@MOLECULE 57331749 57 59 1 SMALL USER_CHARGES @ATOM 1 F1 -2.7144 3.7252 -5.3836 F 1 noname -0.1655 2 O1 6.8647 3.3483 -0.6801 O.3 1 noname -0.2129 3 O2 4.6571 3.3747 -0.2349 O.2 1 noname -0.2482 4 O3 4.2364 0.9716 0.7467 O.2 1 noname -0.2885 5 O4 2.0331 -0.2652 -2.4469 O.2 1 noname -0.2843 6 N1 3.9881 1.3408 -1.5974 N.3 1 noname -0.0616 7 N2 0.0960 -0.2172 -1.2290 N.3 1 noname 0.0237 8 C1 5.4093 1.6517 -1.6436 C.3 1 noname 0.1113 9 C2 5.5163 2.0781 -3.1340 C.3 1 noname -0.0248 10 C3 6.3997 0.5303 -1.1274 C.3 1 noname -0.0248 11 C4 7.6559 0.3230 -2.0212 C.3 1 noname -0.0510 12 C5 6.0432 0.9428 -4.0495 C.3 1 noname -0.0510 13 C6 7.3452 0.2431 -3.5471 C.3 1 noname -0.0531 14 C7 5.6233 2.8356 -0.8166 C.2 1 noname 0.1457 15 C8 3.5157 0.9678 -0.2745 C.2 1 noname 0.0489 16 C9 2.1220 0.5926 -0.2709 C.2 1 noname 0.0814 17 C10 1.4376 0.0148 -1.3841 C.2 1 noname 0.0693 18 C11 -0.5851 -0.0075 -0.0440 C.2 1 noname -0.0729 19 C12 1.4386 0.8583 0.9459 C.2 1 noname 0.0171 20 C13 0.0680 0.5463 1.1006 C.2 1 noname -0.0297 21 C14 -0.6394 -0.5597 -2.4077 C.3 1 noname 0.0360 22 C15 -1.9997 -0.3589 0.0397 C.3 1 noname -0.0198 23 C16 -0.6393 0.7766 2.3570 C.3 1 noname -0.0385 24 C17 -1.1639 0.6048 -3.1722 C.2 1 noname -0.0508 25 C18 -2.1382 -1.8088 0.5082 C.3 1 noname -0.0603 26 C19 -1.9213 0.3224 -4.3516 C.2 1 noname -0.0364 27 C20 -0.9338 1.9679 -2.7529 C.2 1 noname -0.0364 28 C21 -2.4628 1.4058 -5.1243 C.2 1 noname -0.0061 29 C22 -1.4675 3.0491 -3.5138 C.2 1 noname -0.0061 30 C23 -2.2231 2.7433 -4.6856 C.2 1 noname 0.0231 31 H1 5.8622 -0.4131 -1.0316 H 1 noname 0.0291 32 H2 6.7121 0.7619 -0.1091 H 1 noname 0.0291 33 H3 4.5396 2.4072 -3.4888 H 1 noname 0.0291 34 H4 6.2538 2.8796 -3.1762 H 1 noname 0.0291 35 H5 8.1787 -0.5811 -1.7090 H 1 noname 0.0267 36 H6 8.2754 1.2092 -1.8838 H 1 noname 0.0267 37 H7 5.2610 0.1968 -4.1901 H 1 noname 0.0267 38 H8 6.2109 1.3375 -5.0516 H 1 noname 0.0267 39 H9 7.3422 -0.8001 -3.8631 H 1 noname 0.0266 40 H10 8.1957 0.7188 -4.0355 H 1 noname 0.0266 41 H11 3.4108 1.3790 -2.3760 H 1 noname 0.1325 42 H12 7.1147 3.8135 0.1454 H 1 noname 0.2213 43 H13 1.9460 1.2822 1.7226 H 1 noname 0.0635 44 H14 -1.4641 -1.2211 -2.1420 H 1 noname 0.0490 45 H15 -0.0042 -1.0869 -3.1195 H 1 noname 0.0490 46 H16 -2.4967 0.3016 0.7503 H 1 noname 0.0323 47 H17 -2.4602 -0.2487 -0.9421 H 1 noname 0.0323 48 H18 -0.6007 1.8369 2.6066 H 1 noname 0.0280 49 H19 -1.6786 0.4658 2.2511 H 1 noname 0.0280 50 H20 -0.1664 0.1990 3.1513 H 1 noname 0.0280 51 H21 -3.1944 -2.0711 0.5708 H 1 noname 0.0234 52 H22 -1.6778 -1.9189 1.4900 H 1 noname 0.0234 53 H23 -1.6413 -2.4693 -0.2023 H 1 noname 0.0234 54 H24 -2.0763 -0.6428 -4.6427 H 1 noname 0.0627 55 H25 -0.3889 2.1570 -1.9116 H 1 noname 0.0627 56 H26 -3.0065 1.2235 -5.9678 H 1 noname 0.0653 57 H27 -1.3133 4.0160 -3.2281 H 1 noname 0.0653 @BOND 1 1 30 1 2 2 14 1 3 2 42 1 4 3 14 2 5 4 15 2 6 5 17 2 7 6 8 1 8 6 15 1 9 6 41 1 10 7 17 1 11 7 18 1 12 7 21 1 13 8 9 1 14 8 10 1 15 8 14 1 16 9 12 1 17 9 33 1 18 9 34 1 19 10 11 1 20 10 31 1 21 10 32 1 22 11 13 1 23 11 35 1 24 11 36 1 25 12 13 1 26 12 37 1 27 12 38 1 28 13 39 1 29 13 40 1 30 15 16 1 31 16 17 1 32 16 19 2 33 18 20 2 34 18 22 1 35 19 20 1 36 19 43 1 37 20 23 1 38 21 24 1 39 21 44 1 40 21 45 1 41 22 25 1 42 22 46 1 43 22 47 1 44 23 48 1 45 23 49 1 46 23 50 1 47 24 26 2 48 24 27 1 49 25 51 1 50 25 52 1 51 25 53 1 52 26 28 1 53 26 54 1 54 27 29 2 55 27 55 1 56 28 30 2 57 28 56 1 58 29 30 1 59 29 57 1 @SUBSTRUCTURE 1 noname 1