REMARK Name = BDB009636 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.527 0.608 1.214 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -1.244 0.325 -0.056 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.788 0.390 0.127 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -3.278 -0.169 1.475 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -2.224 -0.878 2.341 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.895 -2.295 1.838 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.923 -0.060 2.380 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -0.230 -0.072 3.398 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.831 1.204 -1.242 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.054 2.593 -1.248 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.673 3.372 -2.342 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.068 2.773 -3.443 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.402 3.734 -4.790 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 0.159 1.399 -3.460 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.222 0.618 -2.366 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.561 -0.212 -1.044 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.431 -1.560 -1.411 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.146 -2.072 -2.497 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -3.962 -3.727 -2.930 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.000 -1.255 -3.231 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.142 0.084 -2.877 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.429 0.601 -1.793 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 0.873 1.140 1.168 0.00 0.00 +0.090 C BRANCH 23 25 ATOM 24 C LIG 1 0.202 3.373 2.238 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.181 2.206 2.249 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 1.923 -0.015 1.185 0.00 0.00 +0.107 C BRANCH 26 27 ATOM 27 N LIG 1 3.303 0.387 0.846 0.00 0.00 -0.298 NA ATOM 28 C LIG 1 4.270 -0.699 1.108 0.00 0.00 +0.103 C ATOM 29 C LIG 1 4.631 -1.562 -0.116 0.00 0.00 +0.123 C ATOM 30 N LIG 1 5.102 -0.760 -1.248 0.00 0.00 -0.299 N ATOM 31 C LIG 1 5.814 -1.260 -2.324 0.00 0.00 +0.213 C ATOM 32 O LIG 1 6.229 -0.546 -3.236 0.00 0.00 -0.276 OA ATOM 33 C LIG 1 6.071 -2.746 -2.338 0.00 0.00 +0.109 C ATOM 34 C LIG 1 4.777 0.668 -1.202 0.00 0.00 +0.123 C ATOM 35 C LIG 1 3.409 0.906 -0.538 0.00 0.00 +0.103 C ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 36 ATOM 36 C LIG 1 -2.741 -0.982 3.804 0.00 0.00 +0.136 C BRANCH 36 37 ATOM 37 C LIG 1 -4.072 -1.666 3.943 0.00 0.00 +0.306 C ATOM 38 O LIG 1 -5.166 -1.135 3.856 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -3.964 -2.990 4.155 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 -4.892 -3.298 4.238 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 9