REMARK Name = BDB037803 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.383 -2.017 0.450 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.621 -1.034 0.450 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.399 0.285 0.089 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.660 0.937 0.110 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.603 0.073 0.516 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.956 0.809 -0.268 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.978 -0.055 0.511 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -1.959 -1.093 0.773 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.714 -1.563 0.288 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.660 -2.328 0.061 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.938 2.348 -0.249 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.250 2.751 -0.493 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -3.547 4.098 -0.908 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -5.037 4.253 -1.013 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -5.655 2.941 -0.612 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -4.258 5.077 -0.024 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -4.480 1.927 -0.527 0.00 0.00 +0.180 C ATOM 18 O LIG 1 -1.015 3.159 -0.351 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 -4.508 1.023 -1.698 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -4.552 0.315 -2.618 0.00 0.00 -0.195 NA ENDBRANCH 17 19 ENDBRANCH 4 11 BRANCH 8 21 ATOM 21 C LIG 1 -2.757 -2.080 1.495 0.00 0.00 +0.114 C ATOM 22 C LIG 1 -2.126 -2.572 2.804 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -2.980 -3.660 3.431 0.00 0.00 +0.162 C ATOM 24 O LIG 1 -3.258 -4.683 2.477 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 -4.076 -4.212 1.409 0.00 0.00 +0.162 C ATOM 26 C LIG 1 -3.330 -3.173 0.590 0.00 0.00 +0.055 C ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 3.387 0.228 0.214 0.00 0.00 -0.299 N ATOM 28 H LIG 1 3.907 -0.554 -0.181 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 4.035 1.291 0.787 0.00 0.00 +0.245 C ATOM 30 O LIG 1 3.475 2.147 1.458 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 5.511 1.313 0.646 0.00 0.00 +0.051 A ATOM 32 C LIG 1 6.181 1.172 -0.583 0.00 0.00 +0.067 A ATOM 33 C LIG 1 7.591 1.181 -0.585 0.00 0.00 +0.016 A ATOM 34 C LIG 1 8.308 1.349 0.601 0.00 0.00 +0.039 A ATOM 35 C LIG 1 7.623 1.515 1.797 0.00 0.00 +0.124 A ATOM 36 F LIG 1 8.312 1.685 2.933 0.00 0.00 -0.205 F ATOM 37 C LIG 1 6.236 1.503 1.832 0.00 0.00 +0.052 A BRANCH 32 38 ATOM 38 C LIG 1 5.437 1.042 -1.886 0.00 0.00 +0.418 C ATOM 39 F LIG 1 6.251 1.139 -2.977 0.00 0.00 -0.166 F ATOM 40 F LIG 1 4.813 -0.161 -2.010 0.00 0.00 -0.166 F ATOM 41 F LIG 1 4.488 1.997 -2.059 0.00 0.00 -0.166 F ENDBRANCH 32 38 ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 6 42 ATOM 42 C LIG 1 1.295 0.905 -1.747 0.00 0.00 -0.001 C ATOM 43 C LIG 1 1.120 -0.240 -2.716 0.00 0.00 +0.004 C ATOM 44 C LIG 1 0.263 0.987 -2.850 0.00 0.00 +0.004 C ENDBRANCH 6 42 BRANCH 1 46 ATOM 45 C LIG 1 0.035 -3.841 -1.190 0.00 0.00 +0.025 C ATOM 46 C LIG 1 0.185 -3.453 0.275 0.00 0.00 +0.112 C ENDBRANCH 1 46 TORSDOF 8