REMARK Name = BDB033632 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.654 -0.895 0.367 0.00 0.00 +0.061 A ATOM 2 C LIG 1 4.356 0.246 0.835 0.00 0.00 +0.082 A ATOM 3 C LIG 1 3.637 1.147 1.636 0.00 0.00 +0.180 A ATOM 4 F LIG 1 4.204 2.281 2.076 0.00 0.00 -0.200 F ATOM 5 C LIG 1 2.294 0.939 1.949 0.00 0.00 +0.164 A ATOM 6 F LIG 1 1.645 1.849 2.696 0.00 0.00 -0.202 F ATOM 7 C LIG 1 1.605 -0.179 1.483 0.00 0.00 -0.004 A ATOM 8 C LIG 1 2.294 -1.095 0.681 0.00 0.00 +0.021 A ENDROOT BRANCH 1 12 ATOM 9 N LIG 1 3.950 -3.186 -0.428 0.00 0.00 -0.325 N ATOM 10 H LIG 1 3.440 -3.549 0.368 0.00 0.00 +0.145 HD ATOM 11 H LIG 1 4.500 -3.849 -0.962 0.00 0.00 +0.145 HD ATOM 12 C LIG 1 4.339 -1.877 -0.519 0.00 0.00 +0.243 C ATOM 13 O LIG 1 5.232 -1.532 -1.284 0.00 0.00 -0.270 OA ENDBRANCH 1 12 BRANCH 2 14 ATOM 14 N LIG 1 5.728 0.404 0.528 0.00 0.00 -0.309 N ATOM 15 H LIG 1 5.993 -0.038 -0.364 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 6.794 1.094 1.132 0.00 0.00 +0.067 A ATOM 17 C LIG 1 7.877 1.508 0.336 0.00 0.00 +0.145 A ATOM 18 F LIG 1 7.878 1.213 -0.974 0.00 0.00 -0.204 F ATOM 19 C LIG 1 8.954 2.223 0.856 0.00 0.00 +0.054 A ATOM 20 C LIG 1 8.962 2.540 2.209 0.00 0.00 +0.016 A ATOM 21 I LIG 1 10.555 3.608 3.012 0.00 0.00 -0.044 I ATOM 22 C LIG 1 7.905 2.143 3.029 0.00 0.00 +0.016 A ATOM 23 C LIG 1 6.828 1.425 2.490 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 2 14 BRANCH 7 24 ATOM 24 C LIG 1 0.139 -0.359 1.785 0.00 0.00 +0.076 C BRANCH 24 25 ATOM 25 C LIG 1 -0.752 0.116 0.669 0.00 0.00 -0.003 A ATOM 26 C LIG 1 -1.249 -0.782 -0.273 0.00 0.00 +0.168 A ATOM 27 F LIG 1 -0.931 -2.085 -0.198 0.00 0.00 -0.202 F ATOM 28 C LIG 1 -2.043 -0.298 -1.309 0.00 0.00 +0.175 A ATOM 29 N LIG 1 -2.400 0.995 -1.452 0.00 0.00 -0.236 NA ATOM 30 C LIG 1 -1.892 1.853 -0.539 0.00 0.00 +0.113 A ATOM 31 C LIG 1 -1.075 1.470 0.519 0.00 0.00 +0.026 A BRANCH 28 32 ATOM 32 N LIG 1 -2.644 -1.157 -2.253 0.00 0.00 -0.187 N ATOM 33 H LIG 1 -2.787 -0.711 -3.155 0.00 0.00 +0.176 HD BRANCH 32 34 ATOM 34 S LIG 1 -4.077 -1.855 -1.748 0.00 0.00 +0.111 S ATOM 35 O LIG 1 -4.007 -2.179 -0.344 0.00 0.00 -0.138 OA ATOM 36 O LIG 1 -4.465 -2.816 -2.752 0.00 0.00 -0.138 OA BRANCH 34 37 ATOM 37 N LIG 1 -5.081 -0.505 -1.908 0.00 0.00 -0.171 NA ATOM 38 H LIG 1 -4.765 0.223 -1.264 0.00 0.00 +0.150 HD BRANCH 37 39 ATOM 39 C LIG 1 -6.516 -0.818 -1.757 0.00 0.00 +0.112 C ATOM 40 C LIG 1 -7.238 -0.650 -0.443 0.00 0.00 +0.142 C ATOM 41 O LIG 1 -8.440 -1.433 -0.216 0.00 0.00 -0.375 OA ATOM 42 C LIG 1 -9.367 -1.180 -1.290 0.00 0.00 +0.160 C ATOM 43 C LIG 1 -8.949 0.154 -1.909 0.00 0.00 +0.036 C ATOM 44 C LIG 1 -7.506 0.301 -1.561 0.00 0.00 +0.043 C ENDBRANCH 37 39 ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 28 32 ENDBRANCH 24 25 ENDBRANCH 7 24 TORSDOF 9