REMARK Name = BDB030596 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.165 0.589 1.295 0.00 0.00 +0.160 A ATOM 2 C LIG 1 0.081 0.090 1.677 0.00 0.00 +0.203 A ATOM 3 F LIG 1 0.308 -0.150 2.979 0.00 0.00 -0.198 F ATOM 4 C LIG 1 1.031 -0.166 0.692 0.00 0.00 +0.163 A ATOM 5 N LIG 1 0.726 0.071 -0.605 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 -0.495 0.554 -0.880 0.00 0.00 +0.225 A ATOM 7 N LIG 1 -1.465 0.815 0.007 0.00 0.00 -0.218 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 -2.160 0.755 2.286 0.00 0.00 -0.324 N ATOM 9 H LIG 1 -1.714 1.173 3.102 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 -3.381 1.480 1.894 0.00 0.00 +0.140 C BRANCH 10 14 ATOM 11 N LIG 1 -6.150 1.149 -0.668 0.00 0.00 -0.291 NA ATOM 12 C LIG 1 -4.862 0.457 -0.807 0.00 0.00 +0.119 C ATOM 13 C LIG 1 -4.466 -0.355 0.431 0.00 0.00 +0.162 C ATOM 14 C LIG 1 -4.569 0.494 1.715 0.00 0.00 +0.109 C ATOM 15 C LIG 1 -5.903 1.274 1.785 0.00 0.00 +0.054 C ATOM 16 C LIG 1 -6.842 1.001 0.606 0.00 0.00 +0.088 C BRANCH 13 17 ATOM 17 O LIG 1 -5.344 -1.502 0.543 0.00 0.00 -0.388 OA ATOM 18 H LIG 1 -5.307 -1.735 1.496 0.00 0.00 +0.210 HD ENDBRANCH 13 17 BRANCH 14 19 ATOM 19 O LIG 1 -4.538 -0.440 2.829 0.00 0.00 -0.384 OA ATOM 20 H LIG 1 -3.580 -0.591 2.989 0.00 0.00 +0.210 HD ENDBRANCH 14 19 BRANCH 11 21 ATOM 21 C LIG 1 -7.020 1.078 -1.855 0.00 0.00 +0.180 C BRANCH 21 25 ATOM 22 N LIG 1 -7.270 -1.395 -1.538 0.00 0.00 -0.328 N ATOM 23 H LIG 1 -6.603 -1.388 -0.766 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -7.708 -2.272 -1.775 0.00 0.00 +0.145 HD ATOM 25 C LIG 1 -7.668 -0.272 -2.191 0.00 0.00 +0.225 C ATOM 26 O LIG 1 -8.521 -0.366 -3.074 0.00 0.00 -0.275 OA ENDBRANCH 21 25 ENDBRANCH 11 21 ENDBRANCH 10 14 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 4 27 ATOM 27 N LIG 1 2.336 -0.631 0.983 0.00 0.00 -0.305 N BRANCH 27 28 ATOM 28 C LIG 1 2.827 -0.752 2.367 0.00 0.00 +0.075 C ATOM 29 C LIG 1 4.246 -0.396 2.730 0.00 0.00 +0.024 C ATOM 30 C LIG 1 3.120 0.465 3.206 0.00 0.00 +0.024 C ENDBRANCH 27 28 BRANCH 27 31 ATOM 31 C LIG 1 2.853 -1.614 0.016 0.00 0.00 +0.145 C BRANCH 31 32 ATOM 32 C LIG 1 4.164 -1.171 -0.586 0.00 0.00 +0.005 A ATOM 33 C LIG 1 5.319 -1.937 -0.415 0.00 0.00 +0.130 A ATOM 34 F LIG 1 5.275 -3.066 0.307 0.00 0.00 -0.205 F ATOM 35 C LIG 1 6.539 -1.565 -0.978 0.00 0.00 +0.066 A ATOM 36 C LIG 1 6.620 -0.397 -1.744 0.00 0.00 +0.068 A ATOM 37 C LIG 1 5.468 0.385 -1.927 0.00 0.00 +0.028 A ATOM 38 C LIG 1 4.250 -0.001 -1.352 0.00 0.00 +0.010 A BRANCH 36 39 ATOM 39 N LIG 1 7.845 0.005 -2.348 0.00 0.00 -0.240 N ATOM 40 N LIG 1 7.910 1.122 -3.121 0.00 0.00 -0.175 NA ATOM 41 C LIG 1 9.177 1.174 -3.536 0.00 0.00 +0.135 A ATOM 42 C LIG 1 9.951 0.117 -3.037 0.00 0.00 +0.041 A ATOM 43 C LIG 1 9.076 -0.619 -2.274 0.00 0.00 +0.114 A ENDBRANCH 36 39 ENDBRANCH 31 32 ENDBRANCH 27 31 ENDBRANCH 4 27 TORSDOF 12