REMARK Name = BDB036162 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.996 -1.729 1.182 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -1.887 -2.223 0.401 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.973 -1.387 1.339 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.737 0.065 0.912 0.00 0.00 +0.025 C ATOM 5 C LIG 1 0.223 0.113 -0.285 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.197 -0.977 -0.277 0.00 0.00 -0.302 NA ATOM 7 C LIG 1 1.552 -1.439 1.053 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.336 -2.077 1.740 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -2.141 -1.572 2.336 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -5.087 -2.508 0.129 0.00 0.00 +0.280 A ATOM 11 C LIG 1 -4.256 -2.377 1.246 0.00 0.00 +0.187 A ATOM 12 N LIG 1 -4.640 -2.891 2.439 0.00 0.00 -0.214 NA ATOM 13 C LIG 1 -5.808 -3.553 2.448 0.00 0.00 +0.247 A ATOM 14 N LIG 1 -6.598 -3.764 1.382 0.00 0.00 -0.134 NA ATOM 15 N LIG 1 -6.240 -3.211 0.197 0.00 0.00 -0.106 NA BRANCH 10 16 ATOM 16 O LIG 1 -4.802 -2.041 -1.129 0.00 0.00 -0.434 OA BRANCH 16 18 ATOM 17 C LIG 1 -5.188 0.377 -0.714 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -4.529 -0.707 -1.311 0.00 0.00 +0.143 A ATOM 19 C LIG 1 -3.538 -0.451 -2.271 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -3.148 0.858 -2.559 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -3.750 1.915 -1.895 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -3.362 3.167 -2.160 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -4.770 1.689 -0.980 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -7.612 0.060 -0.347 0.00 0.00 -0.295 N ATOM 25 C LIG 1 -6.339 0.252 0.197 0.00 0.00 +0.250 C ATOM 26 O LIG 1 -6.105 0.413 1.393 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -8.799 0.154 0.527 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -8.884 -0.998 1.528 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -8.915 1.515 1.224 0.00 0.00 +0.028 C ENDBRANCH 24 27 BRANCH 24 31 ATOM 30 C LIG 1 -8.130 1.096 -2.545 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -7.871 -0.185 -1.770 0.00 0.00 +0.105 C ENDBRANCH 24 31 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 32 ATOM 32 C LIG 1 2.311 -0.841 -1.217 0.00 0.00 +0.088 C BRANCH 32 33 ATOM 33 C LIG 1 3.114 0.483 -1.274 0.00 0.00 +0.003 C ATOM 34 C LIG 1 4.233 0.383 -2.339 0.00 0.00 +0.005 C ATOM 35 C LIG 1 5.602 0.099 -1.717 0.00 0.00 +0.007 C ATOM 36 C LIG 1 6.051 1.243 -0.767 0.00 0.00 -0.022 C ATOM 37 C LIG 1 7.067 0.720 0.277 0.00 0.00 +0.021 C ATOM 38 C LIG 1 8.413 0.625 -0.453 0.00 0.00 +0.087 C ATOM 39 C LIG 1 8.260 1.697 -1.512 0.00 0.00 +0.140 C ATOM 40 O LIG 1 9.171 2.025 -2.268 0.00 0.00 -0.297 OA ATOM 41 C LIG 1 6.879 2.298 -1.530 0.00 0.00 +0.081 C ATOM 42 C LIG 1 4.832 1.906 -0.085 0.00 0.00 +0.007 C ATOM 43 C LIG 1 3.677 0.920 0.090 0.00 0.00 +0.005 C BRANCH 38 44 ATOM 44 C LIG 1 9.676 0.827 0.410 0.00 0.00 +0.070 C ATOM 45 C LIG 1 9.757 2.191 1.101 0.00 0.00 +0.042 C ATOM 46 C LIG 1 9.779 -0.280 1.464 0.00 0.00 +0.042 C BRANCH 44 47 ATOM 47 O LIG 1 10.845 0.698 -0.408 0.00 0.00 -0.388 OA ATOM 48 H LIG 1 10.637 1.054 -1.300 0.00 0.00 +0.210 HD ENDBRANCH 44 47 ENDBRANCH 38 44 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 10