REMARK Name = BDB019125 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.018 1.116 -0.857 0.00 0.00 +0.174 A ATOM 2 C LIG 1 0.251 -0.091 -0.219 0.00 0.00 +0.092 A ATOM 3 N LIG 1 1.630 -0.151 -0.117 0.00 0.00 -0.270 N ATOM 4 C LIG 1 2.322 -1.206 0.505 0.00 0.00 +0.202 A ATOM 5 N LIG 1 1.664 -2.227 0.980 0.00 0.00 -0.223 NA ATOM 6 C LIG 1 0.289 -2.198 0.872 0.00 0.00 +0.125 A ATOM 7 C LIG 1 2.135 0.951 -0.750 0.00 0.00 +0.207 A ATOM 8 C LIG 1 -0.451 -1.209 0.322 0.00 0.00 +0.027 A ATOM 9 N LIG 1 1.185 1.743 -1.183 0.00 0.00 -0.228 NA ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 -1.908 -1.419 0.308 0.00 0.00 -0.014 A ATOM 11 C LIG 1 -2.679 -1.089 1.432 0.00 0.00 +0.010 A ATOM 12 C LIG 1 -4.062 -1.272 1.412 0.00 0.00 +0.029 A ATOM 13 C LIG 1 -4.670 -1.785 0.262 0.00 0.00 +0.105 A ATOM 14 C LIG 1 -3.911 -2.145 -0.854 0.00 0.00 +0.029 A ATOM 15 C LIG 1 -2.528 -1.961 -0.828 0.00 0.00 +0.010 A BRANCH 13 16 ATOM 16 S LIG 1 -6.436 -1.952 0.230 0.00 0.00 +0.060 S ATOM 17 O LIG 1 -6.835 -2.400 -1.089 0.00 0.00 -0.153 OA ATOM 18 O LIG 1 -6.817 -2.688 1.417 0.00 0.00 -0.153 OA BRANCH 16 19 ATOM 19 N LIG 1 -6.975 -0.335 0.403 0.00 0.00 -0.183 NA ATOM 20 C LIG 1 -8.421 -0.241 0.702 0.00 0.00 +0.131 C ATOM 21 C LIG 1 -6.589 0.573 -0.702 0.00 0.00 +0.131 C ENDBRANCH 16 19 ENDBRANCH 13 16 ENDBRANCH 8 10 BRANCH 1 22 ATOM 22 C LIG 1 -1.314 1.722 -1.188 0.00 0.00 +0.360 C ATOM 23 O LIG 1 -2.405 1.265 -0.869 0.00 0.00 -0.243 OA BRANCH 22 24 ATOM 24 O LIG 1 -1.165 2.884 -1.897 0.00 0.00 -0.460 OA BRANCH 24 26 ATOM 25 C LIG 1 -2.838 4.466 -1.147 0.00 0.00 +0.048 C ATOM 26 C LIG 1 -2.373 3.557 -2.270 0.00 0.00 +0.229 C ENDBRANCH 24 26 ENDBRANCH 22 24 ENDBRANCH 1 22 BRANCH 4 27 ATOM 27 N LIG 1 3.697 -1.190 0.601 0.00 0.00 -0.310 N ATOM 28 H LIG 1 3.982 -2.136 0.858 0.00 0.00 +0.149 HD BRANCH 27 29 ATOM 29 C LIG 1 4.322 -0.278 1.562 0.00 0.00 +0.142 C BRANCH 29 30 ATOM 30 C LIG 1 5.822 -0.308 1.419 0.00 0.00 +0.008 A ATOM 31 C LIG 1 6.625 -0.240 2.562 0.00 0.00 +0.131 A ATOM 32 F LIG 1 6.053 -0.180 3.773 0.00 0.00 -0.205 F ATOM 33 C LIG 1 8.010 -0.229 2.477 0.00 0.00 +0.080 A ATOM 34 C LIG 1 8.607 -0.276 1.224 0.00 0.00 +0.168 A ATOM 35 F LIG 1 9.947 -0.265 1.155 0.00 0.00 -0.202 F ATOM 36 C LIG 1 7.843 -0.329 0.052 0.00 0.00 +0.156 A ATOM 37 C LIG 1 6.449 -0.335 0.157 0.00 0.00 +0.056 A BRANCH 36 38 ATOM 38 O LIG 1 8.554 -0.363 -1.117 0.00 0.00 -0.492 OA ATOM 39 C LIG 1 7.817 -0.466 -2.328 0.00 0.00 +0.277 C ENDBRANCH 36 38 ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 4 27 TORSDOF 10