@MOLECULE 91618081 67 71 1 SMALL USER_CHARGES @ATOM 1 P1 8.7149 1.9761 3.3019 P 1 noname 0.0162 2 F1 0.1664 0.2434 3.4467 F 1 noname -0.2392 3 F2 -1.1050 2.4504 -0.5674 F 1 noname -0.2424 4 O1 3.4856 1.0040 4.8535 O.3 1 noname -0.3327 5 O2 4.0052 3.0990 3.8825 O.3 1 noname -0.3436 6 O3 1.5183 -2.5316 1.5220 O.3 1 noname -0.3896 7 O4 5.4596 -0.9384 4.9786 O.2 1 noname -0.2766 8 O5 7.2013 1.6932 3.3252 O.3 1 noname -0.1489 9 O6 -5.1209 0.4422 1.2033 O.2 1 noname -0.3030 10 O7 8.9875 3.2439 2.4713 O.3 1 noname -0.1643 11 O8 9.4510 0.7802 2.6698 O.3 1 noname -0.1643 12 O9 9.1871 2.1735 4.6479 O.2 1 noname -0.1964 13 C1 3.3938 -0.2242 2.7054 C.3 1 noname 0.0124 14 C2 2.4659 0.8998 2.1186 C.3 1 noname -0.0239 15 C3 1.2552 0.4113 1.2609 C.3 1 noname 0.0033 16 C4 4.2818 0.6974 3.6679 C.3 1 noname 0.1637 17 C5 0.3057 -0.4281 2.2307 C.3 1 noname 0.1521 18 C6 4.3361 2.0871 2.9189 C.3 1 noname 0.0982 19 C7 3.3896 2.0443 1.6886 C.3 1 noname -0.0194 20 C8 2.5402 -1.3458 3.3770 C.3 1 noname -0.0148 21 C9 1.1926 -1.7032 2.6441 C.3 1 noname 0.0902 22 C10 -1.2378 -0.5791 1.7255 C.3 1 noname 0.0470 23 C11 0.5424 1.6078 0.6050 C.3 1 noname -0.0114 24 C12 4.2572 -0.9943 1.6452 C.3 1 noname -0.0559 25 C13 -0.7122 1.1984 -0.1468 C.3 1 noname 0.1230 26 C14 5.5479 0.0717 4.2421 C.2 1 noname 0.1773 27 C15 3.5267 2.4155 5.0609 C.3 1 noname 0.1645 28 C16 -1.6669 0.4775 0.7135 C.2 1 noname -0.0050 29 C17 -1.4708 -1.9846 1.0951 C.3 1 noname -0.0490 30 C18 -2.2395 -0.5714 2.8493 C.2 1 noname -0.0375 31 C19 6.9532 0.5388 4.0816 C.3 1 noname 0.1241 32 C20 2.1253 2.9207 5.4098 C.3 1 noname -0.0107 33 C21 4.5365 2.6798 6.1795 C.3 1 noname -0.0107 34 C22 -2.9743 0.8312 0.5974 C.2 1 noname 0.0334 35 C23 -3.5077 -0.1324 2.7084 C.2 1 noname 0.0176 36 C24 -3.9103 0.3636 1.4883 C.2 1 noname 0.0668 37 H1 1.9616 1.4632 2.9090 H 1 noname 0.0314 38 H2 1.6193 -0.2084 0.4345 H 1 noname 0.0341 39 H3 5.2799 2.3426 2.4359 H 1 noname 0.0640 40 H4 2.8192 2.9717 1.6366 H 1 noname 0.0297 41 H5 3.9417 1.7751 0.7881 H 1 noname 0.0297 42 H6 2.3300 -1.0725 4.4110 H 1 noname 0.0301 43 H7 3.1458 -2.2476 3.4673 H 1 noname 0.0301 44 H8 0.6437 -2.3442 3.3357 H 1 noname 0.0634 45 H9 0.2850 2.3409 1.3695 H 1 noname 0.0303 46 H10 1.2311 2.1117 -0.0731 H 1 noname 0.0303 47 H11 4.8626 -1.7483 2.1482 H 1 noname 0.0237 48 H12 3.5995 -1.4786 0.9235 H 1 noname 0.0237 49 H13 4.9094 -0.2908 1.1276 H 1 noname 0.0237 50 H14 -0.4680 0.6149 -1.0343 H 1 noname 0.0709 51 H15 -2.5060 -2.0671 0.7639 H 1 noname 0.0244 52 H16 -1.2647 -2.7548 1.8383 H 1 noname 0.0244 53 H17 -0.8049 -2.1152 0.2422 H 1 noname 0.0244 54 H18 -1.9863 -0.8881 3.7531 H 1 noname 0.0587 55 H19 2.0574 -3.2925 1.8232 H 1 noname 0.2105 56 H20 7.4164 0.6409 5.0630 H 1 noname 0.0661 57 H21 7.5349 -0.2879 3.6739 H 1 noname 0.0661 58 H22 2.1567 3.9987 5.5682 H 1 noname 0.0285 59 H23 4.5970 3.7516 6.3686 H 1 noname 0.0285 60 H24 4.2157 2.1684 7.0870 H 1 noname 0.0285 61 H25 5.5163 2.3079 5.8799 H 1 noname 0.0285 62 H26 1.4429 2.6936 4.5908 H 1 noname 0.0285 63 H27 1.7780 2.4298 6.3189 H 1 noname 0.0285 64 H28 -3.2937 1.4834 -0.0859 H 1 noname 0.0664 65 H29 -4.1429 -0.1513 3.4735 H 1 noname 0.0660 66 H30 8.6661 3.1096 1.5552 H 1 noname 0.2283 67 H31 9.1297 0.6459 1.7538 H 1 noname 0.2283 @BOND 1 1 8 1 2 1 10 1 3 1 11 1 4 1 12 2 5 17 2 1 6 25 3 1 7 4 16 1 8 4 27 1 9 5 18 1 10 5 27 1 11 21 6 1 12 6 55 1 13 7 26 2 14 8 31 1 15 9 36 2 16 10 66 1 17 11 67 1 18 13 14 1 19 13 16 1 20 13 20 1 21 13 24 1 22 14 15 1 23 14 19 1 24 14 37 1 25 15 17 1 26 15 23 1 27 15 38 1 28 16 18 1 29 16 26 1 30 17 21 1 31 17 22 1 32 18 19 1 33 18 39 1 34 19 40 1 35 19 41 1 36 20 21 1 37 20 42 1 38 20 43 1 39 21 44 1 40 22 28 1 41 22 29 1 42 22 30 1 43 23 25 1 44 23 45 1 45 23 46 1 46 24 47 1 47 24 48 1 48 24 49 1 49 25 28 1 50 25 50 1 51 26 31 1 52 27 32 1 53 27 33 1 54 28 34 2 55 29 51 1 56 29 52 1 57 29 53 1 58 30 35 2 59 30 54 1 60 31 56 1 61 31 57 1 62 32 58 1 63 32 62 1 64 32 63 1 65 33 59 1 66 33 60 1 67 33 61 1 68 34 36 1 69 34 64 1 70 35 36 1 71 35 65 1 @SUBSTRUCTURE 1 noname 1