@MOLECULE 116116 83 87 1 SMALL USER_CHARGES @ATOM 1 F1 -7.6711 -7.1018 0.9142 F 1 noname -0.1568 2 C1 -7.0724 -6.4876 1.8924 C.2 1 noname 0.0675 3 C2 -7.5020 -5.2015 2.3312 C.2 1 noname 0.0465 4 C3 -5.9635 -7.0749 2.5648 C.2 1 noname 0.0321 5 C4 -8.7305 -4.6496 1.6842 C.2 1 noname 0.0318 6 C5 -6.8152 -4.4802 3.3653 C.2 1 noname 0.0036 7 C6 -5.2916 -6.4126 3.6574 C.2 1 noname -0.0001 8 O1 -9.3796 -5.3449 0.8732 O.2 1 noname -0.2914 9 N1 -9.1766 -3.2708 2.0094 N.3 1 noname -0.0650 10 C7 -5.7240 -5.0928 4.0259 C.2 1 noname -0.0217 11 C8 -4.1889 -6.9849 4.4338 C.2 1 noname 0.0476 12 C9 -9.6600 -3.1221 3.4148 C.3 1 noname 0.0067 13 C10 -10.0784 -2.7173 0.9472 C.3 1 noname 0.0067 14 N2 -3.7158 -6.2831 5.5281 N.2 1 noname -0.2222 15 C11 -3.5363 -8.2333 4.1386 C.2 1 noname 0.0406 16 C12 -9.4837 -1.6163 3.7117 C.3 1 noname -0.0317 17 C13 -10.7469 -1.3526 1.3079 C.3 1 noname -0.0317 18 C14 -2.6755 -6.6609 6.3209 C.2 1 noname 0.0454 19 C15 -3.8920 -9.0105 3.1537 C.1 1 noname -0.0101 20 C16 -2.4498 -8.6250 4.9608 C.2 1 noname 0.0370 21 C17 -10.3089 -0.7657 2.6962 C.3 1 noname -0.0006 22 N3 -2.0629 -7.8330 6.0043 N.2 1 noname -0.2309 23 C18 -4.2678 -9.6703 2.2440 C.1 1 noname -0.0267 24 C19 -1.7444 -9.8748 4.6922 C.3 1 noname 0.0467 25 C20 -9.8078 0.6677 2.5211 C.3 1 noname 0.0151 26 C21 -11.4713 -0.1682 3.4807 C.3 1 noname 0.0151 27 C22 -4.6715 -10.3883 1.2679 C.2 1 noname -0.0248 28 C23 -0.2715 -9.5774 4.4042 C.3 1 noname -0.0597 29 N4 -10.9358 1.1884 3.3073 N.3 1 noname -0.0273 30 C24 -6.0424 -10.3634 0.8770 C.2 1 noname 0.0133 31 C25 -3.7292 -11.2214 0.5811 C.2 1 noname -0.0238 32 C26 -11.3204 2.4087 3.7053 C.2 1 noname 0.0529 33 N5 -6.4143 -11.1671 -0.1796 N.2 1 noname -0.2615 34 C27 -4.1455 -12.0452 -0.5119 C.2 1 noname -0.0298 35 O2 -12.3594 2.5454 4.3867 O.2 1 noname -0.2515 36 O3 -10.5857 3.4907 3.3702 O.3 1 noname -0.1960 37 C28 -5.5255 -11.9863 -0.8665 C.2 1 noname 0.0187 38 C29 -10.9932 4.7839 3.7920 C.3 1 noname 0.0710 39 N6 -5.9747 -12.7357 -1.8825 N.3 1 noname -0.1109 40 C30 -9.9941 5.8248 3.2827 C.3 1 noname -0.0357 41 C31 -12.3817 5.0906 3.2270 C.3 1 noname -0.0357 42 C32 -11.0430 4.8298 5.3205 C.3 1 noname -0.0357 43 C33 -6.9699 -13.6170 -1.4123 C.3 1 noname -0.0014 44 C34 -7.4828 -14.4727 -2.5723 C.3 1 noname -0.0522 45 H1 -5.6204 -8.0555 2.2349 H 1 noname 0.0660 46 H2 -7.1206 -3.4726 3.6474 H 1 noname 0.0631 47 H3 -5.2153 -4.5469 4.8204 H 1 noname 0.0629 48 H4 -10.7254 -3.3521 3.4197 H 1 noname 0.0436 49 H5 -8.9786 -3.6820 4.0554 H 1 noname 0.0436 50 H6 -9.4241 -2.5256 0.0968 H 1 noname 0.0436 51 H7 -10.8865 -3.4436 0.8601 H 1 noname 0.0436 52 H8 -9.9198 -1.4428 4.6955 H 1 noname 0.0286 53 H9 -8.4330 -1.3878 3.5333 H 1 noname 0.0286 54 H10 -10.3909 -0.6441 0.5599 H 1 noname 0.0286 55 H11 -11.8130 -1.5618 1.3964 H 1 noname 0.0286 56 H12 -2.3495 -6.0554 7.1665 H 1 noname 0.1061 57 H13 -1.7895 -10.4492 5.6174 H 1 noname 0.0329 58 H14 -2.1837 -10.2767 3.7792 H 1 noname 0.0329 59 H15 -8.8733 0.8219 3.0606 H 1 noname 0.0442 60 H16 -9.8968 0.9870 1.4827 H 1 noname 0.0442 61 H17 -12.4061 -0.2738 2.9303 H 1 noname 0.0442 62 H18 -11.4210 -0.4581 4.5302 H 1 noname 0.0442 63 H19 0.2679 -9.4684 5.3451 H 1 noname 0.0234 64 H20 0.1596 -10.3982 3.8312 H 1 noname 0.0234 65 H21 -0.1927 -8.6535 3.8312 H 1 noname 0.0234 66 H22 -6.7890 -9.7442 1.3744 H 1 noname 0.0853 67 H23 -2.6849 -11.2285 0.8933 H 1 noname 0.0637 68 H24 -3.4457 -12.6862 -1.0480 H 1 noname 0.0656 69 H25 -5.6277 -12.6519 -2.8273 H 1 noname 0.1296 70 H26 -9.5200 6.3187 4.1309 H 1 noname 0.0259 71 H27 -9.2332 5.3323 2.6773 H 1 noname 0.0259 72 H28 -10.5174 6.5649 2.6773 H 1 noname 0.0259 73 H29 -13.0819 5.2452 4.0479 H 1 noname 0.0259 74 H30 -12.3342 5.9915 2.6154 H 1 noname 0.0259 75 H31 -12.7181 4.2535 2.6154 H 1 noname 0.0259 76 H32 -11.0558 3.8135 5.7142 H 1 noname 0.0259 77 H33 -10.1648 5.3543 5.6970 H 1 noname 0.0259 78 H34 -11.9438 5.3543 5.6391 H 1 noname 0.0259 79 H35 -6.4633 -14.2729 -0.7043 H 1 noname 0.0429 80 H36 -7.7857 -12.9775 -1.0752 H 1 noname 0.0429 81 H37 -7.3722 -15.5278 -2.3222 H 1 noname 0.0243 82 H38 -8.5348 -14.2499 -2.7507 H 1 noname 0.0243 83 H39 -6.9069 -14.2499 -3.4705 H 1 noname 0.0243 @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 29 32 1 36 30 33 1 37 31 34 2 38 32 35 2 39 32 36 1 40 33 37 2 41 34 37 1 42 36 38 1 43 37 39 1 44 38 40 1 45 38 41 1 46 38 42 1 47 39 43 1 48 43 44 1 49 4 45 1 50 6 46 1 51 10 47 1 52 12 48 1 53 12 49 1 54 13 50 1 55 13 51 1 56 16 52 1 57 16 53 1 58 17 54 1 59 17 55 1 60 18 56 1 61 24 57 1 62 24 58 1 63 25 59 1 64 25 60 1 65 26 61 1 66 26 62 1 67 28 63 1 68 28 64 1 69 28 65 1 70 30 66 1 71 31 67 1 72 34 68 1 73 39 69 1 74 40 70 1 75 40 71 1 76 40 72 1 77 41 73 1 78 41 74 1 79 41 75 1 80 42 76 1 81 42 77 1 82 42 78 1 83 43 79 1 84 43 80 1 85 44 81 1 86 44 82 1 87 44 83 1 @SUBSTRUCTURE 1 noname 1