REMARK Name = BDB022666 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.729 -2.024 -0.862 0.00 0.00 -0.028 A ATOM 2 C LIG 1 0.525 -1.391 -0.769 0.00 0.00 +0.031 A ATOM 3 C LIG 1 1.614 -1.858 -1.507 0.00 0.00 +0.069 A ATOM 4 C LIG 1 1.429 -2.967 -2.342 0.00 0.00 +0.145 A ATOM 5 F LIG 1 2.466 -3.430 -3.060 0.00 0.00 -0.204 F ATOM 6 C LIG 1 0.198 -3.603 -2.452 0.00 0.00 +0.040 A ATOM 7 C LIG 1 -0.883 -3.130 -1.712 0.00 0.00 +0.008 A ENDROOT BRANCH 3 8 ATOM 8 N LIG 1 2.909 -1.292 -1.472 0.00 0.00 -0.283 N ATOM 9 H LIG 1 3.582 -1.758 -2.073 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 3.331 -0.193 -0.747 0.00 0.00 +0.222 C ATOM 11 O LIG 1 2.625 0.509 -0.031 0.00 0.00 -0.275 OA BRANCH 10 12 ATOM 12 C LIG 1 4.804 0.110 -0.954 0.00 0.00 +0.094 C ATOM 13 C LIG 1 5.699 -1.015 -0.450 0.00 0.00 +0.120 C ATOM 14 N LIG 1 6.960 -0.369 -0.135 0.00 0.00 -0.297 N ATOM 15 C LIG 1 8.052 -1.116 0.236 0.00 0.00 +0.239 C ATOM 16 O LIG 1 8.033 -2.341 0.320 0.00 0.00 -0.271 OA ATOM 17 C LIG 1 6.813 1.078 -0.082 0.00 0.00 +0.109 C ATOM 18 C LIG 1 5.310 1.309 -0.146 0.00 0.00 +0.033 C BRANCH 15 19 ATOM 19 C LIG 1 9.289 -0.383 0.584 0.00 0.00 +0.064 C ATOM 20 C LIG 1 9.941 0.370 -0.318 0.00 0.00 -0.007 C BRANCH 20 21 ATOM 21 C LIG 1 11.232 1.111 -0.093 0.00 0.00 +0.111 C BRANCH 21 22 ATOM 22 N LIG 1 11.619 1.271 1.315 0.00 0.00 -0.305 NA ATOM 23 C LIG 1 13.053 1.554 1.417 0.00 0.00 +0.104 C ATOM 24 C LIG 1 10.861 2.349 1.957 0.00 0.00 +0.104 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 15 19 ENDBRANCH 10 12 ENDBRANCH 3 8 BRANCH 1 25 ATOM 25 C LIG 1 -1.907 -1.505 -0.070 0.00 0.00 +0.139 C BRANCH 25 26 ATOM 26 N LIG 1 -2.849 -0.879 -0.968 0.00 0.00 -0.309 N ATOM 27 H LIG 1 -2.434 -0.320 -1.714 0.00 0.00 +0.149 HD BRANCH 26 31 ATOM 28 C LIG 1 -6.175 2.092 -1.870 0.00 0.00 +0.019 A ATOM 29 C LIG 1 -5.866 1.155 -0.904 0.00 0.00 +0.166 A ATOM 30 N LIG 1 -4.675 0.612 -1.284 0.00 0.00 -0.183 N ATOM 31 C LIG 1 -4.054 -0.380 -0.516 0.00 0.00 +0.221 A ATOM 32 N LIG 1 -4.646 -0.770 0.576 0.00 0.00 -0.181 NA ATOM 33 C LIG 1 -5.853 -0.199 0.927 0.00 0.00 +0.220 A ATOM 34 N LIG 1 -4.155 1.126 -2.422 0.00 0.00 -0.170 NA ATOM 35 N LIG 1 -6.467 0.726 0.234 0.00 0.00 -0.195 NA ATOM 36 C LIG 1 -5.082 2.022 -2.778 0.00 0.00 +0.141 A BRANCH 28 38 ATOM 37 C LIG 1 -8.287 2.599 -3.113 0.00 0.00 +0.012 C ATOM 38 C LIG 1 -7.387 2.971 -1.933 0.00 0.00 +0.018 C ATOM 39 C LIG 1 -7.013 4.453 -1.991 0.00 0.00 +0.012 C ENDBRANCH 28 38 BRANCH 33 40 ATOM 40 N LIG 1 -6.386 -0.689 2.084 0.00 0.00 -0.310 N ATOM 41 H LIG 1 -5.929 -1.545 2.374 0.00 0.00 +0.149 HD BRANCH 40 42 ATOM 42 C LIG 1 -7.793 -0.556 2.431 0.00 0.00 +0.077 C ATOM 43 C LIG 1 -7.981 -0.804 3.933 0.00 0.00 +0.050 C ATOM 44 C LIG 1 -8.437 -2.230 4.191 0.00 0.00 +0.161 C ATOM 45 O LIG 1 -9.681 -2.532 3.560 0.00 0.00 -0.380 OA ATOM 46 C LIG 1 -9.916 -1.868 2.319 0.00 0.00 +0.161 C ATOM 47 C LIG 1 -8.634 -1.518 1.585 0.00 0.00 +0.050 C ENDBRANCH 40 42 ENDBRANCH 33 40 ENDBRANCH 26 31 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 11