@MOLECULE 174551 71 76 1 SMALL USER_CHARGES @ATOM 1 F1 6.3400 3.1225 3.1540 F 1 noname -0.1625 2 C1 5.1219 2.7170 2.9431 C.2 1 noname 0.0406 3 C2 4.6084 2.7756 1.6092 C.2 1 noname 0.0125 4 C3 4.3647 2.2356 4.0565 C.2 1 noname 0.0025 5 C4 3.2704 2.3375 1.3860 C.2 1 noname -0.0078 6 C5 5.4308 3.2695 0.5085 C.3 1 noname 0.0307 7 C6 3.0319 1.7964 3.8133 C.2 1 noname -0.0158 8 C7 2.4641 1.8498 2.4812 C.2 1 noname -0.0301 9 N1 5.2542 4.6623 0.3782 N.3 1 noname -0.0762 10 C8 1.1157 1.4676 2.2059 C.2 1 noname 0.0302 11 C9 5.9150 5.3353 -0.5737 C.2 1 noname 0.0400 12 N2 0.7673 1.0031 0.9515 N.2 1 noname -0.2035 13 C10 0.0842 1.6123 3.1924 C.2 1 noname -0.0094 14 O1 6.6879 4.7283 -1.3461 O.2 1 noname -0.2955 15 C11 5.7321 6.7775 -0.7086 C.3 1 noname 0.0327 16 C12 -0.4995 0.6797 0.5792 C.2 1 noname 0.0514 17 C13 -1.2265 1.2695 2.8692 C.2 1 noname -0.0134 18 C14 6.5939 7.2951 -1.8621 C.3 1 noname -0.0414 19 C15 5.0917 7.0858 -2.0635 C.3 1 noname -0.0414 20 N3 -0.8106 0.2951 -0.6977 N.2 1 noname -0.2299 21 C16 -1.5175 0.7961 1.5632 C.2 1 noname -0.0109 22 C17 -2.0924 -0.0166 -1.0719 C.2 1 noname 0.0954 23 C18 -2.8120 0.4540 1.1417 C.2 1 noname 0.0567 24 N4 -3.0389 0.0662 -0.1210 N.2 1 noname -0.2366 25 N5 -2.5547 -0.3729 -2.3121 N.3 1 noname -0.0528 26 N6 -3.9020 0.5960 1.8636 N.3 1 noname -0.0852 27 C19 -2.1176 0.3735 -3.4788 C.3 1 noname 0.0380 28 C20 -3.6174 -1.3734 -2.4186 C.3 1 noname 0.0299 29 C21 -4.3616 -0.4703 2.7003 C.3 1 noname 0.0365 30 C22 -4.6508 1.7718 1.5686 C.3 1 noname 0.0284 31 C23 -3.3092 0.7577 -4.4163 C.3 1 noname 0.0625 32 C24 -1.0996 -0.4092 -4.3242 C.3 1 noname -0.0468 33 C25 -4.8630 -0.7691 -3.1331 C.3 1 noname 0.0600 34 C26 -5.9309 -0.5251 2.7635 C.3 1 noname 0.0625 35 C27 -3.8003 -0.2890 4.1121 C.3 1 noname -0.0469 36 C28 -6.0293 1.2990 0.9950 C.3 1 noname 0.0599 37 O2 -4.6337 0.4738 -3.8690 O.3 1 noname -0.3783 38 O3 -6.6394 0.1312 1.6546 O.3 1 noname -0.3783 39 H1 4.7904 2.2044 5.0595 H 1 noname 0.0653 40 H2 2.8630 2.3756 0.3758 H 1 noname 0.0634 41 H3 6.4735 3.1206 0.7890 H 1 noname 0.0484 42 H4 5.0449 2.8273 -0.4100 H 1 noname 0.0484 43 H5 2.4443 1.4180 4.6497 H 1 noname 0.0630 44 H6 4.6398 5.1906 0.9811 H 1 noname 0.1313 45 H7 0.2978 1.9852 4.1941 H 1 noname 0.0645 46 H8 5.5549 7.0478 0.3323 H 1 noname 0.0397 47 H9 -2.0079 1.3696 3.6225 H 1 noname 0.0632 48 H10 6.9191 8.3322 -1.7798 H 1 noname 0.0274 49 H11 7.2410 6.5570 -2.3359 H 1 noname 0.0274 50 H12 4.8120 6.2186 -2.6617 H 1 noname 0.0274 51 H13 4.4901 7.9938 -2.1055 H 1 noname 0.0274 52 H14 -1.6542 1.2422 -3.0112 H 1 noname 0.0493 53 H15 -3.2154 -2.1570 -3.0609 H 1 noname 0.0459 54 H16 -3.9039 -1.6034 -1.3924 H 1 noname 0.0459 55 H17 -3.9520 -1.3610 2.2239 H 1 noname 0.0492 56 H18 -4.8183 2.2646 2.5263 H 1 noname 0.0459 57 H19 -4.0990 2.2848 0.7809 H 1 noname 0.0459 58 H20 -3.2903 1.8419 -4.5264 H 1 noname 0.0582 59 H21 -3.2395 0.1191 -5.2970 H 1 noname 0.0582 60 H22 -0.4111 -0.9387 -3.6657 H 1 noname 0.0247 61 H23 -1.6256 -1.1275 -4.9532 H 1 noname 0.0247 62 H24 -0.5406 0.2835 -4.9532 H 1 noname 0.0247 63 H25 -5.1592 -1.4827 -3.9019 H 1 noname 0.0580 64 H26 -5.5671 -0.4883 -2.3498 H 1 noname 0.0580 65 H27 -6.2120 -1.5744 2.6733 H 1 noname 0.0582 66 H28 -6.2295 0.0454 3.6430 H 1 noname 0.0582 67 H29 -3.6220 -1.2663 4.5605 H 1 noname 0.0247 68 H30 -2.8625 0.2643 4.0619 H 1 noname 0.0247 69 H31 -4.5166 0.2643 4.7195 H 1 noname 0.0247 70 H32 -6.7364 2.1077 1.1796 H 1 noname 0.0580 71 H33 -5.8422 0.9607 -0.0242 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 2 15 11 15 1 16 12 16 1 17 13 17 2 18 15 18 1 19 15 19 1 20 16 20 2 21 16 21 1 22 17 21 1 23 18 19 1 24 20 22 1 25 21 23 2 26 22 24 2 27 22 25 1 28 23 26 1 29 23 24 1 30 27 25 1 31 25 28 1 32 29 26 1 33 26 30 1 34 27 31 1 35 27 32 1 36 28 33 1 37 29 34 1 38 29 35 1 39 30 36 1 40 31 37 1 41 33 37 1 42 34 38 1 43 36 38 1 44 4 39 1 45 5 40 1 46 6 41 1 47 6 42 1 48 7 43 1 49 9 44 1 50 13 45 1 51 15 46 1 52 17 47 1 53 18 48 1 54 18 49 1 55 19 50 1 56 19 51 1 57 27 52 1 58 28 53 1 59 28 54 1 60 29 55 1 61 30 56 1 62 30 57 1 63 31 58 1 64 31 59 1 65 32 60 1 66 32 61 1 67 32 62 1 68 33 63 1 69 33 64 1 70 34 65 1 71 34 66 1 72 35 67 1 73 35 68 1 74 35 69 1 75 36 70 1 76 36 71 1 @SUBSTRUCTURE 1 noname 1