REMARK Name = BDB009672 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.017 1.141 0.150 0.00 0.00 -0.290 N ATOM 2 C LIG 1 -0.677 -0.132 0.526 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.083 -0.956 -0.725 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.932 -0.086 -1.656 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.175 1.185 -2.100 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.215 2.152 -2.702 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.431 1.895 -0.949 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -0.099 3.076 -1.080 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.826 0.076 1.520 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -2.747 1.132 1.415 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -3.795 1.265 2.331 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -3.936 0.344 3.364 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -5.226 0.509 4.489 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -3.036 -0.708 3.492 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.988 -0.840 2.578 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -1.671 -2.324 -0.404 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.052 -2.553 -0.300 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -3.537 -3.821 0.025 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -5.234 -4.076 0.158 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -2.661 -4.880 0.249 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -1.288 -4.669 0.151 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -0.796 -3.401 -0.170 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.121 1.674 0.952 0.00 0.00 +0.077 C BRANCH 23 25 ATOM 24 C LIG 1 0.264 2.327 3.266 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.138 1.369 2.466 0.00 0.00 +0.019 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.470 1.289 0.284 0.00 0.00 +0.025 C BRANCH 26 27 ATOM 27 C LIG 1 2.775 -0.212 0.267 0.00 0.00 +0.045 C BRANCH 27 28 ATOM 28 C LIG 1 4.115 -0.629 -0.375 0.00 0.00 +0.158 C ATOM 29 C LIG 1 4.189 -0.233 -1.853 0.00 0.00 +0.050 C BRANCH 28 30 ATOM 30 C LIG 1 5.339 -0.064 0.383 0.00 0.00 +0.418 C ATOM 31 F LIG 1 6.478 -0.621 -0.100 0.00 0.00 -0.168 F ATOM 32 F LIG 1 5.283 -0.348 1.703 0.00 0.00 -0.168 F ATOM 33 F LIG 1 5.457 1.274 0.251 0.00 0.00 -0.168 F ENDBRANCH 28 30 BRANCH 28 34 ATOM 34 O LIG 1 4.113 -2.082 -0.350 0.00 0.00 -0.380 OA ATOM 35 H LIG 1 5.019 -2.379 -0.564 0.00 0.00 +0.211 HD ENDBRANCH 28 34 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 36 ATOM 36 C LIG 1 -0.114 0.794 -3.163 0.00 0.00 +0.136 C BRANCH 36 37 ATOM 37 C LIG 1 0.596 1.961 -3.800 0.00 0.00 +0.306 C ATOM 38 O LIG 1 0.154 2.682 -4.678 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 1.834 2.148 -3.308 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 2.125 2.985 -3.731 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 12