REMARK Name = BDB061294 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.038 -0.850 1.295 0.00 0.00 +0.108 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.402 -1.115 1.202 0.00 0.00 -0.328 N ATOM 3 H LIG 1 -0.655 -1.941 1.739 0.00 0.00 +0.147 HD BRANCH 2 8 ATOM 4 C LIG 1 -5.456 -0.416 1.469 0.00 0.00 +0.123 A ATOM 5 C LIG 1 -4.807 0.728 1.948 0.00 0.00 +0.074 A ATOM 6 C LIG 1 -3.422 0.839 1.990 0.00 0.00 +0.079 A ATOM 7 C LIG 1 -2.649 -0.239 1.543 0.00 0.00 +0.040 A ATOM 8 C LIG 1 -1.252 -0.063 1.620 0.00 0.00 +0.130 A ATOM 9 N LIG 1 -0.703 1.079 2.064 0.00 0.00 -0.220 NA ATOM 10 C LIG 1 -1.547 2.038 2.458 0.00 0.00 +0.223 A ATOM 11 C LIG 1 -3.299 -1.395 1.046 0.00 0.00 +0.017 A ATOM 12 N LIG 1 -2.882 1.971 2.452 0.00 0.00 -0.235 NA ATOM 13 C LIG 1 -4.692 -1.482 1.012 0.00 0.00 +0.046 A BRANCH 4 14 ATOM 14 O LIG 1 -6.819 -0.345 1.495 0.00 0.00 -0.492 OA BRANCH 14 15 ATOM 15 C LIG 1 -7.584 -1.468 1.061 0.00 0.00 +0.230 C BRANCH 15 16 ATOM 16 C LIG 1 -7.792 -1.485 -0.455 0.00 0.00 +0.056 C BRANCH 16 17 ATOM 17 C LIG 1 -8.454 -0.194 -0.955 0.00 0.00 +0.087 C BRANCH 17 19 ATOM 18 C LIG 1 -9.713 -1.099 -2.837 0.00 0.00 +0.104 C ATOM 19 N LIG 1 -8.645 -0.189 -2.418 0.00 0.00 -0.308 NA ATOM 20 C LIG 1 -8.954 1.171 -2.874 0.00 0.00 +0.104 C ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 4 14 ENDBRANCH 2 8 ENDBRANCH 1 2 BRANCH 1 21 ATOM 21 C LIG 1 1.535 0.000 0.118 0.00 0.00 +0.062 C BRANCH 21 22 ATOM 22 C LIG 1 3.009 0.243 0.204 0.00 0.00 +0.013 A ATOM 23 S LIG 1 4.135 -0.696 -0.689 0.00 0.00 -0.057 S ATOM 24 C LIG 1 5.410 0.225 -0.018 0.00 0.00 +0.166 A ATOM 25 N LIG 1 5.066 1.160 0.826 0.00 0.00 -0.233 NA ATOM 26 C LIG 1 3.692 1.185 0.948 0.00 0.00 +0.124 A BRANCH 24 27 ATOM 27 N LIG 1 6.649 -0.156 -0.452 0.00 0.00 -0.248 N ATOM 28 H LIG 1 6.672 -0.876 -1.151 0.00 0.00 +0.158 HD ATOM 29 C LIG 1 7.798 0.534 -0.119 0.00 0.00 +0.310 C ATOM 30 N LIG 1 8.913 -0.109 -0.649 0.00 0.00 -0.269 N ATOM 31 H LIG 1 8.769 -1.056 -0.963 0.00 0.00 +0.156 HD ATOM 32 O LIG 1 7.844 1.560 0.546 0.00 0.00 -0.252 OA BRANCH 30 33 ATOM 33 C LIG 1 10.253 0.336 -0.622 0.00 0.00 +0.036 A ATOM 34 C LIG 1 10.646 1.612 -0.212 0.00 0.00 +0.043 A ATOM 35 C LIG 1 11.996 1.968 -0.230 0.00 0.00 +0.043 A ATOM 36 CL LIG 1 12.475 3.543 0.275 0.00 0.00 -0.083 Cl ATOM 37 C LIG 1 12.967 1.063 -0.657 0.00 0.00 +0.020 A ATOM 38 C LIG 1 12.584 -0.208 -1.075 0.00 0.00 +0.003 A ATOM 39 C LIG 1 11.233 -0.568 -1.060 0.00 0.00 +0.023 A ENDBRANCH 30 33 ENDBRANCH 24 27 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 11