REMARK Name = BDB037699 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.595 -2.690 0.565 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.459 -1.772 0.696 0.00 0.00 +0.131 A ATOM 3 C LIG 1 -0.291 -0.399 0.642 0.00 0.00 +0.034 A ATOM 4 C LIG 1 -1.591 0.169 0.613 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.511 -0.802 0.717 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 1.044 0.256 0.574 0.00 0.00 +0.084 C ATOM 7 C LIG 1 2.113 -0.728 1.084 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -1.815 -1.958 0.863 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.905 -2.156 0.528 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.876 -2.814 0.132 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.928 1.603 0.489 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.120 1.967 -0.123 0.00 0.00 -0.279 N ATOM 13 C LIG 1 -4.171 1.093 -0.657 0.00 0.00 +0.181 C ATOM 14 C LIG 1 -5.330 2.057 -0.966 0.00 0.00 +0.058 C ATOM 15 C LIG 1 -4.610 3.365 -1.317 0.00 0.00 +0.073 C ATOM 16 C LIG 1 -3.447 3.373 -0.312 0.00 0.00 +0.128 C ATOM 17 O LIG 1 -1.150 2.466 0.899 0.00 0.00 -0.268 OA BRANCH 15 18 ATOM 18 N LIG 1 -5.469 4.544 -1.410 0.00 0.00 -0.315 NA ATOM 19 H LIG 1 -6.232 4.364 -2.063 0.00 0.00 +0.122 HD ATOM 20 C LIG 1 -6.012 5.036 -0.154 0.00 0.00 +0.101 C ENDBRANCH 15 18 BRANCH 13 21 ATOM 21 C LIG 1 -3.753 0.369 -1.879 0.00 0.00 +0.085 C ATOM 22 N LIG 1 -3.447 -0.197 -2.847 0.00 0.00 -0.195 NA ENDBRANCH 13 21 ENDBRANCH 4 11 BRANCH 6 23 ATOM 23 C LIG 1 1.227 0.751 -0.858 0.00 0.00 -0.037 A ATOM 24 C LIG 1 1.513 2.117 -1.059 0.00 0.00 +0.007 A ATOM 25 C LIG 1 1.710 2.631 -2.341 0.00 0.00 +0.038 A ATOM 26 C LIG 1 1.625 1.785 -3.437 0.00 0.00 +0.123 A ATOM 27 F LIG 1 1.815 2.276 -4.668 0.00 0.00 -0.205 F ATOM 28 C LIG 1 1.348 0.435 -3.272 0.00 0.00 +0.038 A ATOM 29 C LIG 1 1.153 -0.083 -1.989 0.00 0.00 +0.007 A ENDBRANCH 6 23 BRANCH 8 30 ATOM 30 C LIG 1 -2.612 -3.097 1.307 0.00 0.00 +0.114 C ATOM 31 C LIG 1 -2.041 -3.874 2.503 0.00 0.00 +0.055 C ATOM 32 C LIG 1 -2.527 -5.317 2.496 0.00 0.00 +0.162 C ATOM 33 O LIG 1 -3.882 -5.358 2.067 0.00 0.00 -0.380 OA ATOM 34 C LIG 1 -4.043 -5.069 0.678 0.00 0.00 +0.162 C ATOM 35 C LIG 1 -3.095 -3.988 0.164 0.00 0.00 +0.055 C ENDBRANCH 8 30 BRANCH 7 36 ATOM 36 N LIG 1 3.490 -0.307 0.814 0.00 0.00 -0.299 N ATOM 37 H LIG 1 3.970 -0.799 0.069 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 4.047 0.790 1.422 0.00 0.00 +0.245 C ATOM 39 O LIG 1 3.442 1.478 2.235 0.00 0.00 -0.270 OA BRANCH 38 40 ATOM 40 C LIG 1 5.435 1.146 1.019 0.00 0.00 +0.037 A ATOM 41 C LIG 1 5.836 2.484 1.139 0.00 0.00 +0.025 A ATOM 42 C LIG 1 7.131 2.882 0.770 0.00 0.00 +0.056 A ATOM 43 C LIG 1 8.029 1.911 0.300 0.00 0.00 +0.012 A ATOM 44 C LIG 1 7.639 0.575 0.193 0.00 0.00 +0.001 A ATOM 45 C LIG 1 6.346 0.190 0.554 0.00 0.00 +0.013 A BRANCH 42 46 ATOM 46 C LIG 1 7.558 4.322 0.916 0.00 0.00 +0.417 C ATOM 47 F LIG 1 8.576 4.665 0.078 0.00 0.00 -0.166 F ATOM 48 F LIG 1 6.554 5.204 0.658 0.00 0.00 -0.166 F ATOM 49 F LIG 1 7.997 4.606 2.173 0.00 0.00 -0.166 F ENDBRANCH 42 46 ENDBRANCH 38 40 ENDBRANCH 7 36 BRANCH 1 51 ATOM 50 C LIG 1 0.343 -4.151 -1.421 0.00 0.00 +0.025 C ATOM 51 C LIG 1 0.467 -4.066 0.095 0.00 0.00 +0.112 C ENDBRANCH 1 51 TORSDOF 9