REMARK Name = BDB029085 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.690 1.524 -1.436 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.352 0.394 -1.840 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.414 0.185 -0.985 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.281 -0.950 -1.239 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -3.872 -1.716 -2.341 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -2.751 -1.388 -3.092 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -4.666 -2.880 -2.682 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -5.274 -1.209 -0.562 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.383 1.210 0.001 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -1.966 -0.371 -2.887 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.300 2.024 -0.310 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.233 1.437 1.158 0.00 0.00 -0.012 A ATOM 13 C LIG 1 -4.535 0.380 2.026 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -5.377 0.575 3.133 0.00 0.00 +0.081 A ATOM 15 C LIG 1 -5.888 1.849 3.400 0.00 0.00 +0.164 A ATOM 16 C LIG 1 -5.580 2.899 2.534 0.00 0.00 +0.166 A ATOM 17 F LIG 1 -6.071 4.127 2.762 0.00 0.00 -0.202 F ATOM 18 C LIG 1 -4.763 2.703 1.421 0.00 0.00 +0.050 A BRANCH 14 19 ATOM 19 C LIG 1 -5.683 -0.607 3.975 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -4.883 -1.522 4.120 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -6.930 -0.647 4.550 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -7.168 -1.553 4.945 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -7.698 -0.185 4.069 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -6.667 2.127 4.494 0.00 0.00 -0.503 OA ATOM 25 H LIG 1 -6.662 1.349 5.088 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 -0.538 2.106 -2.115 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 0.822 0.255 -1.205 0.00 0.00 -0.283 N ATOM 28 H LIG 1 -0.077 -0.224 -1.134 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 0.817 1.540 -1.712 0.00 0.00 +0.237 C ATOM 30 O LIG 1 1.828 2.224 -1.893 0.00 0.00 -0.274 OA BRANCH 27 37 ATOM 31 C LIG 1 4.303 -0.903 -0.384 0.00 0.00 +0.127 A ATOM 32 N LIG 1 4.029 -2.105 0.167 0.00 0.00 -0.203 NA ATOM 33 C LIG 1 2.743 -2.510 0.255 0.00 0.00 +0.235 A ATOM 34 F LIG 1 2.531 -3.722 0.794 0.00 0.00 -0.182 F ATOM 35 C LIG 1 1.663 -1.764 -0.179 0.00 0.00 +0.116 A ATOM 36 CL LIG 1 0.050 -2.371 -0.016 0.00 0.00 -0.077 Cl ATOM 37 C LIG 1 1.924 -0.517 -0.754 0.00 0.00 +0.060 A ATOM 38 C LIG 1 3.258 -0.099 -0.857 0.00 0.00 +0.068 A BRANCH 31 41 ATOM 39 C LIG 1 7.261 -2.379 -0.487 0.00 0.00 +0.030 C ATOM 40 C LIG 1 6.625 -1.258 0.337 0.00 0.00 +0.097 C ATOM 41 N LIG 1 5.635 -0.526 -0.489 0.00 0.00 -0.308 N ATOM 42 C LIG 1 6.038 0.813 -0.945 0.00 0.00 +0.135 C ATOM 43 C LIG 1 7.552 0.873 -1.213 0.00 0.00 +0.179 C ATOM 44 O LIG 1 8.386 0.471 -0.117 0.00 0.00 -0.376 OA ATOM 45 C LIG 1 7.692 -0.279 0.884 0.00 0.00 +0.182 C ENDBRANCH 31 41 ENDBRANCH 27 37 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7