REMARK Name = BDB020167 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.296 0.502 0.152 0.00 0.00 -0.026 A ATOM 2 C LIG 1 -3.141 -0.398 -0.522 0.00 0.00 +0.014 A ATOM 3 C LIG 1 -2.661 -1.612 -1.050 0.00 0.00 -0.015 A ATOM 4 C LIG 1 -1.305 -1.927 -0.886 0.00 0.00 +0.021 A ATOM 5 C LIG 1 -0.451 -1.041 -0.225 0.00 0.00 +0.038 A ATOM 6 C LIG 1 -0.950 0.148 0.316 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -3.561 -2.539 -1.746 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -4.029 -2.332 -3.057 0.00 0.00 +0.151 A ATOM 9 N LIG 1 -4.883 -3.211 -3.672 0.00 0.00 -0.250 NA ATOM 10 C LIG 1 -5.263 -4.314 -2.995 0.00 0.00 +0.111 A ATOM 11 C LIG 1 -4.844 -4.602 -1.713 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -3.986 -3.704 -1.086 0.00 0.00 +0.012 A BRANCH 8 13 ATOM 13 C LIG 1 -3.597 -1.099 -3.845 0.00 0.00 +0.435 C ATOM 14 F LIG 1 -2.242 -0.943 -3.903 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -4.014 -1.097 -5.145 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -4.080 0.064 -3.312 0.00 0.00 -0.164 F ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 5 17 ATOM 17 C LIG 1 0.983 -1.389 -0.078 0.00 0.00 +0.245 C ATOM 18 N LIG 1 1.859 -0.342 -0.246 0.00 0.00 -0.304 N ATOM 19 H LIG 1 1.516 0.567 -0.529 0.00 0.00 +0.150 HD ATOM 20 O LIG 1 1.311 -2.543 0.164 0.00 0.00 -0.270 OA BRANCH 18 21 ATOM 21 C LIG 1 3.271 -0.461 0.050 0.00 0.00 +0.107 C BRANCH 21 22 ATOM 22 C LIG 1 3.557 -0.130 1.508 0.00 0.00 -0.025 A ATOM 23 C LIG 1 2.895 0.910 2.186 0.00 0.00 +0.027 A ATOM 24 C LIG 1 3.170 1.186 3.530 0.00 0.00 +0.060 A ATOM 25 CL LIG 1 2.292 2.474 4.278 0.00 0.00 -0.082 Cl ATOM 26 C LIG 1 4.122 0.428 4.216 0.00 0.00 +0.059 A ATOM 27 CL LIG 1 4.514 0.712 5.874 0.00 0.00 -0.082 Cl ATOM 28 C LIG 1 4.793 -0.603 3.555 0.00 0.00 +0.022 A ATOM 29 C LIG 1 4.513 -0.879 2.214 0.00 0.00 +0.007 A ENDBRANCH 21 22 BRANCH 21 30 ATOM 30 C LIG 1 4.035 0.373 -0.951 0.00 0.00 +0.014 C ATOM 31 C LIG 1 3.979 1.885 -0.989 0.00 0.00 +0.006 C ATOM 32 C LIG 1 5.266 1.193 -0.631 0.00 0.00 +0.006 C ENDBRANCH 21 30 ENDBRANCH 18 21 ENDBRANCH 5 17 BRANCH 1 33 ATOM 33 C LIG 1 -2.877 1.791 0.705 0.00 0.00 +0.161 C BRANCH 33 37 ATOM 34 N LIG 1 -1.037 3.417 -1.145 0.00 0.00 -0.250 NA ATOM 35 H LIG 1 -1.717 2.740 -1.491 0.00 0.00 +0.191 HD ATOM 36 C LIG 1 -1.093 3.477 0.135 0.00 0.00 +0.296 A ATOM 37 N LIG 1 -1.878 2.786 1.035 0.00 0.00 -0.295 N ATOM 38 C LIG 1 -1.537 3.192 2.293 0.00 0.00 +0.129 A ATOM 39 C LIG 1 -0.578 4.096 2.141 0.00 0.00 +0.217 A ATOM 40 O LIG 1 -0.234 4.338 0.808 0.00 0.00 -0.431 OA ENDBRANCH 33 37 ENDBRANCH 1 33 TORSDOF 8