REMARK Name = BDB004532 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.889 -0.345 0.924 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.144 0.339 0.008 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -1.444 0.274 0.839 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -2.714 0.562 0.055 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -3.428 1.587 0.680 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -4.627 2.077 0.204 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -5.115 1.520 -0.975 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -4.401 0.518 -1.650 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -6.603 2.087 -1.629 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -2.726 2.058 1.773 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -2.992 2.841 2.353 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -3.187 0.042 -1.141 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -1.503 1.417 1.909 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -0.659 1.732 2.733 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -1.321 -1.135 1.531 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -1.643 -2.341 0.589 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -1.863 -3.643 1.358 0.00 0.00 +0.002 C ATOM 18 C LIG 1 -3.094 -3.541 2.261 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -3.394 -2.108 2.703 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -2.110 -1.299 2.867 0.00 0.00 +0.023 C ATOM 21 N LIG 1 0.127 -1.200 1.874 0.00 0.00 -0.298 NA ATOM 22 H LIG 1 0.484 -2.160 1.814 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 23 ATOM 23 C LIG 1 0.251 1.687 -0.575 0.00 0.00 -0.004 A ATOM 24 C LIG 1 -0.045 1.966 -1.921 0.00 0.00 +0.145 A ATOM 25 F LIG 1 -0.653 1.026 -2.663 0.00 0.00 -0.204 F ATOM 26 C LIG 1 0.295 3.186 -2.506 0.00 0.00 +0.076 A ATOM 27 CL LIG 1 -0.074 3.499 -4.158 0.00 0.00 -0.081 Cl ATOM 28 C LIG 1 0.944 4.160 -1.754 0.00 0.00 +0.023 A ATOM 29 C LIG 1 1.249 3.906 -0.418 0.00 0.00 +0.002 A ATOM 30 C LIG 1 0.906 2.682 0.166 0.00 0.00 +0.007 A ENDBRANCH 2 23 BRANCH 1 32 ATOM 31 O LIG 1 1.893 -2.436 0.175 0.00 0.00 -0.274 OA ATOM 32 C LIG 1 1.875 -1.208 0.111 0.00 0.00 +0.231 C ATOM 33 N LIG 1 2.732 -0.489 -0.696 0.00 0.00 -0.308 N ATOM 34 H LIG 1 2.788 0.514 -0.554 0.00 0.00 +0.149 HD BRANCH 33 35 ATOM 35 C LIG 1 3.788 -1.159 -1.502 0.00 0.00 +0.108 C ATOM 36 C LIG 1 4.534 -0.216 -2.470 0.00 0.00 +0.135 C ATOM 37 N LIG 1 5.572 -0.142 -1.457 0.00 0.00 -0.264 N ATOM 38 C LIG 1 6.841 0.320 -1.568 0.00 0.00 +0.401 C ATOM 39 O LIG 1 7.791 0.043 -0.856 0.00 0.00 -0.226 OA ATOM 40 C LIG 1 5.129 -1.339 -0.758 0.00 0.00 +0.135 C BRANCH 38 41 ATOM 41 O LIG 1 6.986 1.180 -2.592 0.00 0.00 -0.466 OA ATOM 42 H LIG 1 7.932 1.425 -2.535 0.00 0.00 +0.297 HD ENDBRANCH 38 41 ENDBRANCH 33 35 ENDBRANCH 1 32 TORSDOF 4