REMARK Name = BDB030084 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.912 1.045 1.131 0.00 0.00 -0.108 NA ATOM 2 H LIG 1 1.438 1.840 1.530 0.00 0.00 +0.172 HD ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 1.846 0.219 0.228 0.00 0.00 -0.228 N ATOM 4 H LIG 1 1.550 -0.748 0.071 0.00 0.00 +0.171 HD ATOM 5 C LIG 1 3.191 0.535 0.317 0.00 0.00 +0.262 C ATOM 6 O LIG 1 3.567 1.572 0.860 0.00 0.00 -0.269 OA BRANCH 5 7 ATOM 7 C LIG 1 4.170 -0.426 -0.256 0.00 0.00 +0.075 A ATOM 8 C LIG 1 3.787 -1.645 -0.813 0.00 0.00 +0.154 A ATOM 9 F LIG 1 2.491 -1.999 -0.847 0.00 0.00 -0.203 F ATOM 10 C LIG 1 4.745 -2.512 -1.337 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 4.271 -4.017 -2.030 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 6.099 -2.174 -1.309 0.00 0.00 +0.033 A ATOM 13 C LIG 1 6.509 -0.956 -0.753 0.00 0.00 +0.004 A ATOM 14 C LIG 1 5.533 -0.090 -0.230 0.00 0.00 +0.026 A BRANCH 13 15 ATOM 15 C LIG 1 7.909 -0.563 -0.706 0.00 0.00 +0.089 A ATOM 16 N LIG 1 8.319 0.686 -0.298 0.00 0.00 -0.236 NA ATOM 17 C LIG 1 9.630 0.676 -0.379 0.00 0.00 +0.199 A ATOM 18 N LIG 1 10.087 -0.529 -0.822 0.00 0.00 -0.339 N ATOM 19 C LIG 1 11.470 -0.876 -1.022 0.00 0.00 +0.150 C ATOM 20 C LIG 1 9.004 -1.336 -1.037 0.00 0.00 +0.115 A ENDBRANCH 13 15 ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 S LIG 1 0.239 0.148 2.425 0.00 0.00 +0.074 S ATOM 22 O LIG 1 0.890 0.589 3.638 0.00 0.00 -0.152 OA ATOM 23 O LIG 1 0.226 -1.246 2.026 0.00 0.00 -0.152 OA BRANCH 21 26 ATOM 24 C LIG 1 -3.685 0.618 1.489 0.00 0.00 +0.041 A ATOM 25 C LIG 1 -2.348 0.186 1.518 0.00 0.00 +0.052 A ATOM 26 C LIG 1 -1.429 0.742 2.420 0.00 0.00 +0.109 A ATOM 27 C LIG 1 -1.819 1.720 3.331 0.00 0.00 +0.029 A ATOM 28 C LIG 1 -3.138 2.155 3.321 0.00 0.00 +0.004 A ATOM 29 C LIG 1 -4.056 1.610 2.412 0.00 0.00 +0.024 A BRANCH 24 31 ATOM 30 C LIG 1 -4.273 -1.234 -0.066 0.00 0.00 +0.142 C ATOM 31 N LIG 1 -4.627 0.039 0.563 0.00 0.00 -0.240 N ATOM 32 C LIG 1 -5.807 0.696 0.175 0.00 0.00 +0.407 C ATOM 33 O LIG 1 -6.170 1.803 0.550 0.00 0.00 -0.226 OA BRANCH 32 34 ATOM 34 O LIG 1 -6.527 -0.037 -0.723 0.00 0.00 -0.444 OA BRANCH 34 35 ATOM 35 C LIG 1 -7.776 0.451 -1.277 0.00 0.00 +0.107 C ATOM 36 C LIG 1 -8.244 -0.669 -2.219 0.00 0.00 +0.055 C ATOM 37 C LIG 1 -7.563 1.724 -2.103 0.00 0.00 +0.055 C ATOM 38 C LIG 1 -8.835 0.642 -0.185 0.00 0.00 +0.055 C ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 24 31 ENDBRANCH 21 26 ENDBRANCH 1 21 TORSDOF 8