@MOLECULE 116118 62 66 1 SMALL USER_CHARGES @ATOM 1 F1 -3.5772 -6.0134 0.1760 F 1 noname -0.1568 2 C1 -2.3959 -6.0371 -0.3685 C.2 1 noname 0.0675 3 C2 -1.5694 -4.8747 -0.4244 C.2 1 noname 0.0465 4 C3 -1.8545 -7.2286 -0.9435 C.2 1 noname 0.0321 5 C4 -2.1769 -3.6226 0.0712 C.2 1 noname 0.0318 6 C5 -0.2402 -4.8882 -0.9659 C.2 1 noname 0.0036 7 C6 -0.5374 -7.2738 -1.5496 C.2 1 noname -0.0001 8 O1 -3.3553 -3.5937 0.4870 O.2 1 noname -0.2914 9 N1 -1.3360 -2.4014 0.0568 N.3 1 noname -0.0650 10 C7 0.2574 -6.0806 -1.5272 C.2 1 noname -0.0217 11 C8 0.0481 -8.4592 -2.1690 C.2 1 noname 0.0476 12 C9 -1.7816 -1.4594 1.1168 C.3 1 noname 0.0067 13 C10 -1.2260 -1.7822 -1.3063 C.3 1 noname 0.0067 14 N2 1.2847 -8.3333 -2.7955 N.2 1 noname -0.2222 15 C11 -0.5288 -9.7762 -2.1813 C.2 1 noname 0.0406 16 C12 -0.6043 -0.4826 1.3709 C.3 1 noname -0.0317 17 C13 -0.3323 -0.5104 -1.3490 C.3 1 noname -0.0317 18 C14 1.9570 -9.3639 -3.3813 C.2 1 noname 0.0454 19 C15 -1.6696 -10.0824 -1.6598 C.1 1 noname -0.0101 20 C16 0.1752 -10.8360 -2.7855 C.2 1 noname 0.0370 21 C17 -0.0077 0.1057 0.0507 C.3 1 noname -0.0022 22 N3 1.3874 -10.5993 -3.3596 N.2 1 noname -0.2309 23 C18 -2.7336 -10.2322 -1.1388 C.1 1 noname -0.0269 24 C19 -0.3916 -12.1814 -2.7964 C.3 1 noname 0.0467 25 C20 1.4897 0.3733 0.1917 C.3 1 noname 0.0022 26 C21 -0.1817 1.6155 -0.0314 C.3 1 noname 0.0022 27 C22 -3.9021 -10.3772 -0.5575 C.2 1 noname -0.0258 28 C23 -0.5730 -12.6468 -4.2426 C.3 1 noname -0.0597 29 N4 1.2734 1.8180 0.0250 N.3 1 noname -0.3154 30 C24 -3.9873 -10.3665 0.8655 C.2 1 noname 0.0129 31 C25 -5.0584 -10.6009 -1.3609 C.2 1 noname -0.0243 32 N5 -5.2419 -10.5902 1.3843 N.2 1 noname -0.2633 33 C26 -6.3331 -10.8274 -0.7902 C.2 1 noname -0.0315 34 C27 -6.3807 -10.8142 0.6374 C.2 1 noname 0.0173 35 N6 -7.5485 -11.0225 1.2608 N.3 1 noname -0.1209 36 H1 -2.4653 -8.1310 -0.9190 H 1 noname 0.0660 37 H2 0.3880 -3.9976 -0.9510 H 1 noname 0.0631 38 H3 1.2635 -6.0798 -1.9467 H 1 noname 0.0629 39 H4 -2.6101 -0.8877 0.6987 H 1 noname 0.0436 40 H5 -1.9292 -2.0520 2.0196 H 1 noname 0.0436 41 H6 -0.7272 -2.5320 -1.9204 H 1 noname 0.0436 42 H7 -2.2368 -1.4588 -1.5548 H 1 noname 0.0436 43 H8 -1.0284 0.3610 1.9154 H 1 noname 0.0286 44 H9 0.1874 -1.0803 1.8226 H 1 noname 0.0286 45 H10 0.6238 -0.8385 -1.7570 H 1 noname 0.0286 46 H11 -0.9197 0.2422 -1.8748 H 1 noname 0.0286 47 H12 2.9256 -9.2042 -3.8551 H 1 noname 0.1061 48 H13 0.3566 -12.8257 -2.3346 H 1 noname 0.0329 49 H14 -1.3831 -12.0926 -2.3523 H 1 noname 0.0329 50 H15 1.8297 0.1601 1.2051 H 1 noname 0.0434 51 H16 2.0385 -0.0241 -0.6622 H 1 noname 0.0434 52 H17 -0.5630 1.9096 -1.0092 H 1 noname 0.0434 53 H18 -0.6488 2.0021 0.8745 H 1 noname 0.0434 54 H19 -0.5771 -13.7363 -4.2758 H 1 noname 0.0234 55 H20 -1.5185 -12.2678 -4.6303 H 1 noname 0.0234 56 H21 0.2476 -12.2678 -4.8518 H 1 noname 0.0234 57 H22 1.8797 2.6241 -0.0290 H 1 noname 0.1222 58 H23 -3.1356 -10.1957 1.5240 H 1 noname 0.0853 59 H24 -4.9647 -10.5987 -2.4469 H 1 noname 0.0637 60 H25 -7.2155 -10.9997 -1.4065 H 1 noname 0.0656 61 H26 -8.1421 -10.2399 1.4957 H 1 noname 0.1257 62 H27 -7.8350 -11.9621 1.4957 H 1 noname 0.1257 @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 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 15 20 2 21 16 21 1 22 17 21 1 23 18 22 2 24 19 23 3 25 20 24 1 26 20 22 1 27 21 25 1 28 21 26 1 29 23 27 1 30 24 28 1 31 25 29 1 32 26 29 1 33 27 30 2 34 27 31 1 35 30 32 1 36 31 33 2 37 32 34 2 38 33 34 1 39 34 35 1 40 4 36 1 41 6 37 1 42 10 38 1 43 12 39 1 44 12 40 1 45 13 41 1 46 13 42 1 47 16 43 1 48 16 44 1 49 17 45 1 50 17 46 1 51 18 47 1 52 24 48 1 53 24 49 1 54 25 50 1 55 25 51 1 56 26 52 1 57 26 53 1 58 28 54 1 59 28 55 1 60 28 56 1 61 29 57 1 62 30 58 1 63 31 59 1 64 33 60 1 65 35 61 1 66 35 62 1 @SUBSTRUCTURE 1 noname 1