NAME PNS # [H]O[C@@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])S[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OP(=O)(O[H])O[H] IO_STRING PNS Z TYPE LIGAND ATOM C1 CH3 X -0.0546591 ATOM C2 CH0 X 0.0237665 ATOM C3 CH3 X -0.0546591 ATOM C4 CH2 X 0.0666496 ATOM C5 CH1 X 0.1395658 ATOM O1 OPha X -0.2864585 ATOM O5 OH X -0.3826122 ATOM C6 CNH2 X 0.2490077 ATOM P1 Pha X 0.4690970 ATOM O6 ONH2 X -0.2720773 ATOM N1 Nbb X -0.3533171 ATOM O2 OHha X -0.3026290 ATOM O3 OHha X -0.3026290 ATOM O4 OPha X -0.2283335 ATOM C7 CH2 X 0.0262302 ATOM C8 CH2 X 0.0439116 ATOM C9 CNH2 X 0.2212980 ATOM O7 ONH2 X -0.2750672 ATOM N2 Nbb X -0.3552282 ATOM C10 CH2 X 0.0261789 ATOM C11 CH2 X 0.0077172 ATOM S1 SH1 X -0.1775235 ATOM H1 Hapo X 0.0237891 ATOM H2 Hapo X 0.0237891 ATOM H3 Hapo X 0.0237891 ATOM H4 Hapo X 0.0237891 ATOM H5 Hapo X 0.0237891 ATOM H6 Hapo X 0.0237891 ATOM H7 Hapo X 0.0580082 ATOM H8 Hapo X 0.0580082 ATOM H11 Hapo X 0.0711528 ATOM H12 Hpol X 0.2112195 ATOM H13 Hpol X 0.1630531 ATOM H9 Hha X 0.2234605 ATOM H10 Hha X 0.2234605 ATOM H14 Hapo X 0.0496391 ATOM H15 Hapo X 0.0496391 ATOM H16 Hapo X 0.0385204 ATOM H17 Hapo X 0.0385204 ATOM H18 Hpol X 0.1629733 ATOM H19 Hapo X 0.0499628 ATOM H20 Hapo X 0.0499628 ATOM H21 Hapo X 0.0395891 ATOM H22 Hapo X 0.0395891 ATOM H23 HS X 0.1022779 BOND C1 C2 BOND C2 C3 BOND C2 C4 BOND C4 O1 BOND O1 P1 BOND P1 O2 BOND P1 O3 BOND_TYPE P1 O4 2 BOND C2 C5 BOND C5 O5 BOND C5 C6 BOND_TYPE C6 O6 2 BOND C6 N1 BOND N1 C7 BOND C7 C8 BOND C8 C9 BOND_TYPE C9 O7 2 BOND C9 N2 BOND N2 C10 BOND C10 C11 BOND C11 S1 BOND C1 H1 BOND C1 H2 BOND C1 H3 BOND C3 H4 BOND C3 H5 BOND C3 H6 BOND C4 H7 BOND C4 H8 BOND O2 H9 BOND O3 H10 BOND C5 H11 BOND O5 H12 BOND N1 H13 BOND C7 H14 BOND C7 H15 BOND C8 H16 BOND C8 H17 BOND N2 H18 BOND C10 H19 BOND C10 H20 BOND C11 H21 BOND C11 H22 BOND S1 H23 CHI 1 C1 C2 C3 H4 CHI 2 C1 C2 C4 O1 CHI 3 C1 C2 C5 O5 CHI 4 C2 C4 O1 P1 CHI 5 C2 C5 O5 H12 CHI 6 C2 C5 C6 O6 CHI 7 C4 O1 P1 O2 CHI 8 C5 C6 N1 C7 CHI 9 O1 P1 O2 H9 CHI 10 O1 P1 O3 H10 CHI 11 C6 N1 C7 C8 CHI 12 N1 C7 C8 C9 CHI 13 C7 C8 C9 O7 CHI 14 C8 C9 N2 C10 CHI 15 C9 N2 C10 C11 CHI 16 N2 C10 C11 S1 CHI 17 C10 C11 S1 H23 NBR_ATOM H5 NBR_RADIUS 8.939090699825675 ICOOR_INTERNAL C1 0.000000 0.000000 0.000000 C1 C2 C3 ICOOR_INTERNAL C2 58.286814 180.000000 1.543126 C1 C2 C3 ICOOR_INTERNAL C3 -0.000000 71.605421 1.541871 C2 C1 C3 ICOOR_INTERNAL C4 118.440874 71.108822 1.551416 C2 C1 C3 ICOOR_INTERNAL C5 -122.762567 68.762156 1.554218 C2 C1 C3 ICOOR_INTERNAL O1 -60.764772 69.243213 1.420541 C4 C2 C1 ICOOR_INTERNAL O5 -61.743222 70.115544 1.433063 C5 C2 C1 ICOOR_INTERNAL C6 121.868511 65.414960 1.542644 C5 C2 O5 ICOOR_INTERNAL P1 -161.720167 61.261715 1.597448 O1 C4 C2 ICOOR_INTERNAL O6 -96.981104 59.099462 1.230930 C6 C5 C2 ICOOR_INTERNAL N1 -179.560325 64.358318 1.375857 C6 C5 O6 ICOOR_INTERNAL O2 -51.393501 74.654151 1.594857 P1 O1 C4 ICOOR_INTERNAL O3 108.238465 74.316904 1.595843 P1 O1 O2 ICOOR_INTERNAL O4 -125.684593 63.555263 1.488775 P1 O1 O2 ICOOR_INTERNAL C7 175.395552 58.277488 1.453608 N1 C6 C5 ICOOR_INTERNAL C8 73.374758 67.587219 1.523569 C7 N1 C6 ICOOR_INTERNAL C9 176.772132 68.964115 1.512271 C8 C7 N1 ICOOR_INTERNAL O7 -8.156518 56.427726 1.225407 C9 C8 C7 ICOOR_INTERNAL N2 -178.439551 67.056960 1.381691 C9 C8 O7 ICOOR_INTERNAL C10 -174.449565 59.712681 1.455785 N2 C9 C8 ICOOR_INTERNAL C11 -163.537848 67.126040 1.527498 C10 N2 C9 ICOOR_INTERNAL S1 64.917237 67.985454 1.820675 C11 C10 N2 ICOOR_INTERNAL H1 -177.545954 68.521599 1.095308 C1 C2 C3 ICOOR_INTERNAL H2 -120.529093 68.559135 1.095277 C1 C2 H1 ICOOR_INTERNAL H3 120.046645 68.576045 1.095830 C1 C2 H1 ICOOR_INTERNAL H4 -177.254583 68.980021 1.095578 C3 C2 C1 ICOOR_INTERNAL H5 120.929959 68.233950 1.094618 C3 C2 H4 ICOOR_INTERNAL H6 -120.019901 68.335089 1.095747 C3 C2 H4 ICOOR_INTERNAL H7 119.554986 68.970445 1.095494 C4 C2 O1 ICOOR_INTERNAL H8 -121.226859 70.230015 1.095937 C4 C2 O1 ICOOR_INTERNAL H11 -116.590689 70.051657 1.096762 C5 C2 O5 ICOOR_INTERNAL H12 98.990979 74.003725 0.980422 O5 C5 C2 ICOOR_INTERNAL H13 -163.712513 61.202057 1.012832 N1 C6 C7 ICOOR_INTERNAL H9 -88.873191 69.302767 0.974729 O2 P1 O1 ICOOR_INTERNAL H10 161.530015 69.792691 0.974013 O3 P1 O1 ICOOR_INTERNAL H14 121.562544 73.237290 1.095734 C7 N1 C8 ICOOR_INTERNAL H15 -122.590135 71.645108 1.096385 C7 N1 C8 ICOOR_INTERNAL H16 -120.043277 69.873285 1.096532 C8 C7 C9 ICOOR_INTERNAL H17 120.888084 69.365201 1.095500 C8 C7 C9 ICOOR_INTERNAL H18 154.178180 63.154968 1.013286 N2 C9 C10 ICOOR_INTERNAL H19 -120.220049 73.375730 1.096049 C10 N2 C11 ICOOR_INTERNAL H20 124.165983 70.529866 1.096415 C10 N2 C11 ICOOR_INTERNAL H21 120.585645 69.835062 1.094214 C11 C10 S1 ICOOR_INTERNAL H22 -120.292248 69.739461 1.094865 C11 C10 S1 ICOOR_INTERNAL H23 -45.163246 83.738889 1.341777 S1 C11 C10 PDB_ROTAMERS COMPND PNS HETATM 1 C1 PNS 0 2.394 0.941 -1.445 1.00 0.00 C HETATM 2 C2 PNS 0 2.504 0.865 0.043 1.00 0.00 C HETATM 3 C3 PNS 0 3.034 2.268 0.462 1.00 0.00 C HETATM 4 C4 PNS 0 3.570 -0.104 0.484 1.00 0.00 C HETATM 5 O1 PNS 0 4.831 0.283 0.004 1.00 0.00 O HETATM 6 P1 PNS 0 5.995 -0.806 0.506 1.00 0.00 P HETATM 7 O2 PNS 0 7.515 -0.166 0.073 1.00 0.00 O HETATM 8 O3 PNS 0 5.848 -2.294 -0.276 1.00 0.00 O HETATM 9 O4 PNS 0 6.017 -1.014 1.997 1.00 0.00 O HETATM 10 C5 PNS 0 1.230 0.630 0.781 1.00 0.00 C HETATM 11 O5 PNS 0 0.313 1.696 0.517 1.00 0.00 O HETATM 12 C6 PNS 0 0.574 -0.663 0.471 1.00 0.00 C HETATM 13 O6 PNS 0 1.141 -1.751 0.700 1.00 0.00 O HETATM 14 N1 PNS 0 -0.729 -0.653 -0.098 1.00 0.00 N HETATM 15 C7 PNS 0 -1.344 -1.931 -0.390 1.00 0.00 C HETATM 16 C8 PNS 0 -2.692 -1.676 -0.974 1.00 0.00 C HETATM 17 C9 PNS 0 -3.517 -0.927 -0.010 1.00 0.00 C HETATM 18 O7 PNS 0 -3.035 -0.616 1.097 1.00 0.00 O HETATM 19 N2 PNS 0 -4.836 -0.573 -0.349 1.00 0.00 N HETATM 20 C10 PNS 0 -5.639 0.157 0.594 1.00 0.00 C HETATM 21 C11 PNS 0 -7.021 0.453 0.071 1.00 0.00 C HETATM 22 S1 PNS 0 -7.917 1.371 1.352 1.00 0.00 S HETATM 23 H1 PNS 0 1.623 0.274 -1.873 1.00 0.00 H HETATM 24 H2 PNS 0 3.362 0.642 -1.897 1.00 0.00 H HETATM 25 H3 PNS 0 2.166 1.960 -1.801 1.00 0.00 H HETATM 26 H4 PNS 0 3.786 2.609 -0.278 1.00 0.00 H HETATM 27 H5 PNS 0 3.512 2.213 1.442 1.00 0.00 H HETATM 28 H6 PNS 0 2.212 2.984 0.490 1.00 0.00 H HETATM 29 H7 PNS 0 3.330 -1.117 0.042 1.00 0.00 H HETATM 30 H8 PNS 0 3.542 -0.217 1.578 1.00 0.00 H HETATM 31 H9 PNS 0 7.459 0.814 0.159 1.00 0.00 H HETATM 32 H10 PNS 0 6.260 -3.003 0.297 1.00 0.00 H HETATM 33 H11 PNS 0 1.385 0.667 1.875 1.00 0.00 H HETATM 34 H12 PNS 0 0.474 2.075 -0.377 1.00 0.00 H HETATM 35 H13 PNS 0 -1.180 0.256 -0.279 1.00 0.00 H HETATM 36 H14 PNS 0 -1.487 -2.534 0.539 1.00 0.00 H HETATM 37 H15 PNS 0 -0.706 -2.445 -1.126 1.00 0.00 H HETATM 38 H16 PNS 0 -3.136 -2.662 -1.242 1.00 0.00 H HETATM 39 H17 PNS 0 -2.642 -1.103 -1.922 1.00 0.00 H HETATM 40 H18 PNS 0 -5.227 -0.833 -1.264 1.00 0.00 H HETATM 41 H19 PNS 0 -5.706 -0.477 1.518 1.00 0.00 H HETATM 42 H20 PNS 0 -5.142 1.107 0.897 1.00 0.00 H HETATM 43 H21 PNS 0 -6.895 1.068 -0.858 1.00 0.00 H HETATM 44 H22 PNS 0 -7.505 -0.519 -0.156 1.00 0.00 H HETATM 45 H23 PNS 0 -7.720 2.753 1.103 1.00 0.00 H CONECT 1 2 23 24 25 CONECT 2 3 4 10 CONECT 3 26 27 28 CONECT 4 5 29 30 CONECT 5 6 CONECT 6 7 8 9 9 CONECT 7 31 CONECT 8 32 CONECT 10 11 12 33 CONECT 11 34 CONECT 12 13 13 14 CONECT 14 15 35 CONECT 15 16 36 37 CONECT 16 17 38 39 CONECT 17 18 18 19 CONECT 19 20 40 CONECT 20 21 41 42 CONECT 21 22 43 44 CONECT 22 45 END COMPND PNS HETATM 1 C1 PNS 0 -2.736 -1.713 1.632 1.00 0.00 C HETATM 2 C2 PNS 0 -3.177 -1.450 0.210 1.00 0.00 C HETATM 3 C3 PNS 0 -4.334 -2.392 -0.078 1.00 0.00 C HETATM 4 C4 PNS 0 -3.675 -0.033 0.122 1.00 0.00 C HETATM 5 O1 PNS 0 -2.647 0.849 0.474 1.00 0.00 O HETATM 6 P1 PNS 0 -3.135 2.448 0.396 1.00 0.00 P HETATM 7 O2 PNS 0 -4.692 2.581 -0.277 1.00 0.00 O HETATM 8 O3 PNS 0 -3.150 3.125 1.950 1.00 0.00 O HETATM 9 O4 PNS 0 -2.206 3.268 -0.445 1.00 0.00 O HETATM 10 C5 PNS 0 -2.076 -1.733 -0.781 1.00 0.00 C HETATM 11 O5 PNS 0 -2.495 -1.488 -2.080 1.00 0.00 O HETATM 12 C6 PNS 0 -0.852 -0.951 -0.440 1.00 0.00 C HETATM 13 O6 PNS 0 -0.358 -1.077 0.707 1.00 0.00 O HETATM 14 N1 PNS 0 -0.232 -0.078 -1.352 1.00 0.00 N HETATM 15 C7 PNS 0 0.950 0.691 -1.058 1.00 0.00 C HETATM 16 C8 PNS 0 2.146 -0.166 -0.708 1.00 0.00 C HETATM 17 C9 PNS 0 3.331 0.717 -0.422 1.00 0.00 C HETATM 18 O7 PNS 0 3.212 1.948 -0.497 1.00 0.00 O HETATM 19 N2 PNS 0 4.567 0.117 -0.069 1.00 0.00 N HETATM 20 C10 PNS 0 5.710 0.967 0.207 1.00 0.00 C HETATM 21 C11 PNS 0 6.895 0.089 0.555 1.00 0.00 C HETATM 22 S1 PNS 0 8.322 1.140 0.901 1.00 0.00 S HETATM 23 H1 PNS 0 -3.649 -1.985 2.205 1.00 0.00 H HETATM 24 H2 PNS 0 -2.042 -2.554 1.731 1.00 0.00 H HETATM 25 H3 PNS 0 -2.373 -0.765 2.087 1.00 0.00 H HETATM 26 H4 PNS 0 -4.523 -2.471 -1.171 1.00 0.00 H HETATM 27 H5 PNS 0 -5.216 -2.007 0.470 1.00 0.00 H HETATM 28 H6 PNS 0 -4.011 -3.392 0.313 1.00 0.00 H HETATM 29 H7 PNS 0 -4.007 0.250 -0.885 1.00 0.00 H HETATM 30 H8 PNS 0 -4.540 0.090 0.805 1.00 0.00 H HETATM 31 H9 PNS 0 -5.318 3.044 0.304 1.00 0.00 H HETATM 32 H10 PNS 0 -3.804 2.663 2.543 1.00 0.00 H HETATM 33 H11 PNS 0 -1.811 -2.808 -0.719 1.00 0.00 H HETATM 34 H12 PNS 0 -1.808 -1.621 -2.749 1.00 0.00 H HETATM 35 H13 PNS 0 -0.668 0.013 -2.312 1.00 0.00 H HETATM 36 H14 PNS 0 1.190 1.408 -1.867 1.00 0.00 H HETATM 37 H15 PNS 0 0.770 1.334 -0.154 1.00 0.00 H HETATM 38 H16 PNS 0 2.004 -0.788 0.183 1.00 0.00 H HETATM 39 H17 PNS 0 2.406 -0.824 -1.550 1.00 0.00 H HETATM 40 H18 PNS 0 4.647 -0.935 -0.011 1.00 0.00 H HETATM 41 H19 PNS 0 5.917 1.566 -0.693 1.00 0.00 H HETATM 42 H20 PNS 0 5.477 1.662 1.039 1.00 0.00 H HETATM 43 H21 PNS 0 7.063 -0.610 -0.287 1.00 0.00 H HETATM 44 H22 PNS 0 6.666 -0.488 1.469 1.00 0.00 H HETATM 45 H23 PNS 0 8.264 2.361 0.224 1.00 0.00 H CONECT 1 2 23 24 25 CONECT 2 3 4 10 CONECT 3 26 27 28 CONECT 4 5 29 30 CONECT 5 6 CONECT 6 7 8 9 9 CONECT 7 31 CONECT 8 32 CONECT 10 11 12 33 CONECT 11 34 CONECT 12 13 13 14 CONECT 14 15 35 CONECT 15 16 36 37 CONECT 16 17 38 39 CONECT 17 18 18 19 CONECT 19 20 40 CONECT 20 21 41 42 CONECT 21 22 43 44 CONECT 22 45 END COMPND PNS HETATM 1 C1 PNS 0 2.710 0.330 -2.073 1.00 0.00 C HETATM 2 C2 PNS 0 2.222 0.450 -0.666 1.00 0.00 C HETATM 3 C3 PNS 0 1.231 1.589 -0.591 1.00 0.00 C HETATM 4 C4 PNS 0 3.414 0.833 0.203 1.00 0.00 C HETATM 5 O1 PNS 0 4.394 -0.175 0.098 1.00 0.00 O HETATM 6 P1 PNS 0 5.714 0.237 1.052 1.00 0.00 P HETATM 7 O2 PNS 0 6.441 -1.127 1.749 1.00 0.00 O HETATM 8 O3 PNS 0 6.866 1.068 0.104 1.00 0.00 O HETATM 9 O4 PNS 0 5.236 1.209 2.116 1.00 0.00 O HETATM 10 C5 PNS 0 1.663 -0.829 -0.107 1.00 0.00 C HETATM 11 O5 PNS 0 1.253 -0.554 1.207 1.00 0.00 O HETATM 12 C6 PNS 0 0.526 -1.357 -0.858 1.00 0.00 C HETATM 13 O6 PNS 0 0.668 -1.675 -2.072 1.00 0.00 O HETATM 14 N1 PNS 0 -0.765 -1.542 -0.300 1.00 0.00 N HETATM 15 C7 PNS 0 -1.898 -2.062 -1.025 1.00 0.00 C HETATM 16 C8 PNS 0 -3.103 -2.131 -0.151 1.00 0.00 C HETATM 17 C9 PNS 0 -3.509 -0.811 0.389 1.00 0.00 C HETATM 18 O7 PNS 0 -2.885 0.241 0.122 1.00 0.00 O HETATM 19 N2 PNS 0 -4.640 -0.734 1.236 1.00 0.00 N HETATM 20 C10 PNS 0 -5.092 0.506 1.789 1.00 0.00 C HETATM 21 C11 PNS 0 -5.512 1.542 0.805 1.00 0.00 C HETATM 22 S1 PNS 0 -6.070 3.061 1.636 1.00 0.00 S HETATM 23 H1 PNS 0 1.889 0.449 -2.831 1.00 0.00 H HETATM 24 H2 PNS 0 3.314 -0.577 -2.260 1.00 0.00 H HETATM 25 H3 PNS 0 3.392 1.200 -2.263 1.00 0.00 H HETATM 26 H4 PNS 0 0.637 1.683 -1.513 1.00 0.00 H HETATM 27 H5 PNS 0 0.596 1.414 0.305 1.00 0.00 H HETATM 28 H6 PNS 0 1.819 2.527 -0.484 1.00 0.00 H HETATM 29 H7 PNS 0 3.111 0.839 1.280 1.00 0.00 H HETATM 30 H8 PNS 0 3.876 1.771 -0.103 1.00 0.00 H HETATM 31 H9 PNS 0 5.897 -1.918 1.476 1.00 0.00 H HETATM 32 H10 PNS 0 6.720 2.048 0.176 1.00 0.00 H HETATM 33 H11 PNS 0 2.485 -1.565 -0.055 1.00 0.00 H HETATM 34 H12 PNS 0 1.091 -1.422 1.670 1.00 0.00 H HETATM 35 H13 PNS 0 -0.897 -1.285 0.696 1.00 0.00 H HETATM 36 H14 PNS 0 -1.708 -3.109 -1.393 1.00 0.00 H HETATM 37 H15 PNS 0 -2.117 -1.477 -1.943 1.00 0.00 H HETATM 38 H16 PNS 0 -2.969 -2.836 0.681 1.00 0.00 H HETATM 39 H17 PNS 0 -3.950 -2.519 -0.776 1.00 0.00 H HETATM 40 H18 PNS 0 -5.152 -1.630 1.453 1.00 0.00 H HETATM 41 H19 PNS 0 -4.280 0.926 2.442 1.00 0.00 H HETATM 42 H20 PNS 0 -5.924 0.272 2.515 1.00 0.00 H HETATM 43 H21 PNS 0 -6.386 1.155 0.240 1.00 0.00 H HETATM 44 H22 PNS 0 -4.715 1.782 0.114 1.00 0.00 H HETATM 45 H23 PNS 0 -5.597 4.203 0.929 1.00 0.00 H CONECT 1 2 23 24 25 CONECT 2 3 4 10 CONECT 3 26 27 28 CONECT 4 5 29 30 CONECT 5 6 CONECT 6 7 8 9 9 CONECT 7 31 CONECT 8 32 CONECT 10 11 12 33 CONECT 11 34 CONECT 12 13 13 14 CONECT 14 15 35 CONECT 15 16 36 37 CONECT 16 17 38 39 CONECT 17 18 18 19 CONECT 19 20 40 CONECT 20 21 41 42 CONECT 21 22 43 44 CONECT 22 45 END COMPND PNS HETATM 1 C1 PNS 0 -2.717 -0.100 1.844 1.00 0.00 C HETATM 2 C2 PNS 0 -3.008 -0.892 0.611 1.00 0.00 C HETATM 3 C3 PNS 0 -3.115 -2.379 0.895 1.00 0.00 C HETATM 4 C4 PNS 0 -4.403 -0.468 0.131 1.00 0.00 C HETATM 5 O1 PNS 0 -4.335 0.884 -0.124 1.00 0.00 O HETATM 6 P1 PNS 0 -5.868 1.383 -0.659 1.00 0.00 P HETATM 7 O2 PNS 0 -6.763 1.902 0.669 1.00 0.00 O HETATM 8 O3 PNS 0 -5.658 2.645 -1.792 1.00 0.00 O HETATM 9 O4 PNS 0 -6.558 0.201 -1.303 1.00 0.00 O HETATM 10 C5 PNS 0 -2.066 -0.636 -0.518 1.00 0.00 C HETATM 11 O5 PNS 0 -2.077 0.675 -0.914 1.00 0.00 O HETATM 12 C6 PNS 0 -0.693 -1.121 -0.258 1.00 0.00 C HETATM 13 O6 PNS 0 -0.436 -2.290 0.117 1.00 0.00 O HETATM 14 N1 PNS 0 0.383 -0.213 -0.445 1.00 0.00 N HETATM 15 C7 PNS 0 1.755 -0.624 -0.207 1.00 0.00 C HETATM 16 C8 PNS 0 2.734 0.483 -0.462 1.00 0.00 C HETATM 17 C9 PNS 0 4.090 -0.022 -0.197 1.00 0.00 C HETATM 18 O7 PNS 0 4.256 -1.194 0.172 1.00 0.00 O HETATM 19 N2 PNS 0 5.193 0.837 -0.366 1.00 0.00 N HETATM 20 C10 PNS 0 6.567 0.500 -0.145 1.00 0.00 C HETATM 21 C11 PNS 0 6.769 0.124 1.295 1.00 0.00 C HETATM 22 S1 PNS 0 8.501 -0.304 1.640 1.00 0.00 S HETATM 23 H1 PNS 0 -2.016 -0.598 2.541 1.00 0.00 H HETATM 24 H2 PNS 0 -2.347 0.899 1.613 1.00 0.00 H HETATM 25 H3 PNS 0 -3.681 0.017 2.400 1.00 0.00 H HETATM 26 H4 PNS 0 -2.363 -2.738 1.602 1.00 0.00 H HETATM 27 H5 PNS 0 -4.111 -2.543 1.345 1.00 0.00 H HETATM 28 H6 PNS 0 -2.975 -2.924 -0.064 1.00 0.00 H HETATM 29 H7 PNS 0 -4.559 -1.023 -0.829 1.00 0.00 H HETATM 30 H8 PNS 0 -5.170 -0.738 0.875 1.00 0.00 H HETATM 31 H9 PNS 0 -6.623 2.872 0.860 1.00 0.00 H HETATM 32 H10 PNS 0 -4.707 2.890 -1.859 1.00 0.00 H HETATM 33 H11 PNS 0 -2.444 -1.242 -1.393 1.00 0.00 H HETATM 34 H12 PNS 0 -1.672 1.293 -0.270 1.00 0.00 H HETATM 35 H13 PNS 0 0.239 0.773 -0.755 1.00 0.00 H HETATM 36 H14 PNS 0 1.878 -1.050 0.789 1.00 0.00 H HETATM 37 H15 PNS 0 1.983 -1.453 -0.933 1.00 0.00 H HETATM 38 H16 PNS 0 2.480 1.321 0.254 1.00 0.00 H HETATM 39 H17 PNS 0 2.629 0.862 -1.516 1.00 0.00 H HETATM 40 H18 PNS 0 4.990 1.841 -0.692 1.00 0.00 H HETATM 41 H19 PNS 0 6.807 -0.357 -0.834 1.00 0.00 H HETATM 42 H20 PNS 0 7.230 1.329 -0.459 1.00 0.00 H HETATM 43 H21 PNS 0 6.116 -0.705 1.579 1.00 0.00 H HETATM 44 H22 PNS 0 6.491 1.015 1.902 1.00 0.00 H HETATM 45 H23 PNS 0 9.274 0.867 1.800 1.00 0.00 H CONECT 1 2 23 24 25 CONECT 2 3 4 10 CONECT 3 26 27 28 CONECT 4 5 29 30 CONECT 5 6 CONECT 6 7 8 9 9 CONECT 7 31 CONECT 8 32 CONECT 10 11 12 33 CONECT 11 34 CONECT 12 13 13 14 CONECT 14 15 35 CONECT 15 16 36 37 CONECT 16 17 38 39 CONECT 17 18 18 19 CONECT 19 20 40 CONECT 20 21 41 42 CONECT 21 22 43 44 CONECT 22 45 END COMPND PNS HETATM 1 C1 PNS 0 -3.007 2.601 -0.260 1.00 0.00 C HETATM 2 C2 PNS 0 -2.668 1.158 0.160 1.00 0.00 C HETATM 3 C3 PNS 0 -2.480 1.041 1.646 1.00 0.00 C HETATM 4 C4 PNS 0 -3.739 0.256 -0.348 1.00 0.00 C HETATM 5 O1 PNS 0 -3.870 0.268 -1.721 1.00 0.00 O HETATM 6 P1 PNS 0 -5.064 -0.738 -2.295 1.00 0.00 P HETATM 7 O2 PNS 0 -6.537 0.124 -2.253 1.00 0.00 O HETATM 8 O3 PNS 0 -4.810 -1.213 -3.892 1.00 0.00 O HETATM 9 O4 PNS 0 -5.243 -1.986 -1.466 1.00 0.00 O HETATM 10 C5 PNS 0 -1.326 0.887 -0.522 1.00 0.00 C HETATM 11 O5 PNS 0 -0.401 1.830 -0.048 1.00 0.00 O HETATM 12 C6 PNS 0 -0.809 -0.472 -0.273 1.00 0.00 C HETATM 13 O6 PNS 0 -1.401 -1.508 -0.651 1.00 0.00 O HETATM 14 N1 PNS 0 0.418 -0.633 0.428 1.00 0.00 N HETATM 15 C7 PNS 0 0.959 -1.934 0.693 1.00 0.00 C HETATM 16 C8 PNS 0 2.266 -1.860 1.447 1.00 0.00 C HETATM 17 C9 PNS 0 3.286 -1.109 0.680 1.00 0.00 C HETATM 18 O7 PNS 0 2.996 -0.638 -0.443 1.00 0.00 O HETATM 19 N2 PNS 0 4.586 -0.917 1.200 1.00 0.00 N HETATM 20 C10 PNS 0 5.558 -0.186 0.441 1.00 0.00 C HETATM 21 C11 PNS 0 6.882 -0.095 1.176 1.00 0.00 C HETATM 22 S1 PNS 0 8.046 0.833 0.162 1.00 0.00 S HETATM 23 H1 PNS 0 -2.580 3.330 0.455 1.00 0.00 H HETATM 24 H2 PNS 0 -4.107 2.755 -0.264 1.00 0.00 H HETATM 25 H3 PNS 0 -2.601 2.805 -1.255 1.00 0.00 H HETATM 26 H4 PNS 0 -2.891 0.069 2.039 1.00 0.00 H HETATM 27 H5 PNS 0 -1.399 1.018 1.948 1.00 0.00 H HETATM 28 H6 PNS 0 -2.977 1.915 2.150 1.00 0.00 H HETATM 29 H7 PNS 0 -3.594 -0.782 -0.012 1.00 0.00 H HETATM 30 H8 PNS 0 -4.722 0.564 0.134 1.00 0.00 H HETATM 31 H9 PNS 0 -6.836 0.281 -1.317 1.00 0.00 H HETATM 32 H10 PNS 0 -5.715 -1.492 -4.241 1.00 0.00 H HETATM 33 H11 PNS 0 -1.462 1.087 -1.601 1.00 0.00 H HETATM 34 H12 PNS 0 -0.759 2.429 0.623 1.00 0.00 H HETATM 35 H13 PNS 0 0.965 0.195 0.772 1.00 0.00 H HETATM 36 H14 PNS 0 0.245 -2.482 1.338 1.00 0.00 H HETATM 37 H15 PNS 0 1.092 -2.516 -0.244 1.00 0.00 H HETATM 38 H16 PNS 0 2.081 -1.399 2.445 1.00 0.00 H HETATM 39 H17 PNS 0 2.590 -2.927 1.611 1.00 0.00 H HETATM 40 H18 PNS 0 4.847 -1.304 2.141 1.00 0.00 H HETATM 41 H19 PNS 0 5.783 -0.660 -0.548 1.00 0.00 H HETATM 42 H20 PNS 0 5.213 0.849 0.253 1.00 0.00 H HETATM 43 H21 PNS 0 7.294 -1.092 1.390 1.00 0.00 H HETATM 44 H22 PNS 0 6.724 0.430 2.163 1.00 0.00 H HETATM 45 H23 PNS 0 9.163 1.218 0.959 1.00 0.00 H CONECT 1 2 23 24 25 CONECT 2 3 4 10 CONECT 3 26 27 28 CONECT 4 5 29 30 CONECT 5 6 CONECT 6 7 8 9 9 CONECT 7 31 CONECT 8 32 CONECT 10 11 12 33 CONECT 11 34 CONECT 12 13 13 14 CONECT 14 15 35 CONECT 15 16 36 37 CONECT 16 17 38 39 CONECT 17 18 18 19 CONECT 19 20 40 CONECT 20 21 41 42 CONECT 21 22 43 44 CONECT 22 45 END COMPND PNS HETATM 1 C1 PNS 0 -3.285 1.460 -1.182 1.00 0.00 C HETATM 2 C2 PNS 0 -3.022 0.088 -0.656 1.00 0.00 C HETATM 3 C3 PNS 0 -2.472 -0.846 -1.702 1.00 0.00 C HETATM 4 C4 PNS 0 -4.385 -0.493 -0.248 1.00 0.00 C HETATM 5 O1 PNS 0 -4.883 0.369 0.727 1.00 0.00 O HETATM 6 P1 PNS 0 -6.378 -0.155 1.262 1.00 0.00 P HETATM 7 O2 PNS 0 -6.370 -1.831 1.500 1.00 0.00 O HETATM 8 O3 PNS 0 -6.705 0.574 2.767 1.00 0.00 O HETATM 9 O4 PNS 0 -7.484 0.218 0.318 1.00 0.00 O HETATM 10 C5 PNS 0 -2.150 0.158 0.564 1.00 0.00 C HETATM 11 O5 PNS 0 -1.919 -1.146 1.053 1.00 0.00 O HETATM 12 C6 PNS 0 -0.866 0.798 0.186 1.00 0.00 C HETATM 13 O6 PNS 0 -0.821 1.963 -0.242 1.00 0.00 O HETATM 14 N1 PNS 0 0.330 0.055 0.318 1.00 0.00 N HETATM 15 C7 PNS 0 1.578 0.655 -0.042 1.00 0.00 C HETATM 16 C8 PNS 0 2.702 -0.321 0.183 1.00 0.00 C HETATM 17 C9 PNS 0 3.975 0.328 -0.198 1.00 0.00 C HETATM 18 O7 PNS 0 3.956 1.503 -0.621 1.00 0.00 O HETATM 19 N2 PNS 0 5.189 -0.405 -0.070 1.00 0.00 N HETATM 20 C10 PNS 0 6.431 0.255 -0.452 1.00 0.00 C HETATM 21 C11 PNS 0 7.573 -0.711 -0.232 1.00 0.00 C HETATM 22 S1 PNS 0 9.116 0.114 -0.707 1.00 0.00 S HETATM 23 H1 PNS 0 -2.551 1.789 -1.952 1.00 0.00 H HETATM 24 H2 PNS 0 -4.328 1.541 -1.619 1.00 0.00 H HETATM 25 H3 PNS 0 -3.249 2.176 -0.344 1.00 0.00 H HETATM 26 H4 PNS 0 -1.732 -0.380 -2.364 1.00 0.00 H HETATM 27 H5 PNS 0 -2.077 -1.734 -1.187 1.00 0.00 H HETATM 28 H6 PNS 0 -3.336 -1.187 -2.319 1.00 0.00 H HETATM 29 H7 PNS 0 -5.031 -0.431 -1.151 1.00 0.00 H HETATM 30 H8 PNS 0 -4.225 -1.515 0.116 1.00 0.00 H HETATM 31 H9 PNS 0 -5.600 -2.045 2.076 1.00 0.00 H HETATM 32 H10 PNS 0 -5.987 1.202 3.010 1.00 0.00 H HETATM 33 H11 PNS 0 -2.630 0.717 1.392 1.00 0.00 H HETATM 34 H12 PNS 0 -1.584 -1.138 1.980 1.00 0.00 H HETATM 35 H13 PNS 0 0.303 -0.906 0.669 1.00 0.00 H HETATM 36 H14 PNS 0 1.608 0.914 -1.139 1.00 0.00 H HETATM 37 H15 PNS 0 1.758 1.604 0.525 1.00 0.00 H HETATM 38 H16 PNS 0 2.518 -1.207 -0.482 1.00 0.00 H HETATM 39 H17 PNS 0 2.704 -0.666 1.237 1.00 0.00 H HETATM 40 H18 PNS 0 5.182 -1.368 0.280 1.00 0.00 H HETATM 41 H19 PNS 0 6.391 0.592 -1.495 1.00 0.00 H HETATM 42 H20 PNS 0 6.541 1.158 0.178 1.00 0.00 H HETATM 43 H21 PNS 0 7.440 -1.584 -0.882 1.00 0.00 H HETATM 44 H22 PNS 0 7.611 -1.007 0.832 1.00 0.00 H HETATM 45 H23 PNS 0 10.166 -0.346 0.113 1.00 0.00 H CONECT 1 2 23 24 25 CONECT 2 3 4 10 CONECT 3 26 27 28 CONECT 4 5 29 30 CONECT 5 6 CONECT 6 7 8 9 9 CONECT 7 31 CONECT 8 32 CONECT 10 11 12 33 CONECT 11 34 CONECT 12 13 13 14 CONECT 14 15 35 CONECT 15 16 36 37 CONECT 16 17 38 39 CONECT 17 18 18 19 CONECT 19 20 40 CONECT 20 21 41 42 CONECT 21 22 43 44 CONECT 22 45 END COMPND PNS HETATM 1 C1 PNS 0 -2.644 -0.963 -1.310 1.00 0.00 C HETATM 2 C2 PNS 0 -2.707 -0.986 0.197 1.00 0.00 C HETATM 3 C3 PNS 0 -3.061 -2.484 0.511 1.00 0.00 C HETATM 4 C4 PNS 0 -3.812 -0.164 0.780 1.00 0.00 C HETATM 5 O1 PNS 0 -3.745 1.154 0.441 1.00 0.00 O HETATM 6 P1 PNS 0 -4.957 2.105 1.069 1.00 0.00 P HETATM 7 O2 PNS 0 -6.390 1.254 1.334 1.00 0.00 O HETATM 8 O3 PNS 0 -5.318 3.318 -0.079 1.00 0.00 O HETATM 9 O4 PNS 0 -4.508 2.830 2.321 1.00 0.00 O HETATM 10 C5 PNS 0 -1.363 -0.804 0.810 1.00 0.00 C HETATM 11 O5 PNS 0 -0.546 -1.889 0.363 1.00 0.00 O HETATM 12 C6 PNS 0 -0.645 0.436 0.447 1.00 0.00 C HETATM 13 O6 PNS 0 -1.022 1.584 0.780 1.00 0.00 O HETATM 14 N1 PNS 0 0.535 0.335 -0.318 1.00 0.00 N HETATM 15 C7 PNS 0 1.238 1.545 -0.674 1.00 0.00 C HETATM 16 C8 PNS 0 2.460 1.259 -1.481 1.00 0.00 C HETATM 17 C9 PNS 0 3.406 0.404 -0.736 1.00 0.00 C HETATM 18 O7 PNS 0 3.089 0.037 0.425 1.00 0.00 O HETATM 19 N2 PNS 0 4.646 -0.002 -1.305 1.00 0.00 N HETATM 20 C10 PNS 0 5.600 -0.826 -0.633 1.00 0.00 C HETATM 21 C11 PNS 0 6.136 -0.255 0.647 1.00 0.00 C HETATM 22 S1 PNS 0 7.328 -1.465 1.326 1.00 0.00 S HETATM 23 H1 PNS 0 -2.360 -1.935 -1.739 1.00 0.00 H HETATM 24 H2 PNS 0 -1.869 -0.201 -1.600 1.00 0.00 H HETATM 25 H3 PNS 0 -3.593 -0.601 -1.751 1.00 0.00 H HETATM 26 H4 PNS 0 -4.100 -2.682 0.244 1.00 0.00 H HETATM 27 H5 PNS 0 -2.367 -3.067 -0.113 1.00 0.00 H HETATM 28 H6 PNS 0 -2.828 -2.621 1.579 1.00 0.00 H HETATM 29 H7 PNS 0 -3.668 -0.206 1.903 1.00 0.00 H HETATM 30 H8 PNS 0 -4.813 -0.622 0.624 1.00 0.00 H HETATM 31 H9 PNS 0 -6.719 0.951 0.458 1.00 0.00 H HETATM 32 H10 PNS 0 -4.445 3.675 -0.388 1.00 0.00 H HETATM 33 H11 PNS 0 -1.421 -0.881 1.909 1.00 0.00 H HETATM 34 H12 PNS 0 -0.654 -1.924 -0.621 1.00 0.00 H HETATM 35 H13 PNS 0 0.889 -0.588 -0.618 1.00 0.00 H HETATM 36 H14 PNS 0 1.461 2.134 0.253 1.00 0.00 H HETATM 37 H15 PNS 0 0.540 2.191 -1.258 1.00 0.00 H HETATM 38 H16 PNS 0 2.940 2.257 -1.706 1.00 0.00 H HETATM 39 H17 PNS 0 2.135 0.766 -2.423 1.00 0.00 H HETATM 40 H18 PNS 0 4.860 0.331 -2.275 1.00 0.00 H HETATM 41 H19 PNS 0 5.123 -1.818 -0.394 1.00 0.00 H HETATM 42 H20 PNS 0 6.445 -1.055 -1.305 1.00 0.00 H HETATM 43 H21 PNS 0 5.345 -0.069 1.371 1.00 0.00 H HETATM 44 H22 PNS 0 6.726 0.646 0.386 1.00 0.00 H HETATM 45 H23 PNS 0 8.655 -1.106 0.983 1.00 0.00 H CONECT 1 2 23 24 25 CONECT 2 3 4 10 CONECT 3 26 27 28 CONECT 4 5 29 30 CONECT 5 6 CONECT 6 7 8 9 9 CONECT 7 31 CONECT 8 32 CONECT 10 11 12 33 CONECT 11 34 CONECT 12 13 13 14 CONECT 14 15 35 CONECT 15 16 36 37 CONECT 16 17 38 39 CONECT 17 18 18 19 CONECT 19 20 40 CONECT 20 21 41 42 CONECT 21 22 43 44 CONECT 22 45 END COMPND PNS HETATM 1 C1 PNS 0 -2.414 0.232 1.650 1.00 0.00 C HETATM 2 C2 PNS 0 -2.768 0.496 0.228 1.00 0.00 C HETATM 3 C3 PNS 0 -2.601 1.980 -0.053 1.00 0.00 C HETATM 4 C4 PNS 0 -4.199 0.111 -0.049 1.00 0.00 C HETATM 5 O1 PNS 0 -4.431 -1.224 0.191 1.00 0.00 O HETATM 6 P1 PNS 0 -6.079 -1.511 -0.164 1.00 0.00 P HETATM 7 O2 PNS 0 -6.935 -0.066 0.043 1.00 0.00 O HETATM 8 O3 PNS 0 -6.650 -2.637 0.959 1.00 0.00 O HETATM 9 O4 PNS 0 -6.249 -1.992 -1.578 1.00 0.00 O HETATM 10 C5 PNS 0 -1.810 -0.264 -0.686 1.00 0.00 C HETATM 11 O5 PNS 0 -2.210 0.020 -2.017 1.00 0.00 O HETATM 12 C6 PNS 0 -0.418 0.205 -0.535 1.00 0.00 C HETATM 13 O6 PNS 0 0.021 0.961 -1.468 1.00 0.00 O HETATM 14 N1 PNS 0 0.429 -0.122 0.538 1.00 0.00 N HETATM 15 C7 PNS 0 1.778 0.365 0.629 1.00 0.00 C HETATM 16 C8 PNS 0 2.610 -0.113 -0.508 1.00 0.00 C HETATM 17 C9 PNS 0 4.021 0.403 -0.392 1.00 0.00 C HETATM 18 O7 PNS 0 4.270 1.122 0.595 1.00 0.00 O HETATM 19 N2 PNS 0 4.982 0.064 -1.374 1.00 0.00 N HETATM 20 C10 PNS 0 6.350 0.522 -1.320 1.00 0.00 C HETATM 21 C11 PNS 0 7.029 0.028 -0.086 1.00 0.00 C HETATM 22 S1 PNS 0 7.001 -1.791 -0.090 1.00 0.00 S HETATM 23 H1 PNS 0 -2.230 -0.843 1.772 1.00 0.00 H HETATM 24 H2 PNS 0 -3.223 0.558 2.357 1.00 0.00 H HETATM 25 H3 PNS 0 -1.538 0.828 1.935 1.00 0.00 H HETATM 26 H4 PNS 0 -1.568 2.261 0.268 1.00 0.00 H HETATM 27 H5 PNS 0 -3.347 2.528 0.533 1.00 0.00 H HETATM 28 H6 PNS 0 -2.702 2.175 -1.139 1.00 0.00 H HETATM 29 H7 PNS 0 -4.859 0.752 0.558 1.00 0.00 H HETATM 30 H8 PNS 0 -4.366 0.313 -1.145 1.00 0.00 H HETATM 31 H9 PNS 0 -6.573 0.607 -0.596 1.00 0.00 H HETATM 32 H10 PNS 0 -5.995 -3.374 0.984 1.00 0.00 H HETATM 33 H11 PNS 0 -1.863 -1.351 -0.568 1.00 0.00 H HETATM 34 H12 PNS 0 -2.084 -0.792 -2.579 1.00 0.00 H HETATM 35 H13 PNS 0 0.059 -0.760 1.294 1.00 0.00 H HETATM 36 H14 PNS 0 2.232 0.059 1.612 1.00 0.00 H HETATM 37 H15 PNS 0 1.770 1.492 0.613 1.00 0.00 H HETATM 38 H16 PNS 0 2.241 0.125 -1.515 1.00 0.00 H HETATM 39 H17 PNS 0 2.695 -1.223 -0.464 1.00 0.00 H HETATM 40 H18 PNS 0 4.644 -0.556 -2.172 1.00 0.00 H HETATM 41 H19 PNS 0 6.878 0.152 -2.224 1.00 0.00 H HETATM 42 H20 PNS 0 6.374 1.633 -1.400 1.00 0.00 H HETATM 43 H21 PNS 0 6.576 0.469 0.813 1.00 0.00 H HETATM 44 H22 PNS 0 8.108 0.372 -0.147 1.00 0.00 H HETATM 45 H23 PNS 0 7.042 -2.216 1.251 1.00 0.00 H CONECT 1 2 23 24 25 CONECT 2 3 4 10 CONECT 3 26 27 28 CONECT 4 5 29 30 CONECT 5 6 CONECT 6 7 8 9 9 CONECT 7 31 CONECT 8 32 CONECT 10 11 12 33 CONECT 11 34 CONECT 12 13 13 14 CONECT 14 15 35 CONECT 15 16 36 37 CONECT 16 17 38 39 CONECT 17 18 18 19 CONECT 19 20 40 CONECT 20 21 41 42 CONECT 21 22 43 44 CONECT 22 45 END COMPND PNS HETATM 1 C1 PNS 0 -2.444 1.081 -1.441 1.00 0.00 C HETATM 2 C2 PNS 0 -2.397 -0.119 -0.502 1.00 0.00 C HETATM 3 C3 PNS 0 -2.865 0.332 0.844 1.00 0.00 C HETATM 4 C4 PNS 0 -3.521 -1.033 -1.041 1.00 0.00 C HETATM 5 O1 PNS 0 -4.740 -0.365 -0.986 1.00 0.00 O HETATM 6 P1 PNS 0 -6.006 -1.291 -1.554 1.00 0.00 P HETATM 7 O2 PNS 0 -7.160 -0.391 -2.387 1.00 0.00 O HETATM 8 O3 PNS 0 -6.781 -1.995 -0.212 1.00 0.00 O HETATM 9 O4 PNS 0 -5.444 -2.407 -2.391 1.00 0.00 O HETATM 10 C5 PNS 0 -1.100 -0.839 -0.552 1.00 0.00 C HETATM 11 O5 PNS 0 -0.831 -1.339 -1.830 1.00 0.00 O HETATM 12 C6 PNS 0 0.089 0.046 -0.198 1.00 0.00 C HETATM 13 O6 PNS 0 0.869 0.348 -1.132 1.00 0.00 O HETATM 14 N1 PNS 0 0.314 0.503 1.089 1.00 0.00 N HETATM 15 C7 PNS 0 1.230 1.290 1.790 1.00 0.00 C HETATM 16 C8 PNS 0 2.656 0.947 1.896 1.00 0.00 C HETATM 17 C9 PNS 0 3.517 1.065 0.728 1.00 0.00 C HETATM 18 O7 PNS 0 3.282 1.896 -0.173 1.00 0.00 O HETATM 19 N2 PNS 0 4.679 0.244 0.534 1.00 0.00 N HETATM 20 C10 PNS 0 5.515 0.381 -0.632 1.00 0.00 C HETATM 21 C11 PNS 0 6.640 -0.599 -0.561 1.00 0.00 C HETATM 22 S1 PNS 0 7.711 -0.448 -2.020 1.00 0.00 S HETATM 23 H1 PNS 0 -2.650 0.794 -2.479 1.00 0.00 H HETATM 24 H2 PNS 0 -3.301 1.701 -1.103 1.00 0.00 H HETATM 25 H3 PNS 0 -1.534 1.707 -1.335 1.00 0.00 H HETATM 26 H4 PNS 0 -3.977 0.525 0.803 1.00 0.00 H HETATM 27 H5 PNS 0 -2.771 -0.494 1.578 1.00 0.00 H HETATM 28 H6 PNS 0 -2.445 1.296 1.181 1.00 0.00 H HETATM 29 H7 PNS 0 -3.575 -1.879 -0.328 1.00 0.00 H HETATM 30 H8 PNS 0 -3.273 -1.424 -2.035 1.00 0.00 H HETATM 31 H9 PNS 0 -6.914 0.554 -2.488 1.00 0.00 H HETATM 32 H10 PNS 0 -7.145 -1.251 0.346 1.00 0.00 H HETATM 33 H11 PNS 0 -1.102 -1.681 0.136 1.00 0.00 H HETATM 34 H12 PNS 0 -0.306 -0.747 -2.384 1.00 0.00 H HETATM 35 H13 PNS 0 -0.472 0.101 1.794 1.00 0.00 H HETATM 36 H14 PNS 0 1.192 2.386 1.455 1.00 0.00 H HETATM 37 H15 PNS 0 0.855 1.415 2.867 1.00 0.00 H HETATM 38 H16 PNS 0 3.157 1.596 2.704 1.00 0.00 H HETATM 39 H17 PNS 0 2.792 -0.096 2.377 1.00 0.00 H HETATM 40 H18 PNS 0 4.910 -0.470 1.273 1.00 0.00 H HETATM 41 H19 PNS 0 4.891 0.184 -1.545 1.00 0.00 H HETATM 42 H20 PNS 0 5.941 1.400 -0.709 1.00 0.00 H HETATM 43 H21 PNS 0 7.262 -0.385 0.320 1.00 0.00 H HETATM 44 H22 PNS 0 6.265 -1.651 -0.491 1.00 0.00 H HETATM 45 H23 PNS 0 8.987 -0.890 -1.679 1.00 0.00 H CONECT 1 2 23 24 25 CONECT 2 3 4 10 CONECT 3 26 27 28 CONECT 4 5 29 30 CONECT 5 6 CONECT 6 7 8 9 9 CONECT 7 31 CONECT 8 32 CONECT 10 11 12 33 CONECT 11 34 CONECT 12 13 13 14 CONECT 14 15 35 CONECT 15 16 36 37 CONECT 16 17 38 39 CONECT 17 18 18 19 CONECT 19 20 40 CONECT 20 21 41 42 CONECT 21 22 43 44 CONECT 22 45 END COMPND PNS HETATM 1 C1 PNS 0 -4.350 -1.106 -1.448 1.00 0.00 C HETATM 2 C2 PNS 0 -2.960 -0.438 -1.380 1.00 0.00 C HETATM 3 C3 PNS 0 -2.504 -0.149 -2.771 1.00 0.00 C HETATM 4 C4 PNS 0 -3.182 0.817 -0.576 1.00 0.00 C HETATM 5 O1 PNS 0 -3.660 0.421 0.688 1.00 0.00 O HETATM 6 P1 PNS 0 -3.950 1.734 1.689 1.00 0.00 P HETATM 7 O2 PNS 0 -4.305 3.133 0.822 1.00 0.00 O HETATM 8 O3 PNS 0 -5.299 1.373 2.659 1.00 0.00 O HETATM 9 O4 PNS 0 -2.762 1.925 2.609 1.00 0.00 O HETATM 10 C5 PNS 0 -2.049 -1.403 -0.644 1.00 0.00 C HETATM 11 O5 PNS 0 -2.104 -2.575 -1.468 1.00 0.00 O HETATM 12 C6 PNS 0 -0.649 -0.978 -0.573 1.00 0.00 C HETATM 13 O6 PNS 0 0.162 -1.541 -1.402 1.00 0.00 O HETATM 14 N1 PNS 0 -0.149 -0.005 0.340 1.00 0.00 N HETATM 15 C7 PNS 0 1.218 0.400 0.394 1.00 0.00 C HETATM 16 C8 PNS 0 2.199 -0.697 0.707 1.00 0.00 C HETATM 17 C9 PNS 0 3.575 -0.079 0.722 1.00 0.00 C HETATM 18 O7 PNS 0 3.745 1.136 0.501 1.00 0.00 O HETATM 19 N2 PNS 0 4.686 -0.898 0.993 1.00 0.00 N HETATM 20 C10 PNS 0 6.012 -0.335 1.009 1.00 0.00 C HETATM 21 C11 PNS 0 6.477 0.263 -0.273 1.00 0.00 C HETATM 22 S1 PNS 0 8.167 0.888 -0.002 1.00 0.00 S HETATM 23 H1 PNS 0 -4.253 -2.067 -1.972 1.00 0.00 H HETATM 24 H2 PNS 0 -4.662 -1.265 -0.384 1.00 0.00 H HETATM 25 H3 PNS 0 -5.052 -0.406 -1.948 1.00 0.00 H HETATM 26 H4 PNS 0 -3.405 0.160 -3.379 1.00 0.00 H HETATM 27 H5 PNS 0 -1.738 0.646 -2.807 1.00 0.00 H HETATM 28 H6 PNS 0 -2.164 -1.100 -3.229 1.00 0.00 H HETATM 29 H7 PNS 0 -2.302 1.444 -0.474 1.00 0.00 H HETATM 30 H8 PNS 0 -3.956 1.470 -1.074 1.00 0.00 H HETATM 31 H9 PNS 0 -3.596 3.252 0.156 1.00 0.00 H HETATM 32 H10 PNS 0 -5.992 0.891 2.109 1.00 0.00 H HETATM 33 H11 PNS 0 -2.501 -1.687 0.309 1.00 0.00 H HETATM 34 H12 PNS 0 -2.507 -3.322 -1.000 1.00 0.00 H HETATM 35 H13 PNS 0 -0.823 0.414 1.006 1.00 0.00 H HETATM 36 H14 PNS 0 1.340 1.239 1.089 1.00 0.00 H HETATM 37 H15 PNS 0 1.470 0.829 -0.620 1.00 0.00 H HETATM 38 H16 PNS 0 2.163 -1.548 0.004 1.00 0.00 H HETATM 39 H17 PNS 0 1.939 -1.097 1.709 1.00 0.00 H HETATM 40 H18 PNS 0 4.531 -1.934 1.185 1.00 0.00 H HETATM 41 H19 PNS 0 6.705 -1.115 1.396 1.00 0.00 H HETATM 42 H20 PNS 0 6.004 0.501 1.774 1.00 0.00 H HETATM 43 H21 PNS 0 6.472 -0.534 -1.054 1.00 0.00 H HETATM 44 H22 PNS 0 5.879 1.117 -0.567 1.00 0.00 H HETATM 45 H23 PNS 0 8.130 2.226 0.428 1.00 0.00 H CONECT 1 2 23 24 25 CONECT 2 3 4 10 CONECT 3 26 27 28 CONECT 4 5 29 30 CONECT 5 6 CONECT 6 7 8 9 9 CONECT 7 31 CONECT 8 32 CONECT 10 11 12 33 CONECT 11 34 CONECT 12 13 13 14 CONECT 14 15 35 CONECT 15 16 36 37 CONECT 16 17 38 39 CONECT 17 18 18 19 CONECT 19 20 40 CONECT 20 21 41 42 CONECT 21 22 43 44 CONECT 22 45 END