REMARK Name = BDB041139 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.393 -0.671 -1.024 0.00 0.00 -0.322 N ATOM 2 H LIG 1 0.225 -1.375 -1.417 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.725 -1.119 -1.102 0.00 0.00 +0.165 A ATOM 4 C LIG 1 -2.140 -1.792 -2.253 0.00 0.00 +0.178 A ATOM 5 C LIG 1 -3.477 -2.128 -2.295 0.00 0.00 +0.162 A ATOM 6 N LIG 1 -4.361 -1.833 -1.321 0.00 0.00 -0.232 NA ATOM 7 C LIG 1 -3.865 -1.184 -0.253 0.00 0.00 +0.169 A ATOM 8 N LIG 1 -2.580 -0.810 -0.107 0.00 0.00 -0.209 NA BRANCH 7 9 ATOM 9 C LIG 1 -4.790 -0.808 0.801 0.00 0.00 +0.102 A ATOM 10 C LIG 1 -5.043 0.526 1.129 0.00 0.00 +0.062 A ATOM 11 N LIG 1 -5.905 0.860 2.127 0.00 0.00 -0.239 NA ATOM 12 C LIG 1 -6.512 -0.137 2.779 0.00 0.00 +0.225 A ATOM 13 N LIG 1 -6.345 -1.439 2.547 0.00 0.00 -0.201 NA ATOM 14 C LIG 1 -5.481 -1.745 1.556 0.00 0.00 +0.229 A BRANCH 10 15 ATOM 15 C LIG 1 -4.372 1.678 0.399 0.00 0.00 +0.039 C ATOM 16 C LIG 1 -4.744 1.984 -1.036 0.00 0.00 +0.010 C ATOM 17 C LIG 1 -5.156 2.925 0.055 0.00 0.00 +0.010 C ENDBRANCH 10 15 BRANCH 14 18 ATOM 18 O LIG 1 -5.231 -3.084 1.302 0.00 0.00 -0.479 OA ATOM 19 C LIG 1 -6.048 -3.974 2.054 0.00 0.00 +0.279 C ENDBRANCH 14 18 ENDBRANCH 7 9 BRANCH 4 20 ATOM 20 O LIG 1 -1.197 -2.081 -3.200 0.00 0.00 -0.490 OA ATOM 21 C LIG 1 -1.674 -2.583 -4.442 0.00 0.00 +0.277 C ENDBRANCH 4 20 ENDBRANCH 1 3 BRANCH 1 22 ATOM 22 C LIG 1 0.027 -0.182 0.281 0.00 0.00 +0.142 C BRANCH 22 24 ATOM 23 C LIG 1 2.047 1.357 0.015 0.00 0.00 +0.125 A ATOM 24 C LIG 1 1.520 0.078 0.265 0.00 0.00 +0.011 A ATOM 25 C LIG 1 2.400 -1.002 0.457 0.00 0.00 +0.009 A ATOM 26 C LIG 1 3.782 -0.810 0.429 0.00 0.00 +0.012 A ATOM 27 C LIG 1 4.311 0.467 0.217 0.00 0.00 +0.021 A ATOM 28 C LIG 1 3.435 1.540 -0.004 0.00 0.00 +0.057 A BRANCH 27 29 ATOM 29 C LIG 1 5.756 0.707 0.187 0.00 0.00 +0.141 A ATOM 30 N LIG 1 6.659 0.317 1.153 0.00 0.00 -0.333 N ATOM 31 C LIG 1 6.365 -0.336 2.408 0.00 0.00 +0.150 C ATOM 32 C LIG 1 7.907 0.719 0.762 0.00 0.00 +0.119 A ATOM 33 C LIG 1 7.731 1.388 -0.435 0.00 0.00 +0.162 A ATOM 34 N LIG 1 6.382 1.383 -0.760 0.00 0.00 -0.224 NA BRANCH 33 35 ATOM 35 C LIG 1 8.763 2.051 -1.301 0.00 0.00 +0.436 C ATOM 36 F LIG 1 8.521 3.378 -1.473 0.00 0.00 -0.164 F ATOM 37 F LIG 1 8.837 1.495 -2.539 0.00 0.00 -0.164 F ATOM 38 F LIG 1 10.011 1.956 -0.762 0.00 0.00 -0.164 F ENDBRANCH 33 35 ENDBRANCH 27 29 BRANCH 23 40 ATOM 39 C LIG 1 1.615 3.562 -0.772 0.00 0.00 +0.277 C ATOM 40 O LIG 1 1.138 2.365 -0.170 0.00 0.00 -0.495 OA ENDBRANCH 23 40 ENDBRANCH 22 24 ENDBRANCH 1 22 TORSDOF 10