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CDEBRN.xaa.pdbqt_MODEL3876_out.pdbqt
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MODEL 1
REMARK VINA RESULT: -6.7 0.000 0.000
REMARK Name = ZINC000078995837
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C LIG 1 174.008 171.994 227.962 0.00 0.00 +0.030 C
ENDROOT
BRANCH 1 2
ATOM 2 C LIG 1 172.850 170.996 228.017 0.00 0.00 +0.320 C
BRANCH 2 7
ATOM 3 C LIG 1 171.800 169.460 226.312 0.00 0.00 -0.170 A
ATOM 4 N LIG 1 171.746 169.430 225.009 0.00 0.00 -0.230 NA
ATOM 5 N LIG 1 172.393 170.430 224.525 0.00 0.00 -0.300 NA
ATOM 6 C LIG 1 172.889 171.145 225.497 0.00 0.00 +0.400 A
ATOM 7 N LIG 1 172.523 170.552 226.661 0.00 0.00 -0.440 N
BRANCH 3 9
ATOM 8 C LIG 1 169.413 168.051 226.704 0.00 0.00 -0.180 C
ATOM 9 S LIG 1 171.063 168.301 227.416 0.00 0.00 +1.390 S
ATOM 10 O LIG 1 171.845 167.130 227.219 0.00 0.00 -0.810 OA
ENDBRANCH 3 9
ENDBRANCH 2 7
ENDBRANCH 1 2
BRANCH 1 11
ATOM 11 C LIG 1 173.635 173.253 228.748 0.00 0.00 +0.210 C
BRANCH 11 12
ATOM 12 O LIG 1 173.587 174.372 227.861 0.00 0.00 -0.310 OA
BRANCH 12 13
ATOM 13 C LIG 1 172.398 175.014 227.743 0.00 0.00 +0.160 A
ATOM 14 C LIG 1 171.274 174.318 227.314 0.00 0.00 -0.070 A
ATOM 15 C LIG 1 170.064 174.966 227.193 0.00 0.00 +0.110 A
ATOM 16 C LIG 1 169.969 176.326 227.502 0.00 0.00 -0.070 A
ATOM 17 C LIG 1 171.101 177.022 227.933 0.00 0.00 +0.110 A
ATOM 18 C LIG 1 172.305 176.365 228.056 0.00 0.00 -0.010 A
BRANCH 16 19
ATOM 19 C LIG 1 168.713 177.004 227.378 0.00 0.00 +0.250 C
ATOM 20 N LIG 1 167.717 177.540 227.279 0.00 0.00 -0.420 NA
ENDBRANCH 16 19
ENDBRANCH 12 13
ENDBRANCH 11 12
ENDBRANCH 1 11
TORSDOF 7
ENDMDL
MODEL 2
REMARK VINA RESULT: -6.6 1.911 2.359
REMARK Name = ZINC000078995837
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C LIG 1 174.060 172.130 227.747 0.00 0.00 +0.030 C
ENDROOT
BRANCH 1 2
ATOM 2 C LIG 1 172.974 171.065 227.588 0.00 0.00 +0.320 C
BRANCH 2 7
ATOM 3 C LIG 1 174.106 169.310 226.171 0.00 0.00 -0.170 A
ATOM 4 N LIG 1 173.990 168.909 224.935 0.00 0.00 -0.230 NA
ATOM 5 N LIG 1 173.083 169.598 224.339 0.00 0.00 -0.300 NA
ATOM 6 C LIG 1 172.577 170.469 225.168 0.00 0.00 +0.400 A
ATOM 7 N LIG 1 173.208 170.308 226.357 0.00 0.00 -0.440 N
BRANCH 3 9
ATOM 8 C LIG 1 174.911 166.880 227.304 0.00 0.00 -0.180 C
ATOM 9 S LIG 1 175.216 168.667 227.379 0.00 0.00 +1.390 S
ATOM 10 O LIG 1 176.493 168.952 226.823 0.00 0.00 -0.810 OA
ENDBRANCH 3 9
ENDBRANCH 2 7
ENDBRANCH 1 2
BRANCH 1 11
ATOM 11 C LIG 1 173.536 173.266 228.629 0.00 0.00 +0.210 C
BRANCH 11 12
ATOM 12 O LIG 1 173.517 174.482 227.878 0.00 0.00 -0.310 OA
BRANCH 12 13
ATOM 13 C LIG 1 172.321 175.112 227.757 0.00 0.00 +0.160 A
ATOM 14 C LIG 1 172.216 176.464 228.060 0.00 0.00 -0.070 A
ATOM 15 C LIG 1 171.004 177.108 227.938 0.00 0.00 +0.110 A
ATOM 16 C LIG 1 169.879 176.398 227.508 0.00 0.00 -0.070 A
ATOM 17 C LIG 1 169.989 175.038 227.204 0.00 0.00 +0.110 A
ATOM 18 C LIG 1 171.206 174.405 227.324 0.00 0.00 -0.010 A
BRANCH 16 19
ATOM 19 C LIG 1 168.617 177.063 227.380 0.00 0.00 +0.250 C
ATOM 20 N LIG 1 167.617 177.591 227.278 0.00 0.00 -0.420 NA
ENDBRANCH 16 19
ENDBRANCH 12 13
ENDBRANCH 11 12
ENDBRANCH 1 11
TORSDOF 7
ENDMDL
MODEL 3
REMARK VINA RESULT: -6.5 1.647 1.851
REMARK Name = ZINC000078995837
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C LIG 1 174.474 172.420 227.223 0.00 0.00 +0.030 C
ENDROOT
BRANCH 1 2
ATOM 2 C LIG 1 173.321 171.434 227.420 0.00 0.00 +0.320 C
BRANCH 2 7
ATOM 3 C LIG 1 172.211 170.345 225.433 0.00 0.00 -0.170 A
ATOM 4 N LIG 1 172.567 169.445 224.558 0.00 0.00 -0.230 NA
ATOM 5 N LIG 1 173.764 169.047 224.807 0.00 0.00 -0.300 NA
ATOM 6 C LIG 1 174.227 169.676 225.852 0.00 0.00 +0.400 A
ATOM 7 N LIG 1 173.257 170.522 226.277 0.00 0.00 -0.440 N
BRANCH 3 9
ATOM 8 C LIG 1 170.416 171.725 223.787 0.00 0.00 -0.180 C
ATOM 9 S LIG 1 170.663 171.183 225.500 0.00 0.00 +1.390 S
ATOM 10 O LIG 1 169.747 170.138 225.802 0.00 0.00 -0.810 OA
ENDBRANCH 3 9
ENDBRANCH 2 7
ENDBRANCH 1 2
BRANCH 1 11
ATOM 11 C LIG 1 173.928 173.743 226.684 0.00 0.00 +0.210 C
BRANCH 11 12
ATOM 12 O LIG 1 173.570 174.592 227.778 0.00 0.00 -0.310 OA
BRANCH 12 13
ATOM 13 C LIG 1 172.365 175.211 227.708 0.00 0.00 +0.160 A
ATOM 14 C LIG 1 171.256 174.518 227.237 0.00 0.00 -0.070 A
ATOM 15 C LIG 1 170.030 175.143 227.165 0.00 0.00 +0.110 A
ATOM 16 C LIG 1 169.903 176.476 227.567 0.00 0.00 -0.070 A
ATOM 17 C LIG 1 171.021 177.169 228.041 0.00 0.00 +0.110 A
ATOM 18 C LIG 1 172.241 176.534 228.114 0.00 0.00 -0.010 A
BRANCH 16 19
ATOM 19 C LIG 1 168.631 177.129 227.494 0.00 0.00 +0.250 C
ATOM 20 N LIG 1 167.621 177.646 227.437 0.00 0.00 -0.420 NA
ENDBRANCH 16 19
ENDBRANCH 12 13
ENDBRANCH 11 12
ENDBRANCH 1 11
TORSDOF 7
ENDMDL
MODEL 4
REMARK VINA RESULT: -6.4 1.983 2.479
REMARK Name = ZINC000078995837
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C LIG 1 174.200 171.737 228.482 0.00 0.00 +0.030 C
ENDROOT
BRANCH 1 2
ATOM 2 C LIG 1 174.605 171.835 227.010 0.00 0.00 +0.320 C
BRANCH 2 7
ATOM 3 C LIG 1 173.727 169.929 225.609 0.00 0.00 -0.170 A
ATOM 4 N LIG 1 174.150 168.729 225.317 0.00 0.00 -0.230 NA
ATOM 5 N LIG 1 175.273 168.511 225.903 0.00 0.00 -0.300 NA
ATOM 6 C LIG 1 175.619 169.561 226.595 0.00 0.00 +0.400 A
ATOM 7 N LIG 1 174.650 170.494 226.425 0.00 0.00 -0.440 N
BRANCH 3 9
ATOM 8 C LIG 1 171.189 170.679 226.523 0.00 0.00 -0.180 C
ATOM 9 S LIG 1 172.237 170.679 225.042 0.00 0.00 +1.390 S
ATOM 10 O LIG 1 172.641 172.009 224.747 0.00 0.00 -0.810 OA
ENDBRANCH 3 9
ENDBRANCH 2 7
ENDBRANCH 1 2
BRANCH 1 11
ATOM 11 C LIG 1 173.666 173.090 228.956 0.00 0.00 +0.210 C
BRANCH 11 12
ATOM 12 O LIG 1 173.588 173.987 227.846 0.00 0.00 -0.310 OA
BRANCH 12 13
ATOM 13 C LIG 1 172.449 174.715 227.720 0.00 0.00 +0.160 A
ATOM 14 C LIG 1 172.464 176.078 227.990 0.00 0.00 -0.070 A
ATOM 15 C LIG 1 171.311 176.820 227.864 0.00 0.00 +0.110 A
ATOM 16 C LIG 1 170.124 176.200 227.464 0.00 0.00 -0.070 A
ATOM 17 C LIG 1 170.113 174.828 227.194 0.00 0.00 +0.110 A
ATOM 18 C LIG 1 171.272 174.095 227.318 0.00 0.00 -0.010 A
BRANCH 16 19
ATOM 19 C LIG 1 168.922 176.967 227.332 0.00 0.00 +0.250 C
ATOM 20 N LIG 1 167.970 177.577 227.225 0.00 0.00 -0.420 NA
ENDBRANCH 16 19
ENDBRANCH 12 13
ENDBRANCH 11 12
ENDBRANCH 1 11
TORSDOF 7
ENDMDL
MODEL 5
REMARK VINA RESULT: -6.2 1.873 2.336
REMARK Name = ZINC000078995837
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C LIG 1 174.476 172.020 227.365 0.00 0.00 +0.030 C
ENDROOT
BRANCH 1 2
ATOM 2 C LIG 1 174.888 170.832 226.494 0.00 0.00 +0.320 C
BRANCH 2 7
ATOM 3 C LIG 1 173.227 168.996 226.985 0.00 0.00 -0.170 A
ATOM 4 N LIG 1 172.176 168.517 226.376 0.00 0.00 -0.230 NA
ATOM 5 N LIG 1 171.984 169.155 225.277 0.00 0.00 -0.300 NA
ATOM 6 C LIG 1 172.902 170.071 225.134 0.00 0.00 +0.400 A
ATOM 7 N LIG 1 173.715 170.000 226.216 0.00 0.00 -0.440 N
BRANCH 3 9
ATOM 8 C LIG 1 172.581 168.888 229.706 0.00 0.00 -0.180 C
ATOM 9 S LIG 1 173.884 168.446 228.524 0.00 0.00 +1.390 S
ATOM 10 O LIG 1 173.923 167.034 228.369 0.00 0.00 -0.810 OA
ENDBRANCH 3 9
ENDBRANCH 2 7
ENDBRANCH 1 2
BRANCH 1 11
ATOM 11 C LIG 1 174.610 173.314 226.559 0.00 0.00 +0.210 C
BRANCH 11 12
ATOM 12 O LIG 1 173.511 173.426 225.652 0.00 0.00 -0.310 OA
BRANCH 12 13
ATOM 13 C LIG 1 172.352 173.927 226.148 0.00 0.00 +0.160 A
ATOM 14 C LIG 1 172.269 175.269 226.498 0.00 0.00 -0.070 A
ATOM 15 C LIG 1 171.094 175.781 227.002 0.00 0.00 +0.110 A
ATOM 16 C LIG 1 169.983 174.948 227.162 0.00 0.00 -0.070 A
ATOM 17 C LIG 1 170.070 173.598 226.809 0.00 0.00 +0.110 A
ATOM 18 C LIG 1 171.248 173.096 226.301 0.00 0.00 -0.010 A
BRANCH 16 19
ATOM 19 C LIG 1 168.759 175.476 227.685 0.00 0.00 +0.250 C
ATOM 20 N LIG 1 167.788 175.895 228.098 0.00 0.00 -0.420 NA
ENDBRANCH 16 19
ENDBRANCH 12 13
ENDBRANCH 11 12
ENDBRANCH 1 11
TORSDOF 7
ENDMDL
MODEL 6
REMARK VINA RESULT: -6.2 3.501 4.651
REMARK Name = ZINC000078995837
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C LIG 1 171.203 172.042 226.718 0.00 0.00 +0.030 C
ENDROOT
BRANCH 1 2
ATOM 2 C LIG 1 172.134 170.910 227.156 0.00 0.00 +0.320 C
BRANCH 2 7
ATOM 3 C LIG 1 173.769 169.468 225.886 0.00 0.00 -0.170 A
ATOM 4 N LIG 1 173.843 169.016 224.664 0.00 0.00 -0.230 NA
ATOM 5 N LIG 1 172.831 169.428 223.988 0.00 0.00 -0.300 NA
ATOM 6 C LIG 1 172.064 170.162 224.747 0.00 0.00 +0.400 A
ATOM 7 N LIG 1 172.635 170.205 225.975 0.00 0.00 -0.440 N
BRANCH 3 9
ATOM 8 C LIG 1 174.327 167.623 227.916 0.00 0.00 -0.180 C
ATOM 9 S LIG 1 174.925 169.170 227.182 0.00 0.00 +1.390 S
ATOM 10 O LIG 1 176.136 168.924 226.480 0.00 0.00 -0.810 OA
ENDBRANCH 3 9
ENDBRANCH 2 7
ENDBRANCH 1 2
BRANCH 1 11
ATOM 11 C LIG 1 171.937 173.380 226.835 0.00 0.00 +0.210 C
BRANCH 11 12
ATOM 12 O LIG 1 173.295 173.148 227.215 0.00 0.00 -0.310 OA
BRANCH 12 13
ATOM 13 C LIG 1 174.246 173.876 226.578 0.00 0.00 +0.160 A
ATOM 14 C LIG 1 175.126 173.251 225.702 0.00 0.00 -0.070 A
ATOM 15 C LIG 1 176.093 173.986 225.053 0.00 0.00 +0.110 A
ATOM 16 C LIG 1 176.189 175.363 225.276 0.00 0.00 -0.070 A
ATOM 17 C LIG 1 175.301 175.987 226.158 0.00 0.00 +0.110 A
ATOM 18 C LIG 1 174.334 175.245 226.798 0.00 0.00 -0.010 A
BRANCH 16 19
ATOM 19 C LIG 1 177.192 176.132 224.603 0.00 0.00 +0.250 C
ATOM 20 N LIG 1 177.988 176.740 224.069 0.00 0.00 -0.420 NA
ENDBRANCH 16 19
ENDBRANCH 12 13
ENDBRANCH 11 12
ENDBRANCH 1 11
TORSDOF 7
ENDMDL
MODEL 7
REMARK VINA RESULT: -6.1 3.357 6.625
REMARK Name = ZINC000078995837
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C LIG 1 172.374 173.865 225.118 0.00 0.00 +0.030 C
ENDROOT
BRANCH 1 2
ATOM 2 C LIG 1 172.024 174.839 226.244 0.00 0.00 +0.320 C
BRANCH 2 7
ATOM 3 C LIG 1 169.802 175.402 227.301 0.00 0.00 -0.170 A
ATOM 4 N LIG 1 168.739 174.721 227.629 0.00 0.00 -0.230 NA
ATOM 5 N LIG 1 168.910 173.482 227.332 0.00 0.00 -0.300 NA
ATOM 6 C LIG 1 170.089 173.316 226.799 0.00 0.00 +0.400 A
ATOM 7 N LIG 1 170.688 174.532 226.759 0.00 0.00 -0.440 N
BRANCH 3 9
ATOM 8 C LIG 1 171.598 177.225 228.437 0.00 0.00 -0.180 C
ATOM 9 S LIG 1 170.039 177.135 227.513 0.00 0.00 +1.390 S
ATOM 10 O LIG 1 170.250 177.595 226.185 0.00 0.00 -0.810 OA
ENDBRANCH 3 9
ENDBRANCH 2 7
ENDBRANCH 1 2
BRANCH 1 11
ATOM 11 C LIG 1 173.615 173.059 225.507 0.00 0.00 +0.210 C
BRANCH 11 12
ATOM 12 O LIG 1 173.511 171.737 224.975 0.00 0.00 -0.310 OA
BRANCH 12 13
ATOM 13 C LIG 1 172.494 170.966 225.436 0.00 0.00 +0.160 A
ATOM 14 C LIG 1 172.446 170.613 226.780 0.00 0.00 -0.070 A
ATOM 15 C LIG 1 171.416 169.830 227.252 0.00 0.00 +0.110 A
ATOM 16 C LIG 1 170.418 169.390 226.378 0.00 0.00 -0.070 A
ATOM 17 C LIG 1 170.470 169.747 225.028 0.00 0.00 +0.110 A
ATOM 18 C LIG 1 171.501 170.534 224.565 0.00 0.00 -0.010 A
BRANCH 16 19
ATOM 19 C LIG 1 169.345 168.576 226.865 0.00 0.00 +0.250 C
ATOM 20 N LIG 1 168.494 167.932 227.252 0.00 0.00 -0.420 NA
ENDBRANCH 16 19
ENDBRANCH 12 13
ENDBRANCH 11 12
ENDBRANCH 1 11
TORSDOF 7
ENDMDL
MODEL 8
REMARK VINA RESULT: -6.1 2.108 2.623
REMARK Name = ZINC000078995837
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C LIG 1 175.213 173.731 226.014 0.00 0.00 +0.030 C
ENDROOT
BRANCH 1 2
ATOM 2 C LIG 1 174.091 172.730 225.735 0.00 0.00 +0.320 C
BRANCH 2 7
ATOM 3 C LIG 1 172.493 171.538 227.282 0.00 0.00 -0.170 A
ATOM 4 N LIG 1 172.571 171.051 228.490 0.00 0.00 -0.230 NA
ATOM 5 N LIG 1 173.749 171.253 228.964 0.00 0.00 -0.300 NA
ATOM 6 C LIG 1 174.478 171.876 228.079 0.00 0.00 +0.400 A
ATOM 7 N LIG 1 173.703 172.070 226.983 0.00 0.00 -0.440 N
BRANCH 3 9
ATOM 8 C LIG 1 170.688 169.731 226.134 0.00 0.00 -0.180 C
ATOM 9 S LIG 1 171.081 171.500 226.229 0.00 0.00 +1.390 S
ATOM 10 O LIG 1 170.089 172.164 227.001 0.00 0.00 -0.810 OA
ENDBRANCH 3 9
ENDBRANCH 2 7
ENDBRANCH 1 2
BRANCH 1 11
ATOM 11 C LIG 1 174.631 175.145 226.083 0.00 0.00 +0.210 C
BRANCH 11 12
ATOM 12 O LIG 1 174.086 175.372 227.385 0.00 0.00 -0.310 OA
BRANCH 12 13
ATOM 13 C LIG 1 172.805 175.815 227.447 0.00 0.00 +0.160 A
ATOM 14 C LIG 1 171.834 175.244 226.632 0.00 0.00 -0.070 A
ATOM 15 C LIG 1 170.532 175.690 226.693 0.00 0.00 +0.110 A
ATOM 16 C LIG 1 170.188 176.718 227.575 0.00 0.00 -0.070 A
ATOM 17 C LIG 1 171.167 177.289 228.393 0.00 0.00 +0.110 A
ATOM 18 C LIG 1 172.466 176.833 228.329 0.00 0.00 -0.010 A
BRANCH 16 19
ATOM 19 C LIG 1 168.836 177.185 227.642 0.00 0.00 +0.250 C
ATOM 20 N LIG 1 167.763 177.554 227.694 0.00 0.00 -0.420 NA
ENDBRANCH 16 19
ENDBRANCH 12 13
ENDBRANCH 11 12
ENDBRANCH 1 11
TORSDOF 7
ENDMDL
MODEL 9
REMARK VINA RESULT: -6.1 2.308 2.573
REMARK Name = ZINC000078995837
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C LIG 1 175.061 171.574 226.338 0.00 0.00 +0.030 C
ENDROOT
BRANCH 1 2
ATOM 2 C LIG 1 174.487 170.932 227.602 0.00 0.00 +0.320 C
BRANCH 2 7
ATOM 3 C LIG 1 173.484 168.621 227.738 0.00 0.00 -0.170 A
ATOM 4 N LIG 1 173.907 167.415 227.472 0.00 0.00 -0.230 NA
ATOM 5 N LIG 1 175.121 167.465 227.051 0.00 0.00 -0.300 NA
ATOM 6 C LIG 1 175.527 168.705 227.027 0.00 0.00 +0.400 A
ATOM 7 N LIG 1 174.498 169.475 227.459 0.00 0.00 -0.440 N
BRANCH 3 9
ATOM 8 C LIG 1 170.873 167.622 227.892 0.00 0.00 -0.180 C
ATOM 9 S LIG 1 171.887 169.058 228.341 0.00 0.00 +1.390 S
ATOM 10 O LIG 1 172.073 169.084 229.750 0.00 0.00 -0.810 OA
ENDBRANCH 3 9
ENDBRANCH 2 7
ENDBRANCH 1 2
BRANCH 1 11
ATOM 11 C LIG 1 174.744 173.070 226.336 0.00 0.00 +0.210 C
BRANCH 11 12
ATOM 12 O LIG 1 173.671 173.329 225.427 0.00 0.00 -0.310 OA
BRANCH 12 13
ATOM 13 C LIG 1 172.500 173.755 225.964 0.00 0.00 +0.160 A
ATOM 14 C LIG 1 171.464 172.852 226.172 0.00 0.00 -0.070 A
ATOM 15 C LIG 1 170.273 173.281 226.716 0.00 0.00 +0.110 A
ATOM 16 C LIG 1 170.108 174.626 227.059 0.00 0.00 -0.070 A
ATOM 17 C LIG 1 171.152 175.530 226.848 0.00 0.00 +0.110 A
ATOM 18 C LIG 1 172.341 175.092 226.308 0.00 0.00 -0.010 A
BRANCH 16 19
ATOM 19 C LIG 1 168.872 175.075 227.626 0.00 0.00 +0.250 C
ATOM 20 N LIG 1 167.891 175.431 228.076 0.00 0.00 -0.420 NA
ENDBRANCH 16 19
ENDBRANCH 12 13
ENDBRANCH 11 12
ENDBRANCH 1 11
TORSDOF 7
ENDMDL
MODEL 10
REMARK VINA RESULT: -6.0 3.875 6.887
REMARK Name = ZINC000078995837
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C LIG 1 171.607 173.228 225.435 0.00 0.00 +0.030 C
ENDROOT
BRANCH 1 2
ATOM 2 C LIG 1 172.623 173.096 226.571 0.00 0.00 +0.320 C
BRANCH 2 7
ATOM 3 C LIG 1 174.355 174.903 226.256 0.00 0.00 -0.170 A
ATOM 4 N LIG 1 174.556 176.087 226.769 0.00 0.00 -0.230 NA
ATOM 5 N LIG 1 173.637 176.347 227.630 0.00 0.00 -0.300 NA
ATOM 6 C LIG 1 172.808 175.343 227.705 0.00 0.00 +0.400 A
ATOM 7 N LIG 1 173.237 174.399 226.832 0.00 0.00 -0.440 N
BRANCH 3 9
ATOM 8 C LIG 1 174.689 174.772 223.480 0.00 0.00 -0.180 C
ATOM 9 S LIG 1 175.349 174.111 225.035 0.00 0.00 +1.390 S
ATOM 10 O LIG 1 176.640 174.656 225.271 0.00 0.00 -0.810 OA
ENDBRANCH 3 9
ENDBRANCH 2 7
ENDBRANCH 1 2
BRANCH 1 11
ATOM 11 C LIG 1 171.507 171.900 224.682 0.00 0.00 +0.210 C
BRANCH 11 12
ATOM 12 O LIG 1 170.131 171.568 224.483 0.00 0.00 -0.310 OA
BRANCH 12 13
ATOM 13 C LIG 1 169.582 170.673 225.344 0.00 0.00 +0.160 A
ATOM 14 C LIG 1 168.884 171.122 226.459 0.00 0.00 -0.070 A
ATOM 15 C LIG 1 168.326 170.217 227.335 0.00 0.00 +0.110 A
ATOM 16 C LIG 1 168.463 168.846 227.101 0.00 0.00 -0.070 A
ATOM 17 C LIG 1 169.165 168.399 225.978 0.00 0.00 +0.110 A
ATOM 18 C LIG 1 169.716 169.311 225.105 0.00 0.00 -0.010 A
BRANCH 16 19
ATOM 19 C LIG 1 167.883 167.902 228.008 0.00 0.00 +0.250 C
ATOM 20 N LIG 1 167.423 167.153 228.727 0.00 0.00 -0.420 NA
ENDBRANCH 16 19
ENDBRANCH 12 13
ENDBRANCH 11 12
ENDBRANCH 1 11
TORSDOF 7
ENDMDL