REMARK Name = BDB011069 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.151 1.264 0.261 0.00 0.00 +0.149 A ATOM 2 N LIG 1 -0.393 0.094 0.364 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -1.200 -0.967 -0.024 0.00 0.00 +0.114 A ATOM 4 C LIG 1 -2.341 -0.357 -0.517 0.00 0.00 +0.183 A ATOM 5 N LIG 1 -3.377 -1.004 -1.069 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -3.208 -2.323 -1.101 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -2.161 -3.030 -0.616 0.00 0.00 -0.222 NA ATOM 8 C LIG 1 -1.137 -2.360 -0.036 0.00 0.00 +0.102 A ATOM 9 N LIG 1 -2.311 0.981 -0.310 0.00 0.00 -0.209 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.289 -3.133 -1.707 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -4.171 -4.471 -1.730 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -3.413 -5.024 -1.368 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -5.272 -4.949 -2.322 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -5.524 -6.127 -2.518 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -6.074 -3.891 -2.670 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -5.386 -2.707 -2.245 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -0.109 -3.192 0.567 0.00 0.00 +0.022 A ATOM 18 C LIG 1 0.113 -3.217 1.950 0.00 0.00 +0.033 A ATOM 19 C LIG 1 1.102 -4.041 2.482 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 1.403 -4.059 4.170 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 1.837 -4.836 1.618 0.00 0.00 +0.130 A ATOM 22 N LIG 1 1.641 -4.863 0.279 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 0.667 -4.056 -0.208 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 -0.806 2.657 0.836 0.00 0.00 +0.154 C ATOM 25 C LIG 1 0.453 3.269 0.184 0.00 0.00 +0.055 C BRANCH 24 26 ATOM 26 C LIG 1 -1.913 3.706 0.606 0.00 0.00 +0.061 A ATOM 27 C LIG 1 -2.431 4.525 1.617 0.00 0.00 +0.132 A ATOM 28 F LIG 1 -1.971 4.453 2.873 0.00 0.00 -0.205 F ATOM 29 C LIG 1 -3.427 5.475 1.368 0.00 0.00 +0.039 A ATOM 30 C LIG 1 -3.920 5.653 0.080 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -3.394 4.893 -0.956 0.00 0.00 +0.039 A ATOM 32 C LIG 1 -2.399 3.949 -0.692 0.00 0.00 +0.132 A ATOM 33 F LIG 1 -1.872 3.302 -1.742 0.00 0.00 -0.205 F ENDBRANCH 24 26 BRANCH 24 35 ATOM 34 C LIG 1 -1.410 1.774 3.034 0.00 0.00 +0.195 C ATOM 35 O LIG 1 -0.461 2.471 2.229 0.00 0.00 -0.364 OA ENDBRANCH 24 35 ENDBRANCH 1 24 BRANCH 2 36 ATOM 36 C LIG 1 0.973 -0.022 0.850 0.00 0.00 +0.127 C BRANCH 36 37 ATOM 37 C LIG 1 2.000 -0.511 -0.195 0.00 0.00 +0.009 C ATOM 38 C LIG 1 3.375 -0.757 0.465 0.00 0.00 +0.005 C ATOM 39 C LIG 1 4.363 0.372 0.191 0.00 0.00 +0.003 C ATOM 40 C LIG 1 4.620 0.570 -1.315 0.00 0.00 -0.014 C ATOM 41 C LIG 1 5.858 -0.199 -1.778 0.00 0.00 +0.007 C ATOM 42 C LIG 1 3.403 0.185 -2.176 0.00 0.00 +0.003 C ATOM 43 C LIG 1 2.099 0.415 -1.421 0.00 0.00 +0.005 C ENDBRANCH 36 37 ENDBRANCH 2 36 TORSDOF 7