REMARK Name = BDB038714 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.110 -1.138 1.099 0.00 0.00 +0.129 A ATOM 2 N LIG 1 -1.487 -1.366 2.376 0.00 0.00 -0.236 NA ATOM 3 C LIG 1 -2.788 -1.222 2.731 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -3.745 -0.854 1.791 0.00 0.00 +0.032 A ATOM 5 C LIG 1 -3.373 -0.594 0.470 0.00 0.00 -0.012 A ATOM 6 C LIG 1 -2.025 -0.753 0.129 0.00 0.00 +0.052 A ENDROOT BRANCH 1 14 ATOM 7 C LIG 1 4.658 -1.701 -0.590 0.00 0.00 +0.005 A ATOM 8 C LIG 1 4.812 -2.083 0.760 0.00 0.00 +0.163 A ATOM 9 F LIG 1 6.025 -2.423 1.220 0.00 0.00 -0.202 F ATOM 10 C LIG 1 3.721 -2.129 1.631 0.00 0.00 +0.164 A ATOM 11 F LIG 1 3.880 -2.497 2.908 0.00 0.00 -0.202 F ATOM 12 C LIG 1 2.475 -1.788 1.158 0.00 0.00 +0.020 A ATOM 13 C LIG 1 1.167 -1.742 1.864 0.00 0.00 +0.154 C ATOM 14 N LIG 1 0.258 -1.303 0.812 0.00 0.00 -0.248 N ATOM 15 C LIG 1 0.907 -1.089 -0.395 0.00 0.00 +0.253 C ATOM 16 O LIG 1 0.492 -0.700 -1.470 0.00 0.00 -0.270 OA ATOM 17 C LIG 1 2.321 -1.414 -0.170 0.00 0.00 +0.045 A ATOM 18 C LIG 1 3.378 -1.367 -1.064 0.00 0.00 +0.021 A BRANCH 7 19 ATOM 19 C LIG 1 5.863 -1.624 -1.499 0.00 0.00 +0.122 C BRANCH 19 20 ATOM 20 N LIG 1 6.628 -0.380 -1.342 0.00 0.00 -0.299 NA ATOM 21 C LIG 1 7.934 -0.494 -1.990 0.00 0.00 +0.105 C BRANCH 20 22 ATOM 22 C LIG 1 5.918 0.842 -1.761 0.00 0.00 +0.112 C BRANCH 22 23 ATOM 23 C LIG 1 5.511 0.961 -3.243 0.00 0.00 +0.174 C BRANCH 23 25 ATOM 24 C LIG 1 3.429 2.116 -3.190 0.00 0.00 +0.194 C ATOM 25 O LIG 1 4.815 2.185 -3.498 0.00 0.00 -0.382 OA ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 7 19 ENDBRANCH 1 14 BRANCH 5 26 ATOM 26 C LIG 1 -4.365 -0.158 -0.533 0.00 0.00 -0.007 A ATOM 27 C LIG 1 -5.159 1.004 -0.374 0.00 0.00 +0.028 A ATOM 28 C LIG 1 -6.128 1.333 -1.339 0.00 0.00 +0.031 A ATOM 29 C LIG 1 -6.300 0.542 -2.478 0.00 0.00 +0.052 A ATOM 30 C LIG 1 -5.506 -0.591 -2.655 0.00 0.00 +0.019 A ATOM 31 C LIG 1 -4.553 -0.937 -1.692 0.00 0.00 +0.010 A BRANCH 27 32 ATOM 32 C LIG 1 -5.034 1.889 0.783 0.00 0.00 +0.164 A ATOM 33 N LIG 1 -3.962 2.694 1.084 0.00 0.00 -0.317 N ATOM 34 C LIG 1 -2.756 2.898 0.329 0.00 0.00 +0.152 C ATOM 35 C LIG 1 -4.269 3.315 2.256 0.00 0.00 +0.225 A ATOM 36 N LIG 1 -5.462 2.942 2.652 0.00 0.00 -0.138 NA ATOM 37 N LIG 1 -5.949 2.058 1.719 0.00 0.00 -0.129 NA ENDBRANCH 27 32 BRANCH 29 38 ATOM 38 C LIG 1 -7.283 0.894 -3.460 0.00 0.00 +0.099 C ATOM 39 N LIG 1 -8.070 1.180 -4.264 0.00 0.00 -0.191 NA ENDBRANCH 29 38 ENDBRANCH 5 26 BRANCH 3 40 ATOM 40 C LIG 1 -3.175 -1.477 4.167 0.00 0.00 +0.038 C ATOM 41 C LIG 1 -3.824 -0.383 4.986 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -2.413 -0.794 5.281 0.00 0.00 +0.010 C ENDBRANCH 3 40 TORSDOF 10