REMARK Name = BDB051002 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.019 0.829 -0.220 0.00 0.00 -0.215 N ATOM 2 C LIG 1 1.052 0.075 0.268 0.00 0.00 +0.251 C ATOM 3 O LIG 1 1.052 -1.143 0.396 0.00 0.00 -0.272 OA ATOM 4 C LIG 1 2.193 1.033 0.635 0.00 0.00 +0.138 C ATOM 5 C LIG 1 3.496 0.746 -0.047 0.00 0.00 -0.012 A ATOM 6 C LIG 1 4.388 0.147 0.845 0.00 0.00 -0.041 A ATOM 7 C LIG 1 5.657 -0.240 0.441 0.00 0.00 +0.008 A ATOM 8 C LIG 1 6.080 -0.017 -0.885 0.00 0.00 -0.044 A ATOM 9 C LIG 1 5.155 0.598 -1.764 0.00 0.00 +0.004 A ATOM 10 C LIG 1 3.757 -0.043 2.191 0.00 0.00 +0.038 C ATOM 11 C LIG 1 3.869 0.977 -1.359 0.00 0.00 +0.007 A ATOM 12 C LIG 1 2.573 0.936 2.122 0.00 0.00 +0.045 C ATOM 13 N LIG 1 1.612 2.295 0.277 0.00 0.00 -0.281 N ATOM 14 H LIG 1 2.055 3.199 0.358 0.00 0.00 +0.152 HD ATOM 15 C LIG 1 0.331 2.153 -0.200 0.00 0.00 +0.310 C ATOM 16 O LIG 1 -0.370 3.086 -0.554 0.00 0.00 -0.252 OA ENDROOT BRANCH 8 17 ATOM 17 C LIG 1 7.476 -0.442 -1.306 0.00 0.00 +0.019 C ATOM 18 C LIG 1 8.274 0.362 -2.304 0.00 0.00 +0.009 C ATOM 19 C LIG 1 7.745 -0.991 -2.687 0.00 0.00 +0.009 C ENDBRANCH 8 17 BRANCH 1 20 ATOM 20 C LIG 1 -1.283 0.298 -0.555 0.00 0.00 +0.213 C BRANCH 20 22 ATOM 21 N LIG 1 -3.406 -0.372 0.610 0.00 0.00 -0.293 N ATOM 22 C LIG 1 -2.141 0.218 0.720 0.00 0.00 +0.234 C ATOM 23 O LIG 1 -1.724 0.682 1.785 0.00 0.00 -0.274 OA BRANCH 21 25 ATOM 24 C LIG 1 -4.565 0.920 2.438 0.00 0.00 +0.028 C ATOM 25 C LIG 1 -4.297 -0.438 1.782 0.00 0.00 +0.076 C BRANCH 25 26 ATOM 26 C LIG 1 -3.777 -1.442 2.781 0.00 0.00 +0.009 C ATOM 27 C LIG 1 -4.731 -2.202 3.671 0.00 0.00 +0.005 C ATOM 28 C LIG 1 -3.988 -2.923 2.581 0.00 0.00 +0.005 C ENDBRANCH 25 26 ENDBRANCH 21 25 BRANCH 21 29 ATOM 29 C LIG 1 -3.784 -1.196 -0.543 0.00 0.00 +0.143 C BRANCH 29 30 ATOM 30 C LIG 1 -4.152 -0.403 -1.776 0.00 0.00 -0.030 A ATOM 31 C LIG 1 -3.763 -0.867 -3.042 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -4.108 -0.161 -4.196 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -4.857 1.010 -4.099 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -5.266 1.471 -2.850 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -4.923 0.765 -1.696 0.00 0.00 +0.005 A ENDBRANCH 29 30 ENDBRANCH 21 29 ENDBRANCH 20 22 ENDBRANCH 1 20 TORSDOF 7