REMARK Name = BDB004712 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.504 -4.081 -0.380 0.00 0.00 +0.064 A ATOM 2 C LIG 1 -0.839 -3.689 -0.208 0.00 0.00 +0.088 A ATOM 3 C LIG 1 -1.099 -2.313 -0.096 0.00 0.00 +0.043 A ATOM 4 C LIG 1 -2.445 -1.937 0.096 0.00 0.00 +0.130 A ATOM 5 N LIG 1 -3.442 -2.833 0.131 0.00 0.00 -0.220 NA ATOM 6 C LIG 1 -3.097 -4.112 0.007 0.00 0.00 +0.223 A ATOM 7 C LIG 1 -0.037 -1.376 -0.189 0.00 0.00 +0.036 A ATOM 8 C LIG 1 1.284 -1.775 -0.374 0.00 0.00 +0.035 A ATOM 9 N LIG 1 -1.854 -4.580 -0.148 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 1.549 -3.134 -0.454 0.00 0.00 +0.038 A ENDROOT BRANCH 1 14 ATOM 11 N LIG 1 -0.048 -6.463 -0.646 0.00 0.00 -0.325 N ATOM 12 H LIG 1 -1.029 -6.219 -0.550 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 0.227 -7.435 -0.622 0.00 0.00 +0.145 HD ATOM 14 C LIG 1 0.920 -5.516 -0.485 0.00 0.00 +0.244 C ATOM 15 O LIG 1 2.096 -5.854 -0.430 0.00 0.00 -0.270 OA ENDBRANCH 1 14 BRANCH 8 16 ATOM 16 N LIG 1 2.262 -0.761 -0.456 0.00 0.00 -0.281 N ATOM 17 H LIG 1 1.923 0.189 -0.379 0.00 0.00 +0.155 HD ATOM 18 C LIG 1 3.606 -0.919 -0.745 0.00 0.00 +0.248 C ATOM 19 O LIG 1 4.173 -1.959 -1.054 0.00 0.00 -0.270 OA BRANCH 18 20 ATOM 20 C LIG 1 4.410 0.336 -0.718 0.00 0.00 +0.037 A ATOM 21 C LIG 1 4.158 1.355 0.213 0.00 0.00 +0.015 A ATOM 22 C LIG 1 4.942 2.513 0.209 0.00 0.00 +0.030 A ATOM 23 C LIG 1 5.975 2.641 -0.724 0.00 0.00 +0.122 A ATOM 24 C LIG 1 6.255 1.622 -1.638 0.00 0.00 +0.030 A ATOM 25 C LIG 1 5.469 0.468 -1.630 0.00 0.00 +0.015 A BRANCH 23 26 ATOM 26 S LIG 1 6.988 4.093 -0.706 0.00 0.00 +0.147 S ATOM 27 F LIG 1 8.383 3.688 -1.353 0.00 0.00 -0.056 F ATOM 28 O LIG 1 6.386 5.046 -1.614 0.00 0.00 -0.138 OA ATOM 29 O LIG 1 7.278 4.409 0.678 0.00 0.00 -0.138 OA ENDBRANCH 23 26 ENDBRANCH 18 20 ENDBRANCH 8 16 BRANCH 4 30 ATOM 30 N LIG 1 -2.766 -0.569 0.247 0.00 0.00 -0.324 N ATOM 31 H LIG 1 -2.240 -0.197 1.032 0.00 0.00 +0.148 HD BRANCH 30 32 ATOM 32 C LIG 1 -4.189 -0.288 0.398 0.00 0.00 +0.138 C BRANCH 32 33 ATOM 33 C LIG 1 -4.366 1.209 0.544 0.00 0.00 -0.030 A ATOM 34 C LIG 1 -4.653 1.783 1.792 0.00 0.00 +0.019 A ATOM 35 C LIG 1 -4.803 3.177 1.941 0.00 0.00 +0.073 A ATOM 36 C LIG 1 -4.655 3.991 0.812 0.00 0.00 +0.053 A ATOM 37 CL LIG 1 -4.816 5.708 0.891 0.00 0.00 -0.083 Cl ATOM 38 C LIG 1 -4.363 3.428 -0.434 0.00 0.00 +0.021 A ATOM 39 C LIG 1 -4.217 2.047 -0.567 0.00 0.00 +0.006 A BRANCH 35 40 ATOM 40 C LIG 1 -5.112 3.761 3.295 0.00 0.00 +0.419 C ATOM 41 F LIG 1 -5.221 2.810 4.269 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -4.150 4.616 3.738 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -6.287 4.445 3.329 0.00 0.00 -0.166 F ENDBRANCH 35 40 ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 4 30 TORSDOF 8