@MOLECULE 174488 69 74 1 SMALL USER_CHARGES @ATOM 1 F1 6.2953 3.1986 3.1984 F 1 noname -0.1625 2 C1 5.0835 2.7778 2.9820 C.2 1 noname 0.0405 3 C2 4.5655 2.8556 1.6508 C.2 1 noname 0.0124 4 C3 4.3372 2.2610 4.0869 C.2 1 noname 0.0024 5 C4 3.2342 2.4006 1.4218 C.2 1 noname -0.0079 6 C5 5.3767 3.3857 0.5587 C.3 1 noname 0.0237 7 C6 3.0110 1.8053 3.8378 C.2 1 noname -0.0158 8 C7 2.4388 1.8772 2.5085 C.2 1 noname -0.0301 9 N1 5.1698 4.8292 0.4542 N.3 1 noname -0.3097 10 C8 1.0960 1.4789 2.2284 C.2 1 noname 0.0302 11 C9 5.9822 5.3599 -0.6394 C.3 1 noname 0.0072 12 N2 0.7518 1.0350 0.9655 N.2 1 noname -0.2035 13 C10 0.0650 1.5862 3.2202 C.2 1 noname -0.0094 14 C11 5.7657 6.8706 -0.7488 C.3 1 noname -0.0363 15 C12 5.0665 5.9247 -1.7273 C.3 1 noname -0.0363 16 C13 -0.5105 0.6987 0.5896 C.2 1 noname 0.0514 17 C14 -1.2408 1.2289 2.8931 C.2 1 noname -0.0134 18 N3 -0.8188 0.3358 -0.6943 N.2 1 noname -0.2299 19 C15 -1.5276 0.7781 1.5782 C.2 1 noname -0.0109 20 C16 -2.0964 0.0111 -1.0719 C.2 1 noname 0.0954 21 C17 -2.8175 0.4238 1.1528 C.2 1 noname 0.0567 22 N4 -3.0416 0.0587 -0.1172 N.2 1 noname -0.2366 23 N5 -2.5562 -0.3268 -2.3181 N.3 1 noname -0.0528 24 N6 -3.9077 0.5330 1.8800 N.3 1 noname -0.0852 25 C18 -2.1345 0.4507 -3.4701 C.3 1 noname 0.0380 26 C19 -3.6029 -1.3421 -2.4429 C.3 1 noname 0.0299 27 C20 -4.3477 -0.5578 2.6955 C.3 1 noname 0.0365 28 C21 -4.6763 1.7023 1.6114 C.3 1 noname 0.0284 29 C22 -3.3348 0.8348 -4.3965 C.3 1 noname 0.0625 30 C23 -1.1063 -0.2976 -4.3340 C.3 1 noname -0.0468 31 C24 -4.8601 -0.7433 -3.1417 C.3 1 noname 0.0600 32 C25 -5.9158 -0.6394 2.7613 C.3 1 noname 0.0625 33 C26 -3.7856 -0.3967 4.1093 C.3 1 noname -0.0469 34 C27 -6.0486 1.2192 1.0313 C.3 1 noname 0.0599 35 O1 -4.6530 0.5181 -3.8522 O.3 1 noname -0.3783 36 O2 -6.6378 0.0281 1.6679 O.3 1 noname -0.3783 37 H1 4.7660 2.2159 5.0880 H 1 noname 0.0653 38 H2 2.8234 2.4530 0.4135 H 1 noname 0.0634 39 H3 6.4190 3.2363 0.8404 H 1 noname 0.0479 40 H4 4.9922 2.9448 -0.3610 H 1 noname 0.0479 41 H5 2.4319 1.4001 4.6675 H 1 noname 0.0630 42 H6 4.5601 5.3753 1.0459 H 1 noname 0.1228 43 H7 6.8349 4.6825 -0.5939 H 1 noname 0.0464 44 H8 0.2753 1.9416 4.2289 H 1 noname 0.0645 45 H9 5.1285 7.3128 0.0170 H 1 noname 0.0283 46 H10 6.6014 7.4388 -1.1573 H 1 noname 0.0283 47 H11 5.4709 5.9093 -2.7394 H 1 noname 0.0283 48 H12 3.9980 5.7833 -1.5651 H 1 noname 0.0283 49 H13 -2.0217 1.3006 3.6501 H 1 noname 0.0632 50 H14 -1.6840 1.3170 -2.9856 H 1 noname 0.0493 51 H15 -3.1900 -2.1055 -3.1023 H 1 noname 0.0459 52 H16 -3.8828 -1.5980 -1.4210 H 1 noname 0.0459 53 H17 -3.9250 -1.4316 2.1996 H 1 noname 0.0492 54 H18 -4.8492 2.1723 2.5795 H 1 noname 0.0459 55 H19 -4.1351 2.2405 0.8332 H 1 noname 0.0459 56 H20 -3.3338 1.9213 -4.4840 H 1 noname 0.0582 57 H21 -3.2570 0.2160 -5.2905 H 1 noname 0.0582 58 H22 -0.3963 -0.8143 -3.6882 H 1 noname 0.0247 59 H23 -1.6205 -1.0241 -4.9632 H 1 noname 0.0247 60 H24 -0.5730 0.4150 -4.9632 H 1 noname 0.0247 61 H25 -5.1467 -1.4456 -3.9245 H 1 noname 0.0580 62 H26 -5.5664 -0.4905 -2.3510 H 1 noname 0.0580 63 H27 -6.1800 -1.6910 2.6498 H 1 noname 0.0582 64 H28 -6.2211 -0.0923 3.6531 H 1 noname 0.0582 65 H29 -3.6121 -1.3804 4.5457 H 1 noname 0.0247 66 H30 -2.8451 0.1525 4.0660 H 1 noname 0.0247 67 H31 -4.4991 0.1525 4.7236 H 1 noname 0.0247 68 H32 -6.7682 2.0123 1.2344 H 1 noname 0.0580 69 H33 -5.8588 0.9053 0.0049 H 1 noname 0.0580 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 6 9 1 9 7 8 1 10 8 10 1 11 9 11 1 12 10 12 2 13 10 13 1 14 11 14 1 15 11 15 1 16 12 16 1 17 13 17 2 18 14 15 1 19 16 18 2 20 16 19 1 21 17 19 1 22 18 20 1 23 19 21 2 24 20 22 2 25 20 23 1 26 21 24 1 27 21 22 1 28 25 23 1 29 23 26 1 30 27 24 1 31 24 28 1 32 25 29 1 33 25 30 1 34 26 31 1 35 27 32 1 36 27 33 1 37 28 34 1 38 29 35 1 39 31 35 1 40 32 36 1 41 34 36 1 42 4 37 1 43 5 38 1 44 6 39 1 45 6 40 1 46 7 41 1 47 9 42 1 48 11 43 1 49 13 44 1 50 14 45 1 51 14 46 1 52 15 47 1 53 15 48 1 54 17 49 1 55 25 50 1 56 26 51 1 57 26 52 1 58 27 53 1 59 28 54 1 60 28 55 1 61 29 56 1 62 29 57 1 63 30 58 1 64 30 59 1 65 30 60 1 66 31 61 1 67 31 62 1 68 32 63 1 69 32 64 1 70 33 65 1 71 33 66 1 72 33 67 1 73 34 68 1 74 34 69 1 @SUBSTRUCTURE 1 noname 1