REMARK Name = BDB030824 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.888 -2.543 -3.441 0.00 0.00 +0.152 C ATOM 2 N LIG 1 -2.486 -1.930 -2.265 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -1.679 -1.605 -1.139 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -2.262 -0.989 -0.019 0.00 0.00 +0.025 A ATOM 5 C LIG 1 -1.410 -0.564 1.028 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -0.021 -0.772 1.011 0.00 0.00 +0.033 A ATOM 7 C LIG 1 0.511 -1.462 -0.072 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -3.736 -0.773 0.030 0.00 0.00 +0.084 A ATOM 9 N LIG 1 -4.302 -0.380 1.248 0.00 0.00 -0.337 N ATOM 10 H LIG 1 -3.708 -0.536 2.053 0.00 0.00 +0.146 HD ATOM 11 C LIG 1 -5.207 0.744 1.438 0.00 0.00 +0.077 C ATOM 12 C LIG 1 -6.502 0.617 0.640 0.00 0.00 +0.063 C ATOM 13 C LIG 1 -6.294 0.416 -0.851 0.00 0.00 +0.231 C ATOM 14 O LIG 1 -5.843 -0.906 -1.128 0.00 0.00 -0.485 OA ATOM 15 C LIG 1 -4.461 -1.031 -1.080 0.00 0.00 +0.207 A ATOM 16 C LIG 1 -0.298 -1.857 -1.140 0.00 0.00 +0.028 A ATOM 17 C LIG 1 -3.833 -1.599 -2.318 0.00 0.00 +0.295 A ATOM 18 O LIG 1 -4.523 -1.761 -3.327 0.00 0.00 -0.264 OA ENDROOT BRANCH 11 19 ATOM 19 C LIG 1 -4.468 2.034 1.176 0.00 0.00 +0.009 C ATOM 20 C LIG 1 -3.581 2.635 2.241 0.00 0.00 +0.005 C ATOM 21 C LIG 1 -4.873 3.310 1.873 0.00 0.00 +0.005 C ENDBRANCH 11 19 BRANCH 6 22 ATOM 22 N LIG 1 0.747 -0.362 2.118 0.00 0.00 -0.298 N ATOM 23 H LIG 1 0.229 0.217 2.772 0.00 0.00 +0.154 HD BRANCH 22 24 ATOM 24 C LIG 1 2.132 -0.058 2.200 0.00 0.00 +0.147 A ATOM 25 C LIG 1 2.697 0.163 3.448 0.00 0.00 +0.099 A ATOM 26 CL LIG 1 1.795 0.146 4.912 0.00 0.00 -0.078 Cl ATOM 27 C LIG 1 4.046 0.417 3.463 0.00 0.00 +0.137 A ATOM 28 N LIG 1 4.808 0.461 2.353 0.00 0.00 -0.221 NA ATOM 29 C LIG 1 4.201 0.246 1.175 0.00 0.00 +0.220 A ATOM 30 N LIG 1 2.888 -0.019 1.082 0.00 0.00 -0.198 NA BRANCH 29 31 ATOM 31 N LIG 1 4.961 0.327 0.015 0.00 0.00 -0.297 N ATOM 32 C LIG 1 6.401 0.107 0.201 0.00 0.00 +0.145 C ATOM 33 C LIG 1 7.115 -0.195 -1.126 0.00 0.00 +0.201 C ATOM 34 C LIG 1 6.525 0.718 -2.193 0.00 0.00 +0.277 C ATOM 35 F LIG 1 6.737 2.016 -1.833 0.00 0.00 -0.203 F ATOM 36 F LIG 1 7.199 0.562 -3.366 0.00 0.00 -0.203 F ATOM 37 C LIG 1 5.046 0.492 -2.437 0.00 0.00 +0.097 C ATOM 38 C LIG 1 4.338 -0.111 -1.226 0.00 0.00 +0.114 C BRANCH 33 39 ATOM 39 O LIG 1 6.951 -1.584 -1.477 0.00 0.00 -0.384 OA ATOM 40 H LIG 1 7.399 -2.114 -0.794 0.00 0.00 +0.210 HD ENDBRANCH 33 39 ENDBRANCH 29 31 ENDBRANCH 22 24 ENDBRANCH 6 22 TORSDOF 5