@MOLECULE 71811910 84 88 1 SMALL USER_CHARGES @ATOM 1 F1 3.7136 7.3997 1.9518 F 1 noname -0.1966 2 F2 2.3470 5.7415 2.1524 F 1 noname -0.1966 3 O1 7.6129 9.5580 1.5380 O.2 1 noname -0.2998 4 O2 14.3454 7.4635 -3.1574 O.2 1 noname -0.2865 5 O3 4.4960 4.3301 2.1446 O.2 1 noname -0.2721 6 N1 5.7768 5.3694 3.5449 N.3 1 noname -0.0531 7 N2 12.4905 10.2049 -3.7561 N.1 1 noname -0.1796 8 C1 9.2186 6.7114 3.0061 C.3 1 noname -0.0129 9 C2 9.9801 6.1151 1.6880 C.3 1 noname -0.0042 10 C3 7.7967 7.2838 2.4519 C.3 1 noname 0.0325 11 C4 6.7418 7.6576 3.6324 C.3 1 noname -0.0115 12 C5 6.4123 6.3282 4.4383 C.3 1 noname 0.0292 13 C6 9.0329 5.5863 4.1066 C.3 1 noname -0.0445 14 C7 7.7463 5.6522 4.9735 C.3 1 noname -0.0335 15 C8 10.0230 7.1070 0.5272 C.2 1 noname -0.0268 16 C9 10.9943 6.9164 -0.6571 C.3 1 noname 0.0128 17 C10 11.4351 5.6679 2.1000 C.3 1 noname -0.0432 18 C11 6.7989 9.0412 4.4282 C.3 1 noname -0.0428 19 C12 12.4204 6.4541 -0.1173 C.3 1 noname -0.0162 20 C13 5.5291 6.5294 5.7374 C.3 1 noname -0.0336 21 C14 6.2764 9.0404 5.9244 C.3 1 noname -0.0349 22 C15 12.3300 5.2801 0.9117 C.3 1 noname -0.0475 23 C16 10.0600 7.8668 3.7453 C.3 1 noname -0.0581 24 C17 8.1889 8.4369 1.5121 C.2 1 noname 0.0961 25 C18 5.1301 7.9800 6.1141 C.3 1 noname -0.0463 26 C19 9.2630 4.7684 1.1876 C.3 1 noname -0.0553 27 C20 9.1505 8.1699 0.5380 C.2 1 noname 0.0273 28 C21 13.5496 6.2602 -1.2324 C.3 1 noname 0.0327 29 C22 10.3303 5.9513 -1.7077 C.3 1 noname -0.0520 30 C23 11.2756 8.0915 -1.5416 C.2 1 noname 0.0076 31 C24 5.8052 10.4707 6.3339 C.3 1 noname -0.0599 32 C25 7.3943 8.8089 6.9844 C.3 1 noname -0.0599 33 C26 13.4671 7.3610 -2.2605 C.2 1 noname 0.1317 34 C27 12.3939 8.2674 -2.2717 C.2 1 noname 0.0778 35 C28 14.9778 6.2417 -0.6181 C.3 1 noname -0.0523 36 C29 13.5197 4.8879 -1.9541 C.3 1 noname -0.0523 37 C30 4.5685 5.3572 2.8496 C.2 1 noname 0.0738 38 C31 3.4148 6.3162 2.7464 C.3 1 noname 0.3165 39 C32 12.4515 9.2945 -3.0470 C.1 1 noname 0.0849 40 C33 2.6954 6.7780 4.0231 C.3 1 noname 0.0083 41 H1 7.2345 6.4506 1.7740 H 1 noname 0.0395 42 H2 5.8501 7.8284 3.0337 H 1 noname 0.0329 43 H3 9.0281 4.5669 3.7635 H 1 noname 0.0273 44 H4 9.9299 5.5538 4.7382 H 1 noname 0.0273 45 H5 7.5147 4.6103 5.2833 H 1 noname 0.0286 46 H6 8.1018 6.1717 5.8578 H 1 noname 0.0286 47 H7 11.4042 4.8051 2.7740 H 1 noname 0.0276 48 H8 12.0083 6.4363 2.6281 H 1 noname 0.0276 49 H9 6.2082 9.7582 3.8263 H 1 noname 0.0276 50 H10 7.7954 9.4747 4.3404 H 1 noname 0.0276 51 H11 12.7433 7.3171 0.4889 H 1 noname 0.0325 52 H12 4.6533 5.8710 5.7001 H 1 noname 0.0286 53 H13 6.0408 6.1610 6.6216 H 1 noname 0.0286 54 H14 11.9813 4.3644 0.4418 H 1 noname 0.0270 55 H15 13.3093 5.0658 1.3443 H 1 noname 0.0270 56 H16 9.5523 8.2316 4.6376 H 1 noname 0.0236 57 H17 10.3023 8.7377 3.1269 H 1 noname 0.0236 58 H18 11.0164 7.5326 4.1542 H 1 noname 0.0236 59 H19 4.2493 8.2833 5.5605 H 1 noname 0.0273 60 H20 4.7918 7.9482 7.1592 H 1 noname 0.0273 61 H21 9.7994 4.2353 0.4449 H 1 noname 0.0239 62 H22 8.2503 4.8891 0.8046 H 1 noname 0.0239 63 H23 9.2182 3.9651 1.9066 H 1 noname 0.0239 64 H24 9.1195 8.8320 -0.1873 H 1 noname 0.0660 65 H25 6.3110 4.5791 3.3782 H 1 noname 0.1318 66 H26 10.8891 5.8740 -2.6433 H 1 noname 0.0242 67 H27 9.3293 6.2959 -1.9845 H 1 noname 0.0242 68 H28 10.2440 4.9356 -1.4064 H 1 noname 0.0242 69 H29 10.5554 8.7506 -1.6801 H 1 noname 0.0600 70 H30 7.0082 8.6020 7.9968 H 1 noname 0.0236 71 H31 8.0717 8.0265 6.6755 H 1 noname 0.0236 72 H32 7.9972 9.7164 7.0181 H 1 noname 0.0236 73 H33 5.4491 10.4549 7.3640 H 1 noname 0.0236 74 H34 4.9976 10.7898 5.6751 H 1 noname 0.0236 75 H35 6.6399 11.1665 6.2488 H 1 noname 0.0236 76 H36 14.3208 4.8479 -2.6921 H 1 noname 0.0240 77 H37 12.5591 4.7608 -2.4534 H 1 noname 0.0240 78 H38 13.6580 4.0904 -1.2241 H 1 noname 0.0240 79 H39 15.7129 6.1079 -1.4116 H 1 noname 0.0240 80 H40 15.0568 5.4192 0.0928 H 1 noname 0.0240 81 H41 15.1648 7.1849 -0.1048 H 1 noname 0.0240 82 H42 2.4644 5.9119 4.6433 H 1 noname 0.0297 83 H43 1.7712 7.2895 3.7546 H 1 noname 0.0297 84 H44 3.3404 7.4600 4.5771 H 1 noname 0.0297 @BOND 1 1 38 1 2 2 38 1 3 3 24 2 4 4 33 2 5 5 37 2 6 12 6 1 7 6 37 1 8 6 65 1 9 7 39 3 10 8 9 1 11 8 10 1 12 8 13 1 13 8 23 1 14 9 15 1 15 9 17 1 16 9 26 1 17 10 11 1 18 10 24 1 19 10 41 1 20 11 12 1 21 11 18 1 22 11 42 1 23 12 14 1 24 12 20 1 25 13 14 1 26 13 43 1 27 13 44 1 28 14 45 1 29 14 46 1 30 15 16 1 31 15 27 2 32 16 19 1 33 16 29 1 34 16 30 1 35 17 22 1 36 17 47 1 37 17 48 1 38 18 21 1 39 18 49 1 40 18 50 1 41 19 22 1 42 19 28 1 43 19 51 1 44 20 25 1 45 20 52 1 46 20 53 1 47 21 25 1 48 21 31 1 49 21 32 1 50 22 54 1 51 22 55 1 52 23 56 1 53 23 57 1 54 23 58 1 55 24 27 1 56 25 59 1 57 25 60 1 58 26 61 1 59 26 62 1 60 26 63 1 61 27 64 1 62 28 33 1 63 28 35 1 64 28 36 1 65 29 66 1 66 29 67 1 67 29 68 1 68 30 34 2 69 30 69 1 70 31 73 1 71 31 74 1 72 31 75 1 73 32 70 1 74 32 71 1 75 32 72 1 76 33 34 1 77 34 39 1 78 35 79 1 79 35 80 1 80 35 81 1 81 36 76 1 82 36 77 1 83 36 78 1 84 37 38 1 85 38 40 1 86 40 82 1 87 40 83 1 88 40 84 1 @SUBSTRUCTURE 1 noname 1