REMARK Name = BDB037692 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.207 -2.549 1.161 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.661 -1.447 1.109 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.368 -0.192 1.614 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.539 0.585 1.442 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.466 -0.106 0.761 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.948 0.145 2.229 0.00 0.00 +0.057 C ATOM 7 C LIG 1 2.016 -0.868 1.744 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -1.920 -1.329 0.557 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.513 -2.320 1.635 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.310 -3.243 1.855 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.819 1.938 1.942 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -2.275 2.874 1.024 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -2.612 4.218 1.407 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -3.196 4.913 0.206 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -3.228 3.906 -0.918 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -4.024 4.719 1.447 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -2.321 2.737 -0.449 0.00 0.00 +0.180 C ATOM 18 O LIG 1 -1.669 2.216 3.132 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 -0.974 2.878 -1.046 0.00 0.00 +0.085 C ATOM 20 N LIG 1 0.070 3.033 -1.534 0.00 0.00 -0.195 NA ENDBRANCH 17 19 ENDBRANCH 4 11 BRANCH 8 21 ATOM 21 C LIG 1 -2.656 -2.237 -0.316 0.00 0.00 +0.114 C ATOM 22 C LIG 1 -4.178 -2.027 -0.299 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -4.863 -3.083 -1.162 0.00 0.00 +0.162 C ATOM 24 O LIG 1 -4.009 -3.606 -2.182 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 -3.182 -2.605 -2.766 0.00 0.00 +0.162 C ATOM 26 C LIG 1 -2.135 -2.147 -1.759 0.00 0.00 +0.055 C ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 2.808 -0.518 0.555 0.00 0.00 -0.299 N ATOM 28 H LIG 1 3.812 -0.633 0.635 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 2.313 -0.243 -0.694 0.00 0.00 +0.248 C ATOM 30 O LIG 1 1.119 -0.266 -0.972 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 3.304 0.123 -1.760 0.00 0.00 +0.081 A ATOM 32 C LIG 1 4.688 -0.154 -1.697 0.00 0.00 +0.170 A ATOM 33 C LIG 1 5.497 0.260 -2.767 0.00 0.00 +0.200 A ATOM 34 F LIG 1 6.821 0.050 -2.764 0.00 0.00 -0.199 F ATOM 35 C LIG 1 4.952 0.917 -3.869 0.00 0.00 +0.162 A ATOM 36 F LIG 1 5.747 1.300 -4.879 0.00 0.00 -0.202 F ATOM 37 C LIG 1 3.595 1.187 -3.938 0.00 0.00 +0.042 A ATOM 38 C LIG 1 2.774 0.789 -2.885 0.00 0.00 +0.020 A BRANCH 32 39 ATOM 39 O LIG 1 5.146 -0.809 -0.580 0.00 0.00 -0.491 OA ATOM 40 C LIG 1 6.490 -1.279 -0.579 0.00 0.00 +0.277 C ENDBRANCH 32 39 ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 6 41 ATOM 41 C LIG 1 1.434 1.571 2.036 0.00 0.00 -0.001 C ATOM 42 C LIG 1 2.647 2.072 2.789 0.00 0.00 +0.004 C ATOM 43 C LIG 1 1.289 2.608 3.125 0.00 0.00 +0.004 C ENDBRANCH 6 41 BRANCH 1 45 ATOM 44 C LIG 1 -0.937 -4.546 2.066 0.00 0.00 +0.025 C ATOM 45 C LIG 1 -0.149 -3.943 0.913 0.00 0.00 +0.112 C ENDBRANCH 1 45 TORSDOF 8