REMARK Name = BDB031141 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.196 2.171 -0.679 0.00 0.00 +0.129 A ATOM 2 N LIG 1 -0.787 1.999 -1.908 0.00 0.00 -0.346 N ATOM 3 H LIG 1 -1.777 2.129 -2.096 0.00 0.00 +0.167 HD ATOM 4 C LIG 1 0.166 1.537 -2.767 0.00 0.00 +0.117 A ATOM 5 C LIG 1 1.336 1.445 -2.034 0.00 0.00 +0.143 A ATOM 6 N LIG 1 1.079 1.839 -0.728 0.00 0.00 -0.226 NA ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 -2.972 1.179 0.357 0.00 0.00 +0.237 C ATOM 8 N LIG 1 -1.798 1.524 0.997 0.00 0.00 -0.287 N ATOM 9 C LIG 1 -0.986 2.638 0.507 0.00 0.00 +0.145 C ATOM 10 C LIG 1 -0.112 3.019 1.700 0.00 0.00 +0.063 C ATOM 11 C LIG 1 0.097 1.693 2.426 0.00 0.00 +0.134 C ATOM 12 C LIG 1 -1.237 0.969 2.221 0.00 0.00 +0.140 C ATOM 13 O LIG 1 -3.362 1.856 -0.599 0.00 0.00 -0.274 OA BRANCH 11 14 ATOM 14 O LIG 1 0.399 1.887 3.800 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 -0.221 2.536 4.172 0.00 0.00 +0.210 HD ENDBRANCH 11 14 BRANCH 7 16 ATOM 16 C LIG 1 -3.770 -0.051 0.878 0.00 0.00 +0.164 C BRANCH 16 19 ATOM 17 C LIG 1 -7.395 1.179 0.973 0.00 0.00 +0.109 C ATOM 18 C LIG 1 -6.154 0.634 0.315 0.00 0.00 +0.211 C ATOM 19 N LIG 1 -5.144 0.364 1.207 0.00 0.00 -0.304 N ATOM 20 H LIG 1 -5.276 0.724 2.142 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -6.098 0.474 -0.896 0.00 0.00 -0.276 OA ENDBRANCH 16 19 BRANCH 16 22 ATOM 22 C LIG 1 -3.569 -1.366 0.039 0.00 0.00 -0.011 C ATOM 23 C LIG 1 -3.547 -1.162 -1.488 0.00 0.00 +0.013 C ATOM 24 C LIG 1 -4.648 -2.411 0.391 0.00 0.00 +0.013 C ATOM 25 C LIG 1 -2.200 -1.990 0.407 0.00 0.00 +0.013 C ENDBRANCH 16 22 ENDBRANCH 7 16 ENDBRANCH 1 9 BRANCH 5 26 ATOM 26 C LIG 1 2.621 0.948 -2.565 0.00 0.00 +0.266 C ATOM 27 N LIG 1 3.781 1.046 -1.782 0.00 0.00 -0.295 N ATOM 28 C LIG 1 3.821 1.638 -0.454 0.00 0.00 +0.132 C ATOM 29 O LIG 1 2.659 0.440 -3.689 0.00 0.00 -0.268 OA BRANCH 27 30 ATOM 30 C LIG 1 4.957 0.300 -2.211 0.00 0.00 +0.143 C BRANCH 30 31 ATOM 31 C LIG 1 5.070 -1.041 -1.521 0.00 0.00 -0.030 A ATOM 32 C LIG 1 5.933 -1.217 -0.428 0.00 0.00 +0.017 A ATOM 33 C LIG 1 6.023 -2.455 0.232 0.00 0.00 +0.055 A ATOM 34 C LIG 1 5.244 -3.527 -0.228 0.00 0.00 +0.012 A ATOM 35 C LIG 1 4.381 -3.361 -1.311 0.00 0.00 +0.001 A ATOM 36 C LIG 1 4.293 -2.125 -1.951 0.00 0.00 +0.005 A BRANCH 33 37 ATOM 37 C LIG 1 6.969 -2.636 1.392 0.00 0.00 +0.417 C ATOM 38 F LIG 1 7.131 -1.501 2.130 0.00 0.00 -0.166 F ATOM 39 F LIG 1 8.219 -3.000 0.991 0.00 0.00 -0.166 F ATOM 40 F LIG 1 6.565 -3.595 2.272 0.00 0.00 -0.166 F ENDBRANCH 33 37 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 5 26 TORSDOF 9