REMARK Name = BDB012384 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.276 -1.106 -0.056 0.00 0.00 -0.182 N ATOM 2 C LIG 1 0.943 -1.131 0.360 0.00 0.00 +0.220 A ATOM 3 C LIG 1 0.301 -2.012 -0.488 0.00 0.00 +0.088 A ATOM 4 C LIG 1 1.291 -2.481 -1.361 0.00 0.00 +0.138 A ATOM 5 N LIG 1 2.486 -1.951 -1.113 0.00 0.00 -0.170 NA ENDROOT BRANCH 1 8 ATOM 6 C LIG 1 5.671 0.293 0.420 0.00 0.00 +0.064 A ATOM 7 C LIG 1 4.627 -0.488 -0.079 0.00 0.00 +0.063 A ATOM 8 C LIG 1 3.357 -0.320 0.469 0.00 0.00 +0.158 A ATOM 9 N LIG 1 3.117 0.567 1.471 0.00 0.00 -0.236 NA ATOM 10 C LIG 1 4.154 1.285 1.951 0.00 0.00 +0.114 A ATOM 11 C LIG 1 5.440 1.185 1.465 0.00 0.00 +0.035 A BRANCH 6 13 ATOM 12 O LIG 1 8.032 0.276 0.613 0.00 0.00 -0.245 OA ATOM 13 C LIG 1 7.050 0.171 -0.101 0.00 0.00 +0.337 C BRANCH 13 14 ATOM 14 O LIG 1 7.113 -0.015 -1.435 0.00 0.00 -0.477 OA ATOM 15 H LIG 1 6.269 0.072 -1.916 0.00 0.00 +0.295 HD ENDBRANCH 13 14 ENDBRANCH 6 13 ENDBRANCH 1 8 BRANCH 2 16 ATOM 16 O LIG 1 0.523 -0.386 1.391 0.00 0.00 -0.471 OA BRANCH 16 17 ATOM 17 C LIG 1 -0.869 -0.405 1.708 0.00 0.00 +0.266 C BRANCH 17 18 ATOM 18 C LIG 1 -1.687 0.488 0.798 0.00 0.00 -0.007 A ATOM 19 C LIG 1 -2.984 0.104 0.409 0.00 0.00 +0.054 A ATOM 20 C LIG 1 -3.762 0.929 -0.413 0.00 0.00 +0.140 A ATOM 21 C LIG 1 -3.228 2.156 -0.840 0.00 0.00 +0.083 A ATOM 22 CL LIG 1 -4.128 3.224 -1.860 0.00 0.00 -0.080 Cl ATOM 23 C LIG 1 -1.949 2.554 -0.446 0.00 0.00 +0.024 A ATOM 24 C LIG 1 -1.185 1.726 0.375 0.00 0.00 +0.008 A BRANCH 20 25 ATOM 25 O LIG 1 -5.027 0.627 -0.845 0.00 0.00 -0.482 OA BRANCH 25 26 ATOM 26 C LIG 1 -5.635 -0.578 -0.371 0.00 0.00 +0.342 C BRANCH 26 27 ATOM 27 C LIG 1 -7.047 -0.720 -0.921 0.00 0.00 +0.424 C ATOM 28 F LIG 1 -7.607 -1.867 -0.465 0.00 0.00 -0.167 F ATOM 29 F LIG 1 -7.845 0.298 -0.534 0.00 0.00 -0.167 F ATOM 30 F LIG 1 -7.058 -0.779 -2.271 0.00 0.00 -0.167 F ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 20 25 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 2 16 TORSDOF 9