@MOLECULE 68748835 66 71 1 SMALL USER_CHARGES @ATOM 1 F1 5.4698 9.4229 -8.1320 F 1 noname -0.1696 2 F2 4.2411 9.7031 -9.9824 F 1 noname -0.1696 3 F3 3.3439 10.1063 -7.9712 F 1 noname -0.1696 4 O1 7.0244 10.9000 -16.1853 O.2 1 noname -0.2707 5 O2 3.0716 6.8100 -11.2843 O.2 1 noname -0.2884 6 O3 -0.5513 9.4200 -13.3344 O.2 1 noname -0.2938 7 N1 2.4603 7.7360 -9.1362 N.3 1 noname -0.0557 8 N2 7.2044 10.1162 -18.4373 N.3 1 noname -0.1092 9 N3 0.9111 7.7241 -12.6075 N.3 1 noname -0.0682 10 N4 2.0577 11.3497 -15.8626 N.2 1 noname -0.2335 11 N5 6.6280 9.2838 -20.6486 N.2 1 noname -0.2301 12 C1 5.0654 9.9705 -17.4424 C.3 1 noname 0.0819 13 C2 -0.1732 7.3980 -8.8030 C.3 1 noname 0.0017 14 C3 4.7293 8.9025 -16.3810 C.3 1 noname -0.0074 15 C4 4.1200 11.1910 -17.2908 C.3 1 noname 0.0084 16 C5 1.2227 7.9010 -8.2960 C.3 1 noname 0.0216 17 C6 -0.2026 7.2254 -10.3613 C.3 1 noname -0.0204 18 C7 0.9072 8.0014 -11.1378 C.3 1 noname 0.0889 19 C8 3.5261 9.4480 -15.7766 C.2 1 noname 0.0011 20 C9 5.0693 9.4662 -18.8221 C.2 1 noname 0.0095 21 C10 3.1839 10.7024 -16.2858 C.2 1 noname 0.0231 22 C11 6.5322 10.4022 -17.2209 C.2 1 noname 0.1410 23 C12 2.2505 7.4420 -10.5852 C.2 1 noname 0.0542 24 C13 -0.4920 6.1236 -8.1660 C.2 1 noname -0.0529 25 C14 6.3644 9.6111 -19.3455 C.2 1 noname 0.0451 26 C15 1.4829 7.3528 -6.8915 C.3 1 noname -0.0485 27 C16 2.7276 8.8313 -14.8028 C.2 1 noname 0.0074 28 C17 3.7521 7.8530 -8.5834 C.3 1 noname 0.1022 29 C18 1.5449 9.4969 -14.3872 C.2 1 noname 0.0250 30 C19 4.0264 8.9530 -19.6538 C.2 1 noname -0.0258 31 C20 0.5831 8.9058 -13.4398 C.2 1 noname 0.0232 32 C21 1.2215 10.7765 -14.9374 C.2 1 noname 0.0398 33 C22 -1.6325 6.0054 -7.3803 C.2 1 noname -0.0559 34 C23 0.3450 5.0284 -8.3454 C.2 1 noname -0.0559 35 C24 4.2137 9.3092 -8.6695 C.3 1 noname 0.4015 36 C25 4.3175 8.6243 -21.0031 C.2 1 noname -0.0283 37 C26 5.6469 8.8048 -21.4829 C.2 1 noname 0.0034 38 C27 -1.9360 4.7920 -6.7739 C.2 1 noname -0.0602 39 C28 0.0415 3.8150 -7.7390 C.2 1 noname -0.0602 40 C29 -1.0990 3.6969 -6.9532 C.2 1 noname -0.0615 41 H1 -0.9158 8.1184 -8.4599 H 1 noname 0.0369 42 H2 4.4924 7.9605 -16.8757 H 1 noname 0.0331 43 H3 5.4865 8.7482 -15.6123 H 1 noname 0.0331 44 H4 3.5908 11.3595 -18.2287 H 1 noname 0.0346 45 H5 4.5864 12.1123 -16.9418 H 1 noname 0.0346 46 H6 1.1358 8.9811 -8.1776 H 1 noname 0.0475 47 H7 -1.1823 7.5160 -10.7406 H 1 noname 0.0294 48 H8 -0.0550 6.1730 -10.6040 H 1 noname 0.0294 49 H9 0.8602 9.0710 -10.8821 H 1 noname 0.0566 50 H10 0.5866 7.4723 -6.2829 H 1 noname 0.0247 51 H11 1.7399 6.2955 -6.9560 H 1 noname 0.0247 52 H12 2.3077 7.9000 -6.4349 H 1 noname 0.0247 53 H13 8.1503 10.2677 -18.5898 H 1 noname 0.1386 54 H14 2.9895 7.9297 -14.4043 H 1 noname 0.0634 55 H15 3.7304 7.5398 -7.5396 H 1 noname 0.0529 56 H16 4.4436 7.2192 -9.1386 H 1 noname 0.0529 57 H17 1.1100 6.8515 -12.9815 H 1 noname 0.1321 58 H18 3.0852 8.8248 -19.2823 H 1 noname 0.0627 59 H19 0.3734 11.2610 -14.6436 H 1 noname 0.0847 60 H20 -2.2467 6.8090 -7.2487 H 1 noname 0.0625 61 H21 1.1819 5.1151 -8.9220 H 1 noname 0.0625 62 H22 3.5878 8.2650 -21.6188 H 1 noname 0.0638 63 H23 5.8717 8.5771 -22.4515 H 1 noname 0.0839 64 H24 -2.7729 4.7053 -6.1973 H 1 noname 0.0622 65 H25 0.6557 3.0114 -7.8705 H 1 noname 0.0622 66 H26 -1.3217 2.8065 -6.5082 H 1 noname 0.0622 @BOND 1 1 35 1 2 2 35 1 3 3 35 1 4 4 22 2 5 5 23 2 6 6 31 2 7 7 16 1 8 7 23 1 9 7 28 1 10 8 22 1 11 8 25 1 12 8 53 1 13 18 9 1 14 9 31 1 15 9 57 1 16 10 21 1 17 10 32 2 18 11 25 1 19 11 37 2 20 12 14 1 21 12 15 1 22 12 20 1 23 12 22 1 24 13 16 1 25 13 17 1 26 13 24 1 27 13 41 1 28 14 19 1 29 14 42 1 30 14 43 1 31 15 21 1 32 15 44 1 33 15 45 1 34 16 26 1 35 16 46 1 36 17 18 1 37 17 47 1 38 17 48 1 39 18 23 1 40 18 49 1 41 19 21 2 42 19 27 1 43 20 25 2 44 20 30 1 45 24 33 2 46 24 34 1 47 26 50 1 48 26 51 1 49 26 52 1 50 27 29 2 51 27 54 1 52 28 35 1 53 28 55 1 54 28 56 1 55 29 31 1 56 29 32 1 57 30 36 2 58 30 58 1 59 32 59 1 60 33 38 1 61 33 60 1 62 34 39 2 63 34 61 1 64 36 37 1 65 36 62 1 66 37 63 1 67 38 40 2 68 38 64 1 69 39 40 1 70 39 65 1 71 40 66 1 @SUBSTRUCTURE 1 noname 1