REMARK Name = BDB020829 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.068 -0.136 0.478 0.00 0.00 +0.041 A ATOM 2 C LIG 1 0.884 1.012 0.264 0.00 0.00 +0.172 A ATOM 3 N LIG 1 2.240 0.811 0.167 0.00 0.00 -0.253 N ATOM 4 C LIG 1 2.785 2.054 0.032 0.00 0.00 +0.232 A ATOM 5 N LIG 1 1.833 2.957 -0.009 0.00 0.00 -0.137 NA ATOM 6 C LIG 1 2.835 -0.450 0.248 0.00 0.00 +0.203 A ATOM 7 N LIG 1 2.095 -1.500 0.477 0.00 0.00 -0.223 NA ATOM 8 N LIG 1 0.630 2.299 0.136 0.00 0.00 -0.129 NA ATOM 9 C LIG 1 0.731 -1.311 0.589 0.00 0.00 +0.126 A ENDROOT BRANCH 1 15 ATOM 10 O LIG 1 -5.920 1.528 1.703 0.00 0.00 -0.275 OA ATOM 11 C LIG 1 -5.513 0.726 0.859 0.00 0.00 +0.219 C ATOM 12 N LIG 1 -4.210 0.238 0.886 0.00 0.00 -0.297 N ATOM 13 C LIG 1 -3.361 0.611 2.019 0.00 0.00 +0.113 C ATOM 14 C LIG 1 -1.943 0.962 1.567 0.00 0.00 +0.054 C ATOM 15 C LIG 1 -1.389 -0.079 0.624 0.00 0.00 -0.036 C ATOM 16 C LIG 1 -2.228 -0.895 -0.043 0.00 0.00 -0.004 C ATOM 17 C LIG 1 -3.725 -0.858 0.051 0.00 0.00 +0.135 C BRANCH 11 18 ATOM 18 C LIG 1 -6.455 0.228 -0.242 0.00 0.00 +0.079 C ATOM 19 C LIG 1 -6.911 -1.214 0.035 0.00 0.00 +0.041 C ATOM 20 C LIG 1 -8.375 -1.441 -0.322 0.00 0.00 +0.160 C ATOM 21 O LIG 1 -8.665 -0.783 -1.549 0.00 0.00 -0.380 OA ATOM 22 C LIG 1 -8.645 0.641 -1.431 0.00 0.00 +0.160 C ATOM 23 C LIG 1 -7.675 1.151 -0.369 0.00 0.00 +0.041 C ENDBRANCH 11 18 ENDBRANCH 1 15 BRANCH 6 24 ATOM 24 N LIG 1 4.199 -0.603 0.119 0.00 0.00 -0.310 N ATOM 25 H LIG 1 4.421 -1.555 0.417 0.00 0.00 +0.149 HD BRANCH 24 26 ATOM 26 C LIG 1 4.819 -0.401 -1.190 0.00 0.00 +0.143 C BRANCH 26 27 ATOM 27 C LIG 1 6.290 -0.688 -1.106 0.00 0.00 +0.012 A ATOM 28 C LIG 1 7.172 0.107 -0.380 0.00 0.00 +0.005 A ATOM 29 C LIG 1 6.934 1.356 0.384 0.00 0.00 +0.080 C ATOM 30 C LIG 1 8.271 1.460 1.118 0.00 0.00 +0.234 C ATOM 31 O LIG 1 9.269 0.712 0.387 0.00 0.00 -0.491 OA ATOM 32 C LIG 1 8.532 -0.178 -0.350 0.00 0.00 +0.124 A ATOM 33 C LIG 1 9.078 -1.251 -1.026 0.00 0.00 +0.049 A ATOM 34 C LIG 1 8.211 -2.071 -1.747 0.00 0.00 +0.042 A ATOM 35 C LIG 1 6.840 -1.787 -1.781 0.00 0.00 +0.129 A ATOM 36 F LIG 1 6.040 -2.595 -2.492 0.00 0.00 -0.205 F ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 6 24 TORSDOF 5