REMARK Name = BDB025206 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.349 -0.555 2.706 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.588 0.291 1.881 0.00 0.00 -0.234 N ATOM 3 C LIG 1 4.982 1.716 1.854 0.00 0.00 +0.082 C ATOM 4 C LIG 1 6.309 1.917 1.102 0.00 0.00 +0.028 C ATOM 5 C LIG 1 3.942 2.666 1.240 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.539 2.237 1.612 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.340 0.850 1.075 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.139 0.454 0.450 0.00 0.00 +0.096 A ATOM 9 N LIG 1 0.008 1.187 0.217 0.00 0.00 -0.214 NA ATOM 10 C LIG 1 -0.849 0.393 -0.384 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -0.283 -0.860 -0.575 0.00 0.00 -0.308 N ATOM 12 C LIG 1 0.991 -0.839 -0.031 0.00 0.00 +0.071 A ATOM 13 C LIG 1 2.009 -1.790 0.077 0.00 0.00 +0.030 A ATOM 14 C LIG 1 3.195 -1.393 0.709 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.373 -0.102 1.226 0.00 0.00 +0.045 A ATOM 16 O LIG 1 6.390 -0.205 3.259 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -0.869 -2.020 -1.243 0.00 0.00 +0.091 C ATOM 18 C LIG 1 -2.053 -2.629 -0.466 0.00 0.00 +0.040 C ATOM 19 C LIG 1 -2.998 -3.440 -1.364 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -2.253 -4.098 -2.527 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -1.593 -3.065 -3.442 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -1.191 -1.773 -2.724 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -3.759 -4.451 -0.538 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -4.907 -4.328 -0.147 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -3.033 -5.532 -0.200 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -3.645 -6.070 0.345 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 5.544 -2.626 3.799 0.00 0.00 +0.282 C ATOM 28 O LIG 1 4.805 -1.789 2.909 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 N LIG 1 -2.110 0.675 -0.783 0.00 0.00 -0.283 N ATOM 30 H LIG 1 -2.716 -0.050 -1.149 0.00 0.00 +0.155 HD BRANCH 29 31 ATOM 31 C LIG 1 -2.818 1.894 -0.676 0.00 0.00 +0.069 A ATOM 32 C LIG 1 -4.154 1.923 -1.114 0.00 0.00 +0.148 A ATOM 33 F LIG 1 -4.697 0.796 -1.606 0.00 0.00 -0.203 F ATOM 34 C LIG 1 -4.942 3.073 -1.060 0.00 0.00 +0.085 A ATOM 35 C LIG 1 -4.397 4.249 -0.559 0.00 0.00 +0.123 A ATOM 36 C LIG 1 -3.069 4.248 -0.123 0.00 0.00 +0.047 A ATOM 37 C LIG 1 -2.287 3.085 -0.181 0.00 0.00 +0.030 A BRANCH 35 38 ATOM 38 O LIG 1 -5.038 5.450 -0.443 0.00 0.00 -0.495 OA ATOM 39 C LIG 1 -6.397 5.496 -0.860 0.00 0.00 +0.277 C ENDBRANCH 35 38 ENDBRANCH 29 31 ENDBRANCH 10 29 TORSDOF 7