 1 noname 0.0667 @BOND 1 1 31 1 2 2 31 1 3 3 31 1 4 4 23 1 5 4 24 1 6 5 22 2 7 6 25 1 8 6 30 1 9 7 12 1 10 7 16 1 11 7 40 1 12 15 8 1 13 8 21 1 14 8 42 1 15 9 22 1 16 9 50 1 17 9 51 1 18 10 11 1 19 10 12 2 20 10 17 1 21 11 16 1 22 11 32 1 23 11 33 1 24 12 18 1 25 13 14 1 26 13 15 1 27 13 34 1 28 13 35 1 29 14 17 2 30 14 19 1 31 15 20 1 32 15 36 1 33 16 37 1 34 16 38 1 35 17 39 1 36 18 19 2 37 18 22 1 38 19 41 1 39 20 43 1 40 20 44 1 41 20 45 1 42 21 23 1 43 21 46 1 44 21 47 1 45 23 48 1 46 23 49 1 47 24 25 1 48 24 26 2 49 25 27 2 50 26 28 1 51 26 52 1 52 27 29 1 53 27 53 1 54 28 29 2 55 28 54 1 56 29 55 1 57 30 31 1 58 30 56 1 59 30 57 1 @SUBSTRUCTURE 1 noname 1