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FLS.params
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FLS.params
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NAME FLS
IO_STRING FLS Z
TYPE LIGAND
AA UNK
ATOM C7 aroC X -0.03
ATOM C6 aroC X -0.03
ATOM C5 aroC X -0.03
ATOM C4 aroC X -0.03
ATOM N1 Nhis X -0.44
ATOM C3 COO X 0.71
ATOM C2 CH2 X -0.09
ATOM C1 CH1 X -0.00
ATOM C24 COO X 0.71
ATOM O7 ONH2 X -0.46
ATOM H1 Hapo X 0.18
ATOM H2 Hapo X 0.18
ATOM H3 Hapo X 0.18
ATOM O1 ONH2 X -0.46
ATOM C23 aroC X -0.03
ATOM C21 aroC X -0.03
ATOM C22 COO X 0.71
ATOM O5 OOC X -0.67
ATOM O6 OOC X -0.67
ATOM H12 Haro X 0.20
ATOM H4 Haro X 0.20
ATOM H5 Haro X 0.20
ATOM C8 aroC X -0.03
ATOM C9 aroC X -0.03
ATOM C10 aroC X -0.03
ATOM C11 aroC X -0.03
ATOM C12 COO X 0.71
ATOM O2 OOC X -0.67
ATOM C13 aroC X -0.03
ATOM C14 aroC X -0.03
ATOM O3 Oaro X -0.57
ATOM C15 aroC X -0.03
ATOM C16 aroC X -0.03
ATOM C17 aroC X -0.03
ATOM O4 OOC X -0.67
ATOM C18 aroC X -0.03
ATOM C19 aroC X -0.03
ATOM C20 aroC X -0.03
ATOM H11 Haro X 0.20
ATOM H10 Haro X 0.20
ATOM H9 Haro X 0.20
ATOM H8 Haro X 0.20
ATOM H7 Haro X 0.20
ATOM H6 Haro X 0.20
CONNECT C1
BOND C1 C2
BOND C1 C24
BOND C1 H1
BOND C2 C3
BOND C2 H2
BOND C2 H3
BOND C3 O1
BOND C3 N1
BOND N1 C4
BOND N1 C24
BOND C4 C5
BOND C4 C23
BOND C5 C6
BOND C5 H4
BOND C6 C7
BOND C6 H5
BOND C7 C8
BOND C7 C21
BOND C8 C9
BOND C8 C20
BOND C9 C10
BOND C9 C14
BOND C10 C11
BOND C10 H6
BOND C11 C12
BOND C11 H7
BOND C12 O2
BOND C12 C13
BOND C13 C14
BOND C13 H8
BOND C14 O3
BOND O3 C15
BOND C15 C16
BOND C15 C20
BOND C16 C17
BOND C16 H9
BOND C17 O4
BOND C17 C18
BOND C18 C19
BOND C18 H10
BOND C19 C20
BOND C19 H11
BOND C21 C22
BOND C21 C23
BOND C22 O5
BOND C22 O6
BOND C23 H12
BOND C24 O7
CHI 1 C5 C4 N1 C3
CHI 2 C6 C7 C8 C9
CHI 3 C23 C21 C22 O5
NBR_ATOM C7
NBR_RADIUS 7.236735
ICOOR_INTERNAL C7 0.000000 0.000000 0.000000 C7 C6 C5
ICOOR_INTERNAL C6 0.000000 180.000000 1.395816 C7 C6 C5
ICOOR_INTERNAL C5 0.000000 59.914586 1.378829 C6 C7 C5
ICOOR_INTERNAL C4 -0.008704 59.626728 1.391397 C5 C6 C7
ICOOR_INTERNAL N1 179.991813 60.156414 1.397491 C4 C5 C6
ICOOR_INTERNAL C3 140.250872 57.199451 1.339024 N1 C4 C5
ICOOR_INTERNAL C2 179.981241 70.751859 1.512450 C3 N1 C4
ICOOR_INTERNAL C1 0.000815 76.449186 1.541904 C2 C3 N1
ICOOR_INTERNAL C24 0.000150 76.432829 1.512759 C1 C2 C3
ICOOR_INTERNAL O7 179.953015 54.562581 1.212684 C24 C1 C2
ICOOR_INTERNAL H1 -118.692729 69.333510 1.089980 C1 C2 C24
ICOOR_INTERNAL H2 -118.465140 69.416939 1.090973 C2 C3 C1
ICOOR_INTERNAL H3 -123.007557 69.356195 1.089596 C2 C3 H2
ICOOR_INTERNAL O1 -179.974028 54.646194 1.212272 C3 N1 C2
ICOOR_INTERNAL C23 -179.756118 59.658078 1.390045 C4 C5 N1
ICOOR_INTERNAL C21 -0.445668 60.093466 1.390950 C23 C4 C5
ICOOR_INTERNAL C22 -179.760737 59.783366 1.476284 C21 C23 C4
ICOOR_INTERNAL O5 0.211266 60.044415 1.223177 C22 C21 C23
ICOOR_INTERNAL O6 179.971286 59.961169 1.222128 C22 C21 O5
ICOOR_INTERNAL H12 -179.585769 59.917680 1.079069 C23 C4 C21
ICOOR_INTERNAL H4 -179.981582 60.147446 1.079803 C5 C6 C4
ICOOR_INTERNAL H5 179.957986 59.976559 1.080297 C6 C7 C5
ICOOR_INTERNAL C8 -179.985869 59.825230 1.472386 C7 C6 C5
ICOOR_INTERNAL C9 75.013248 59.103649 1.417836 C8 C7 C6
ICOOR_INTERNAL C10 -0.030833 59.503882 1.404310 C9 C8 C7
ICOOR_INTERNAL C11 -179.971408 60.096298 1.360265 C10 C9 C8
ICOOR_INTERNAL C12 -0.007415 59.641984 1.401752 C11 C10 C9
ICOOR_INTERNAL O2 179.945521 60.258189 1.346124 C12 C11 C10
ICOOR_INTERNAL C13 -179.923283 59.567826 1.389658 C12 C11 O2
ICOOR_INTERNAL C14 -0.036679 60.013605 1.384015 C13 C12 C11
ICOOR_INTERNAL O3 179.952620 59.822714 1.348692 C14 C13 C12
ICOOR_INTERNAL C15 179.958194 58.246372 1.349687 O3 C14 C13
ICOOR_INTERNAL C16 179.979464 60.000463 1.386014 C15 O3 C14
ICOOR_INTERNAL C17 -179.940458 60.179460 1.391653 C16 C15 O3
ICOOR_INTERNAL O4 -179.939590 60.270765 1.346521 C17 C16 C15
ICOOR_INTERNAL C18 179.993020 59.549377 1.401238 C17 C16 O4
ICOOR_INTERNAL C19 -0.054494 59.583077 1.359552 C18 C17 C16
ICOOR_INTERNAL C20 -0.146745 60.117306 1.405346 C19 C18 C17
ICOOR_INTERNAL H11 -179.932746 59.907012 1.079579 C19 C18 C20
ICOOR_INTERNAL H10 -179.868065 60.228377 1.081163 C18 C17 C19
ICOOR_INTERNAL H9 -179.981686 59.886167 1.079828 C16 C15 C17
ICOOR_INTERNAL H8 179.954929 59.971961 1.081157 C13 C12 C14
ICOOR_INTERNAL H7 179.965567 60.138071 1.080127 C11 C10 C12
ICOOR_INTERNAL H6 179.960684 59.893258 1.080040 C10 C9 C11
ICOOR_INTERNAL CONN1 118.555917 69.373232 1.814001 C1 C2 C3
PROPERTIES AROMATIC