REMARK Name = BDB063143 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.172 0.076 2.394 0.00 0.00 +0.126 A ATOM 2 N LIG 1 0.039 0.181 1.061 0.00 0.00 -0.249 NA ATOM 3 C LIG 1 1.330 0.152 0.635 0.00 0.00 +0.134 A ATOM 4 C LIG 1 2.447 0.031 1.460 0.00 0.00 +0.052 A ATOM 5 C LIG 1 2.181 -0.068 2.831 0.00 0.00 +0.027 A ATOM 6 C LIG 1 0.869 -0.040 3.307 0.00 0.00 +0.035 A ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -6.065 -0.675 -0.493 0.00 0.00 +0.403 C ATOM 8 N LIG 1 -5.038 -0.574 0.422 0.00 0.00 -0.264 N ATOM 9 C LIG 1 -5.039 0.402 1.513 0.00 0.00 +0.130 C ATOM 10 C LIG 1 -4.022 0.072 2.610 0.00 0.00 +0.127 C ATOM 11 N LIG 1 -2.672 -0.139 2.082 0.00 0.00 -0.293 N ATOM 12 C LIG 1 -1.583 0.143 2.913 0.00 0.00 +0.265 C ATOM 13 O LIG 1 -1.746 0.454 4.096 0.00 0.00 -0.268 OA ATOM 14 C LIG 1 -2.576 -0.757 0.750 0.00 0.00 +0.127 C ATOM 15 C LIG 1 -3.874 -1.448 0.309 0.00 0.00 +0.130 C ATOM 16 O LIG 1 -6.089 -1.502 -1.395 0.00 0.00 -0.226 OA BRANCH 7 17 ATOM 17 O LIG 1 -7.032 0.252 -0.270 0.00 0.00 -0.445 OA BRANCH 17 19 ATOM 18 C LIG 1 -7.828 0.678 -2.563 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -8.206 0.329 -1.119 0.00 0.00 +0.107 C ATOM 20 C LIG 1 -9.030 1.487 -0.535 0.00 0.00 +0.055 C ATOM 21 C LIG 1 -9.040 -0.954 -1.037 0.00 0.00 +0.055 C ENDBRANCH 17 19 ENDBRANCH 7 17 ENDBRANCH 1 12 BRANCH 4 22 ATOM 22 N LIG 1 3.771 -0.009 1.021 0.00 0.00 -0.282 N ATOM 23 H LIG 1 4.494 -0.060 1.725 0.00 0.00 +0.155 HD BRANCH 22 24 ATOM 24 C LIG 1 4.359 0.049 -0.237 0.00 0.00 +0.220 A ATOM 25 N LIG 1 5.702 0.009 -0.238 0.00 0.00 -0.211 NA ATOM 26 C LIG 1 6.355 0.067 -1.430 0.00 0.00 +0.111 A ATOM 27 C LIG 1 5.661 0.152 -2.620 0.00 0.00 +0.167 A ATOM 28 F LIG 1 6.258 0.187 -3.818 0.00 0.00 -0.202 F ATOM 29 C LIG 1 4.293 0.182 -2.526 0.00 0.00 +0.155 A ATOM 30 N LIG 1 3.626 0.135 -1.355 0.00 0.00 -0.220 NA BRANCH 26 31 ATOM 31 C LIG 1 7.831 0.023 -1.340 0.00 0.00 +0.005 A ATOM 32 C LIG 1 8.458 -0.713 -0.313 0.00 0.00 +0.039 A ATOM 33 C LIG 1 9.863 -0.771 -0.198 0.00 0.00 +0.079 A ATOM 34 C LIG 1 10.639 -0.076 -1.126 0.00 0.00 +0.039 A ATOM 35 S LIG 1 12.305 -0.315 -0.758 0.00 0.00 -0.075 S ATOM 36 C LIG 1 11.860 -1.299 0.570 0.00 0.00 +0.157 A ATOM 37 C LIG 1 10.057 0.673 -2.158 0.00 0.00 +0.018 A ATOM 38 N LIG 1 10.572 -1.467 0.767 0.00 0.00 -0.247 NA ATOM 39 C LIG 1 8.658 0.710 -2.244 0.00 0.00 +0.011 A ENDBRANCH 26 31 ENDBRANCH 22 24 ENDBRANCH 4 22 TORSDOF 6