REMARK Name = BDB003780 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.772 -0.344 -0.261 0.00 0.00 +0.221 A ATOM 2 N LIG 1 -2.932 0.309 -0.111 0.00 0.00 -0.195 NA ATOM 3 C LIG 1 -4.036 -0.383 0.270 0.00 0.00 +0.163 A ATOM 4 N LIG 1 -5.266 0.320 0.389 0.00 0.00 -0.320 N ATOM 5 C LIG 1 -5.800 0.381 1.694 0.00 0.00 +0.056 A ATOM 6 C LIG 1 -6.248 -0.791 2.317 0.00 0.00 +0.063 A ATOM 7 C LIG 1 -6.245 -2.107 1.633 0.00 0.00 +0.261 A ATOM 8 N LIG 1 -5.137 -2.547 0.891 0.00 0.00 -0.307 N ATOM 9 C LIG 1 -5.124 -3.961 0.525 0.00 0.00 +0.152 C ATOM 10 O LIG 1 -7.215 -2.839 1.853 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -6.791 -0.750 3.615 0.00 0.00 +0.015 A ATOM 12 C LIG 1 -6.856 0.448 4.320 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -6.382 1.613 3.731 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -5.857 1.578 2.435 0.00 0.00 +0.026 A ATOM 15 C LIG 1 -3.999 -1.754 0.530 0.00 0.00 +0.106 A ATOM 16 C LIG 1 -2.755 -2.325 0.322 0.00 0.00 +0.144 A ATOM 17 N LIG 1 -1.649 -1.656 -0.061 0.00 0.00 -0.220 NA ENDROOT BRANCH 4 18 ATOM 18 C LIG 1 -5.382 1.518 -0.480 0.00 0.00 +0.089 C ATOM 19 C LIG 1 -5.102 1.198 -1.965 0.00 0.00 +0.025 C ATOM 20 C LIG 1 -5.866 2.264 -2.728 0.00 0.00 +0.002 C ATOM 21 C LIG 1 -7.186 2.321 -1.990 0.00 0.00 +0.002 C ATOM 22 C LIG 1 -6.830 2.077 -0.526 0.00 0.00 +0.025 C ENDBRANCH 4 18 BRANCH 1 23 ATOM 23 N LIG 1 -0.699 0.450 -0.651 0.00 0.00 -0.284 N ATOM 24 H LIG 1 -1.011 1.407 -0.727 0.00 0.00 +0.155 HD BRANCH 23 28 ATOM 25 C LIG 1 3.432 -0.163 -1.434 0.00 0.00 -0.022 A ATOM 26 C LIG 1 2.629 -1.261 -1.060 0.00 0.00 +0.061 A ATOM 27 C LIG 1 1.256 -1.053 -0.795 0.00 0.00 +0.036 A ATOM 28 C LIG 1 0.656 0.206 -0.898 0.00 0.00 +0.034 A ATOM 29 C LIG 1 1.468 1.277 -1.288 0.00 0.00 +0.023 A ATOM 30 C LIG 1 2.828 1.099 -1.554 0.00 0.00 +0.007 A BRANCH 26 31 ATOM 31 C LIG 1 3.192 -2.658 -0.934 0.00 0.00 +0.418 C ATOM 32 F LIG 1 2.264 -3.606 -0.620 0.00 0.00 -0.166 F ATOM 33 F LIG 1 4.151 -2.753 0.028 0.00 0.00 -0.166 F ATOM 34 F LIG 1 3.776 -3.090 -2.088 0.00 0.00 -0.166 F ENDBRANCH 26 31 BRANCH 25 35 ATOM 35 C LIG 1 4.915 -0.293 -1.750 0.00 0.00 +0.120 C BRANCH 35 39 ATOM 36 N LIG 1 8.213 0.134 0.747 0.00 0.00 -0.300 NA ATOM 37 C LIG 1 6.992 0.837 1.195 0.00 0.00 +0.100 C ATOM 38 C LIG 1 5.730 0.337 0.461 0.00 0.00 +0.100 C ATOM 39 N LIG 1 5.752 0.647 -0.988 0.00 0.00 -0.296 NA ATOM 40 C LIG 1 7.138 0.678 -1.499 0.00 0.00 +0.100 C ATOM 41 C LIG 1 8.153 -0.171 -0.698 0.00 0.00 +0.100 C BRANCH 36 43 ATOM 42 C LIG 1 10.664 0.016 1.121 0.00 0.00 +0.020 C ATOM 43 C LIG 1 9.411 0.885 1.138 0.00 0.00 +0.081 C ENDBRANCH 36 43 ENDBRANCH 35 39 ENDBRANCH 25 35 ENDBRANCH 23 28 ENDBRANCH 1 23 TORSDOF 7