@MOLECULE 174543 70 74 1 SMALL USER_CHARGES @ATOM 1 F1 7.5481 4.2908 -1.0625 F 1 noname -0.1622 2 C1 6.4514 4.9026 -1.6126 C.3 1 noname 0.4655 3 F2 5.3676 4.0680 -1.5192 F 1 noname -0.1622 4 F3 6.6987 5.1845 -2.9313 F 1 noname -0.1622 5 C2 6.1741 6.1426 -0.8935 C.2 1 noname 0.0945 6 O1 5.9209 6.1123 0.3302 O.2 1 noname -0.2584 7 N1 6.1910 7.3133 -1.5454 N.3 1 noname -0.0347 8 C3 5.8449 7.3647 -2.9113 C.3 1 noname 0.0309 9 C4 6.5549 8.4936 -0.8654 C.3 1 noname -0.0051 10 C5 5.9406 8.7420 -3.3861 C.2 1 noname -0.0396 11 C6 7.1580 9.2482 -3.9279 C.2 1 noname -0.0250 12 C7 4.8154 9.6229 -3.3211 C.2 1 noname -0.0426 13 C8 7.2434 10.6125 -4.3958 C.2 1 noname -0.0272 14 C9 4.8500 10.9774 -3.7782 C.2 1 noname -0.0505 15 C10 8.5015 11.0781 -4.8862 C.2 1 noname 0.0303 16 C11 6.0731 11.4638 -4.3222 C.2 1 noname -0.0331 17 N2 9.3967 10.1919 -5.4553 N.2 1 noname -0.2030 18 C12 8.8933 12.4512 -4.7470 C.2 1 noname -0.0090 19 C13 10.6399 10.5312 -5.8881 C.2 1 noname 0.0515 20 C14 10.1471 12.8555 -5.1988 C.2 1 noname -0.0133 21 N3 11.5221 9.6048 -6.3766 N.2 1 noname -0.2299 22 C15 11.0188 11.8957 -5.7763 C.2 1 noname -0.0105 23 C16 12.7802 9.9498 -6.7989 C.2 1 noname 0.0954 24 C17 12.3091 12.2075 -6.2328 C.2 1 noname 0.0567 25 N4 13.1118 11.2500 -6.7179 N.2 1 noname -0.2366 26 N5 13.7755 9.1320 -7.2670 N.3 1 noname -0.0528 27 N6 12.8857 13.3838 -6.1178 N.3 1 noname -0.0852 28 C18 14.0662 7.8906 -6.5715 C.3 1 noname 0.0380 29 C19 14.6461 9.6090 -8.3424 C.3 1 noname 0.0299 30 C20 12.7531 14.3608 -7.1552 C.3 1 noname 0.0365 31 C21 13.7850 13.4902 -5.0178 C.3 1 noname 0.0284 32 C22 15.5990 7.6911 -6.3321 C.3 1 noname 0.0625 33 C23 13.5551 6.6594 -7.3374 C.3 1 noname -0.0468 34 C24 16.1316 9.6237 -7.8727 C.3 1 noname 0.0600 35 C25 14.0575 15.2232 -7.3123 C.3 1 noname 0.0625 36 C26 11.5694 15.2787 -6.8430 C.3 1 noname -0.0469 37 C27 15.2128 13.7176 -5.6201 C.3 1 noname 0.0599 38 O2 16.4259 8.8476 -6.6686 O.3 1 noname -0.3783 39 O3 15.2899 14.6223 -6.7805 O.3 1 noname -0.3783 40 H1 6.6028 6.7852 -3.4385 H 1 noname 0.0486 41 H2 4.7966 7.0722 -2.9700 H 1 noname 0.0486 42 H3 6.5027 8.3242 0.2101 H 1 noname 0.0399 43 H4 7.5722 8.7724 -1.1403 H 1 noname 0.0399 44 H5 5.8712 9.2968 -1.1403 H 1 noname 0.0399 45 H6 8.0255 8.5907 -3.9846 H 1 noname 0.0633 46 H7 3.8839 9.2426 -2.9019 H 1 noname 0.0626 47 H8 3.9714 11.6192 -3.7139 H 1 noname 0.0622 48 H9 6.1137 12.4914 -4.6835 H 1 noname 0.0629 49 H10 8.2338 13.1921 -4.2950 H 1 noname 0.0645 50 H11 10.4400 13.9010 -5.1025 H 1 noname 0.0632 51 H12 13.5116 8.0342 -5.6442 H 1 noname 0.0493 52 H13 14.5579 8.8687 -9.1376 H 1 noname 0.0459 53 H14 14.3460 10.6412 -8.5229 H 1 noname 0.0459 54 H15 12.5639 13.7612 -8.0456 H 1 noname 0.0492 55 H16 13.4850 14.3867 -4.4752 H 1 noname 0.0459 56 H17 13.7627 12.5199 -4.5217 H 1 noname 0.0459 57 H18 15.7392 7.5633 -5.2588 H 1 noname 0.0582 58 H19 15.9299 6.9142 -7.0213 H 1 noname 0.0582 59 H20 13.2380 5.8956 -6.6273 H 1 noname 0.0247 60 H21 12.7105 6.9461 -7.9639 H 1 noname 0.0247 61 H22 14.3544 6.2637 -7.9639 H 1 noname 0.0247 62 H23 16.7113 9.1324 -8.6542 H 1 noname 0.0580 63 H24 16.3596 10.6512 -7.5893 H 1 noname 0.0580 64 H25 14.2470 15.3133 -8.3819 H 1 noname 0.0582 65 H26 13.9166 16.1183 -6.7065 H 1 noname 0.0582 66 H27 11.4541 15.3682 -5.7629 H 1 noname 0.0247 67 H28 11.7509 16.2642 -7.2719 H 1 noname 0.0247 68 H29 10.6601 14.8576 -7.2719 H 1 noname 0.0247 69 H30 15.7978 14.2218 -4.8509 H 1 noname 0.0580 70 H31 15.5417 12.7549 -6.0116 H 1 noname 0.0580 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 2 6 5 7 1 7 7 8 1 8 7 9 1 9 8 10 1 10 10 11 2 11 10 12 1 12 11 13 1 13 12 14 2 14 13 15 1 15 13 16 2 16 14 16 1 17 15 17 2 18 15 18 1 19 17 19 1 20 18 20 2 21 19 21 2 22 19 22 1 23 20 22 1 24 21 23 1 25 22 24 2 26 23 25 2 27 23 26 1 28 24 27 1 29 24 25 1 30 28 26 1 31 26 29 1 32 30 27 1 33 27 31 1 34 28 32 1 35 28 33 1 36 29 34 1 37 30 35 1 38 30 36 1 39 31 37 1 40 32 38 1 41 34 38 1 42 35 39 1 43 37 39 1 44 8 40 1 45 8 41 1 46 9 42 1 47 9 43 1 48 9 44 1 49 11 45 1 50 12 46 1 51 14 47 1 52 16 48 1 53 18 49 1 54 20 50 1 55 28 51 1 56 29 52 1 57 29 53 1 58 30 54 1 59 31 55 1 60 31 56 1 61 32 57 1 62 32 58 1 63 33 59 1 64 33 60 1 65 33 61 1 66 34 62 1 67 34 63 1 68 35 64 1 69 35 65 1 70 36 66 1 71 36 67 1 72 36 68 1 73 37 69 1 74 37 70 1 @SUBSTRUCTURE 1 noname 1