REMARK Name = BDB041829 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.430 0.069 -0.218 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.711 0.579 -0.917 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.017 -0.083 -0.378 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -5.045 0.606 -0.273 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.025 -1.460 -0.090 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.776 -2.036 0.187 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -2.453 -3.343 0.565 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -1.259 -3.363 1.222 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -0.702 -2.188 0.924 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -1.590 -1.336 0.240 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 2.175 0.586 -1.436 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.999 0.643 -0.671 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.186 0.021 -1.104 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -0.169 -0.661 -2.333 0.00 0.00 +0.004 A ATOM 15 C LIG 1 0.998 -0.728 -3.096 0.00 0.00 +0.001 A ATOM 16 C LIG 1 2.166 -0.115 -2.647 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 3.442 1.222 -0.934 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 5.384 0.657 0.452 0.00 0.00 +0.241 C ATOM 19 N LIG 1 4.189 0.294 -0.116 0.00 0.00 -0.307 N ATOM 20 H LIG 1 3.733 -0.565 0.163 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 5.914 1.753 0.299 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 5.876 -1.686 1.098 0.00 0.00 +0.019 C ATOM 23 C LIG 1 5.977 -0.367 1.363 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 6.645 0.188 2.598 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 8.104 0.362 2.637 0.00 0.00 -0.287 NA ATOM 26 C LIG 1 8.810 0.171 1.347 0.00 0.00 +0.161 C ATOM 27 C LIG 1 9.671 1.420 1.675 0.00 0.00 +0.274 C ATOM 28 F LIG 1 9.948 2.247 0.642 0.00 0.00 -0.203 F ATOM 29 F LIG 1 10.849 1.191 2.310 0.00 0.00 -0.203 F ATOM 30 C LIG 1 8.475 1.810 2.569 0.00 0.00 +0.161 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 31 ATOM 31 C LIG 1 -3.096 -4.575 0.268 0.00 0.00 +0.067 A ATOM 32 C LIG 1 -3.912 -4.705 -0.862 0.00 0.00 +0.028 A ATOM 33 C LIG 1 -4.521 -5.930 -1.145 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -4.310 -7.027 -0.313 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -3.471 -6.912 0.797 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -2.853 -5.693 1.082 0.00 0.00 +0.028 A ENDBRANCH 7 31 BRANCH 2 37 ATOM 37 N LIG 1 -2.924 2.026 -0.722 0.00 0.00 -0.297 N ATOM 38 H LIG 1 -3.816 2.304 -0.302 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -2.208 3.025 -1.366 0.00 0.00 +0.282 C ATOM 40 O LIG 1 -1.231 2.799 -2.074 0.00 0.00 -0.267 OA BRANCH 39 41 ATOM 41 C LIG 1 -2.733 4.424 -1.119 0.00 0.00 +0.216 A ATOM 42 N LIG 1 -3.873 4.521 -0.389 0.00 0.00 -0.219 NA ATOM 43 C LIG 1 -4.333 5.777 -0.148 0.00 0.00 +0.147 A ATOM 44 C LIG 1 -3.668 6.901 -0.621 0.00 0.00 +0.052 A ATOM 45 C LIG 1 -2.517 6.682 -1.349 0.00 0.00 +0.115 A ATOM 46 N LIG 1 -2.027 5.459 -1.611 0.00 0.00 -0.232 NA BRANCH 43 47 ATOM 47 C LIG 1 -5.590 5.976 0.690 0.00 0.00 +0.434 C ATOM 48 F LIG 1 -6.255 4.822 0.982 0.00 0.00 -0.164 F ATOM 49 F LIG 1 -6.503 6.787 0.078 0.00 0.00 -0.164 F ATOM 50 F LIG 1 -5.319 6.571 1.890 0.00 0.00 -0.164 F ENDBRANCH 43 47 ENDBRANCH 39 41 ENDBRANCH 2 37 BRANCH 5 51 ATOM 51 C LIG 1 -5.302 -2.009 0.405 0.00 0.00 +0.112 C ATOM 52 C LIG 1 -6.371 -2.135 -0.677 0.00 0.00 +0.025 C ENDBRANCH 5 51 TORSDOF 11