REMARK Name = BDB018002 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.052 0.134 -1.170 0.00 0.00 -0.271 N ATOM 2 C LIG 1 1.070 -0.526 -1.920 0.00 0.00 +0.225 C ATOM 3 O LIG 1 1.274 -1.473 -2.682 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 -0.381 -0.116 -1.679 0.00 0.00 +0.103 C ATOM 5 C LIG 1 -0.986 -0.941 -0.522 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -2.077 -0.003 0.035 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -2.559 -0.360 1.422 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -3.937 -0.590 1.386 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -4.661 -0.940 2.505 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -3.958 -1.058 3.704 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -2.572 -0.827 3.764 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -4.803 -1.492 5.141 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -4.423 -0.411 0.100 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -5.384 -0.521 -0.189 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -1.860 -0.471 2.613 0.00 0.00 +0.009 A ATOM 16 N LIG 1 -1.397 1.307 -0.046 0.00 0.00 -0.281 NA ATOM 17 C LIG 1 -3.407 -0.067 -0.788 0.00 0.00 +0.243 C ATOM 18 O LIG 1 -3.563 0.141 -1.982 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 -0.637 1.355 -1.306 0.00 0.00 +0.072 C ATOM 20 C LIG 1 0.651 2.147 -1.162 0.00 0.00 +0.039 C ATOM 21 C LIG 1 1.683 1.328 -0.407 0.00 0.00 +0.115 C ENDROOT BRANCH 5 22 ATOM 22 C LIG 1 -1.417 -2.365 -0.835 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -1.219 -3.367 0.131 0.00 0.00 +0.145 A ATOM 24 F LIG 1 -0.639 -3.042 1.298 0.00 0.00 -0.204 F ATOM 25 C LIG 1 -1.612 -4.687 -0.095 0.00 0.00 +0.076 A ATOM 26 CL LIG 1 -1.368 -5.893 1.110 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 -2.214 -5.036 -1.300 0.00 0.00 +0.023 A ATOM 28 C LIG 1 -2.420 -4.060 -2.273 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -2.026 -2.737 -2.043 0.00 0.00 +0.007 A ENDBRANCH 5 22 BRANCH 1 34 ATOM 30 C LIG 1 5.546 -0.424 0.075 0.00 0.00 +0.069 A ATOM 31 N LIG 1 6.095 -1.211 -0.880 0.00 0.00 -0.257 NA ATOM 32 C LIG 1 5.310 -1.545 -1.923 0.00 0.00 +0.113 A ATOM 33 C LIG 1 3.993 -1.137 -2.067 0.00 0.00 +0.043 A ATOM 34 C LIG 1 3.415 -0.331 -1.086 0.00 0.00 +0.039 A ATOM 35 C LIG 1 4.223 0.016 0.006 0.00 0.00 +0.049 A BRANCH 30 36 ATOM 36 C LIG 1 6.412 -0.098 1.271 0.00 0.00 +0.214 C BRANCH 36 38 ATOM 37 C LIG 1 6.976 1.534 2.872 0.00 0.00 +0.194 C ATOM 38 O LIG 1 6.112 1.201 1.794 0.00 0.00 -0.377 OA ENDBRANCH 36 38 ENDBRANCH 30 36 ENDBRANCH 1 34 BRANCH 16 39 ATOM 39 C LIG 1 -2.114 2.510 0.363 0.00 0.00 +0.089 C BRANCH 39 40 ATOM 40 C LIG 1 -2.986 3.163 -0.666 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -2.461 4.250 -1.571 0.00 0.00 +0.005 C ATOM 42 C LIG 1 -3.415 4.597 -0.466 0.00 0.00 +0.005 C ENDBRANCH 39 40 ENDBRANCH 16 39 TORSDOF 6