REMARK Name = BDB027276 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.003 0.533 -1.115 0.00 0.00 +0.053 A ATOM 2 C LIG 1 -1.012 -0.368 -1.470 0.00 0.00 -0.003 A ATOM 3 C LIG 1 -2.329 0.109 -1.611 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -2.613 1.460 -1.422 0.00 0.00 +0.071 A ATOM 5 N LIG 1 -1.636 2.352 -1.142 0.00 0.00 -0.253 NA ATOM 6 C LIG 1 -0.378 1.873 -0.991 0.00 0.00 +0.134 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -3.979 2.012 -1.503 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -5.096 1.293 -1.034 0.00 0.00 +0.051 A ATOM 9 C LIG 1 -6.373 1.847 -1.095 0.00 0.00 +0.159 A ATOM 10 F LIG 1 -7.414 1.146 -0.617 0.00 0.00 -0.202 F ATOM 11 C LIG 1 -6.568 3.115 -1.630 0.00 0.00 +0.158 A ATOM 12 F LIG 1 -7.799 3.642 -1.684 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -5.489 3.848 -2.108 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -4.204 3.299 -2.040 0.00 0.00 +0.013 A ENDBRANCH 4 7 BRANCH 1 17 ATOM 15 C LIG 1 3.370 0.943 0.384 0.00 0.00 +0.059 C ATOM 16 C LIG 1 1.894 0.428 0.422 0.00 0.00 +0.129 C ATOM 17 N LIG 1 1.319 0.085 -0.907 0.00 0.00 -0.327 N ATOM 18 C LIG 1 2.179 0.260 -2.087 0.00 0.00 +0.105 C ATOM 19 C LIG 1 3.530 -0.401 -1.843 0.00 0.00 +0.021 C ATOM 20 C LIG 1 4.206 0.001 -0.522 0.00 0.00 +0.027 C BRANCH 15 21 ATOM 21 N LIG 1 3.465 2.302 -0.211 0.00 0.00 -0.321 NA ATOM 22 H LIG 1 3.572 3.013 0.528 0.00 0.00 +0.119 HD ATOM 23 H LIG 1 2.612 2.532 -0.729 0.00 0.00 +0.119 HD ENDBRANCH 15 21 BRANCH 15 24 ATOM 24 C LIG 1 3.982 0.914 1.845 0.00 0.00 +0.136 C ATOM 25 C LIG 1 3.245 1.799 2.858 0.00 0.00 +0.040 C BRANCH 24 27 ATOM 26 C LIG 1 6.168 0.858 2.837 0.00 0.00 +0.194 C ATOM 27 O LIG 1 5.357 1.334 1.773 0.00 0.00 -0.378 OA ENDBRANCH 24 27 ENDBRANCH 15 24 ENDBRANCH 1 17 BRANCH 2 28 ATOM 28 C LIG 1 -0.750 -1.843 -1.660 0.00 0.00 +0.161 C BRANCH 28 29 ATOM 29 N LIG 1 -0.820 -2.571 -0.408 0.00 0.00 -0.310 N ATOM 30 C LIG 1 -1.958 -3.025 0.207 0.00 0.00 +0.166 A ATOM 31 C LIG 1 -1.504 -3.704 1.329 0.00 0.00 +0.147 A ATOM 32 C LIG 1 -2.485 -4.276 2.163 0.00 0.00 +0.147 A ATOM 33 N LIG 1 -3.786 -4.148 1.814 0.00 0.00 -0.219 NA ATOM 34 C LIG 1 -4.081 -3.459 0.687 0.00 0.00 +0.225 A ATOM 35 N LIG 1 -0.122 -3.695 1.388 0.00 0.00 -0.231 NA ATOM 36 N LIG 1 -3.235 -2.862 -0.183 0.00 0.00 -0.216 NA ATOM 37 C LIG 1 0.253 -3.009 0.324 0.00 0.00 +0.202 A BRANCH 32 38 ATOM 38 N LIG 1 -2.180 -4.998 3.315 0.00 0.00 -0.341 N ATOM 39 H LIG 1 -1.236 -5.376 3.302 0.00 0.00 +0.144 HD ATOM 40 H LIG 1 -2.931 -5.630 3.567 0.00 0.00 +0.144 HD ENDBRANCH 32 38 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 8