REMARK Name = BDB004159 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.496 -1.499 -1.124 0.00 0.00 +0.041 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.231 -0.938 -2.346 0.00 0.00 +0.005 C BRANCH 2 3 ATOM 3 C LIG 1 -2.229 -1.943 -3.503 0.00 0.00 +0.019 C BRANCH 3 4 ATOM 4 C LIG 1 -2.934 -1.423 -4.756 0.00 0.00 +0.104 C BRANCH 4 6 ATOM 5 C LIG 1 -5.061 -0.270 -4.215 0.00 0.00 +0.215 C ATOM 6 N LIG 1 -4.375 -1.397 -4.610 0.00 0.00 -0.315 N ATOM 7 H LIG 1 -4.881 -2.269 -4.700 0.00 0.00 +0.149 HD ATOM 8 O LIG 1 -4.519 0.814 -4.012 0.00 0.00 -0.276 OA BRANCH 5 9 ATOM 9 C LIG 1 -6.555 -0.470 -4.084 0.00 0.00 +0.130 C BRANCH 9 17 ATOM 10 C LIG 1 -7.715 4.015 2.163 0.00 0.00 +0.052 C ATOM 11 C LIG 1 -7.808 2.878 1.196 0.00 0.00 -0.008 A ATOM 12 C LIG 1 -6.865 1.895 0.926 0.00 0.00 -0.029 A ATOM 13 C LIG 1 -5.512 1.841 1.574 0.00 0.00 +0.045 C ATOM 14 C LIG 1 -7.358 0.939 -0.054 0.00 0.00 +0.035 A ATOM 15 C LIG 1 -6.713 -0.324 -0.446 0.00 0.00 +0.076 C ATOM 16 N LIG 1 -6.581 -0.704 -1.672 0.00 0.00 -0.271 NA ATOM 17 C LIG 1 -7.051 0.146 -2.773 0.00 0.00 +0.183 C ATOM 18 C LIG 1 -8.546 0.222 -2.740 0.00 0.00 +0.163 A ATOM 19 N LIG 1 -9.213 0.854 -1.701 0.00 0.00 -0.275 N ATOM 20 C LIG 1 -10.541 0.851 -2.108 0.00 0.00 +0.135 A ATOM 21 C LIG 1 -11.697 1.370 -1.340 0.00 0.00 +0.088 C ATOM 22 N LIG 1 -10.645 0.231 -3.268 0.00 0.00 -0.134 NA ATOM 23 N LIG 1 -9.400 -0.167 -3.660 0.00 0.00 -0.132 NA ATOM 24 C LIG 1 -8.566 1.375 -0.575 0.00 0.00 +0.097 A ATOM 25 S LIG 1 -9.209 2.705 0.239 0.00 0.00 -0.075 S BRANCH 15 26 ATOM 26 C LIG 1 -6.231 -1.248 0.630 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -6.851 -1.304 1.887 0.00 0.00 +0.011 A ATOM 28 C LIG 1 -6.381 -2.189 2.862 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -5.304 -3.029 2.580 0.00 0.00 +0.041 A ATOM 30 CL LIG 1 -4.730 -4.114 3.784 0.00 0.00 -0.084 Cl ATOM 31 C LIG 1 -4.697 -2.999 1.326 0.00 0.00 +0.020 A ATOM 32 C LIG 1 -5.165 -2.116 0.350 0.00 0.00 +0.011 A ENDBRANCH 15 26 ENDBRANCH 9 17 ENDBRANCH 5 9 ENDBRANCH 4 6 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 33 ATOM 33 C LIG 1 -1.466 -0.505 0.040 0.00 0.00 +0.229 C BRANCH 33 34 ATOM 34 O LIG 1 -0.812 0.715 -0.309 0.00 0.00 -0.492 OA BRANCH 34 35 ATOM 35 C LIG 1 0.554 0.746 -0.349 0.00 0.00 +0.122 A ATOM 36 C LIG 1 1.415 -0.247 0.117 0.00 0.00 +0.062 A ATOM 37 C LIG 1 2.785 -0.055 -0.010 0.00 0.00 +0.035 A ATOM 38 S LIG 1 4.064 -1.121 0.546 0.00 0.00 -0.085 S ATOM 39 C LIG 1 5.349 -0.067 -0.246 0.00 0.00 +0.207 C ATOM 40 N LIG 1 4.731 1.224 -0.606 0.00 0.00 -0.319 N ATOM 41 H LIG 1 4.974 1.871 0.143 0.00 0.00 +0.148 HD ATOM 42 C LIG 1 3.321 1.092 -0.593 0.00 0.00 +0.043 A ATOM 43 C LIG 1 2.471 2.099 -1.023 0.00 0.00 +0.027 A ATOM 44 C LIG 1 1.089 1.918 -0.908 0.00 0.00 +0.047 A BRANCH 39 45 ATOM 45 N LIG 1 6.543 0.003 0.599 0.00 0.00 -0.274 NA ATOM 46 C LIG 1 7.298 -1.269 0.619 0.00 0.00 +0.105 C ATOM 47 C LIG 1 8.597 -0.450 0.431 0.00 0.00 +0.081 C ATOM 48 C LIG 1 9.443 -0.088 1.695 0.00 0.00 +0.232 C ATOM 49 O LIG 1 9.057 0.329 2.780 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 10.759 -0.330 1.397 0.00 0.00 -0.230 N ATOM 51 C LIG 1 10.944 -0.889 0.155 0.00 0.00 +0.224 C ATOM 52 O LIG 1 12.011 -1.218 -0.342 0.00 0.00 -0.275 OA ATOM 53 C LIG 1 9.613 -1.031 -0.541 0.00 0.00 +0.115 C ATOM 54 C LIG 1 7.658 0.644 -0.131 0.00 0.00 +0.105 C BRANCH 50 55 ATOM 55 C LIG 1 11.856 -0.167 2.347 0.00 0.00 +0.170 C ATOM 56 C LIG 1 11.717 -1.219 3.451 0.00 0.00 +0.240 C ATOM 57 O LIG 1 11.318 -2.364 3.246 0.00 0.00 -0.273 OA ATOM 58 N LIG 1 12.104 -0.826 4.706 0.00 0.00 -0.255 N ATOM 59 H LIG 1 12.079 -1.554 5.409 0.00 0.00 +0.158 HD ATOM 60 C LIG 1 11.850 0.413 5.229 0.00 0.00 +0.219 C ATOM 61 O LIG 1 11.833 0.588 6.445 0.00 0.00 -0.275 OA ATOM 62 C LIG 1 11.499 1.509 4.254 0.00 0.00 +0.098 C ATOM 63 C LIG 1 12.061 1.259 2.864 0.00 0.00 +0.041 C ENDBRANCH 50 55 ENDBRANCH 39 45 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 12