REMARK Name = BDB005416 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.820 0.566 -0.107 0.00 0.00 +0.132 C ATOM 2 N LIG 1 0.894 -0.129 0.665 0.00 0.00 -0.305 N ATOM 3 C LIG 1 -0.379 0.627 0.593 0.00 0.00 +0.134 C ATOM 4 C LIG 1 -0.079 1.665 -0.485 0.00 0.00 +0.216 C ATOM 5 C LIG 1 -0.835 1.201 -1.724 0.00 0.00 +0.247 C ATOM 6 N LIG 1 -1.610 0.077 -1.398 0.00 0.00 -0.258 N ATOM 7 O LIG 1 -0.750 1.766 -2.807 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 -1.570 -0.173 0.036 0.00 0.00 +0.134 C ATOM 9 N LIG 1 1.381 1.610 -0.759 0.00 0.00 -0.254 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -2.419 -0.686 -2.309 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -3.084 -1.869 -1.925 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -2.949 -2.363 -0.684 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -3.879 -2.593 -2.823 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -4.677 -4.035 -2.315 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -4.032 -2.164 -4.135 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -3.378 -1.010 -4.548 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -2.583 -0.287 -3.647 0.00 0.00 +0.026 A ENDBRANCH 6 10 BRANCH 8 18 ATOM 18 C LIG 1 -2.862 0.249 0.740 0.00 0.00 -0.025 A ATOM 19 C LIG 1 -3.442 -0.606 1.693 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -4.610 -0.241 2.368 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.211 0.984 2.099 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -6.648 1.434 2.929 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -4.656 1.846 1.157 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -3.488 1.482 0.481 0.00 0.00 +0.007 A ENDBRANCH 8 18 BRANCH 1 26 ATOM 25 C LIG 1 4.300 0.988 0.004 0.00 0.00 +0.230 A ATOM 26 C LIG 1 3.226 0.164 -0.247 0.00 0.00 +0.094 A ATOM 27 C LIG 1 3.542 -1.100 -0.681 0.00 0.00 +0.131 A ATOM 28 N LIG 1 4.809 -1.540 -0.835 0.00 0.00 -0.222 NA ATOM 29 C LIG 1 5.779 -0.658 -0.573 0.00 0.00 +0.216 A ATOM 30 N LIG 1 5.584 0.587 -0.132 0.00 0.00 -0.179 NA BRANCH 29 31 ATOM 31 N LIG 1 7.080 -1.087 -0.718 0.00 0.00 -0.327 N ATOM 32 H LIG 1 7.699 -0.549 -0.130 0.00 0.00 +0.145 HD ATOM 33 H LIG 1 7.127 -2.094 -0.658 0.00 0.00 +0.145 HD ENDBRANCH 29 31 BRANCH 25 35 ATOM 34 C LIG 1 5.178 3.116 0.433 0.00 0.00 +0.279 C ATOM 35 O LIG 1 4.055 2.245 0.521 0.00 0.00 -0.479 OA ENDBRANCH 25 35 ENDBRANCH 1 26 BRANCH 2 36 ATOM 36 C LIG 1 1.290 -0.762 1.941 0.00 0.00 +0.069 C ATOM 37 C LIG 1 0.233 -1.738 2.446 0.00 0.00 +0.028 C ATOM 38 C LIG 1 1.627 0.275 3.014 0.00 0.00 +0.028 C ENDBRANCH 2 36 TORSDOF 6