REMARK Name = BDB047421 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.073 -2.007 -1.680 0.00 0.00 +0.121 A ATOM 2 C LIG 1 1.465 -2.079 -1.740 0.00 0.00 +0.047 A ATOM 3 C LIG 1 2.189 -1.233 -2.585 0.00 0.00 +0.027 A ATOM 4 C LIG 1 1.530 -0.289 -3.375 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.134 -0.240 -3.338 0.00 0.00 +0.027 A ATOM 6 C LIG 1 -0.591 -1.088 -2.490 0.00 0.00 +0.047 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 2.279 0.577 -4.214 0.00 0.00 -0.264 N ATOM 8 C LIG 1 3.183 1.589 -3.632 0.00 0.00 +0.121 C ATOM 9 C LIG 1 4.431 1.780 -4.535 0.00 0.00 +0.106 C ATOM 10 N LIG 1 4.170 1.684 -5.979 0.00 0.00 -0.306 NA ATOM 11 H LIG 1 4.722 2.374 -6.487 0.00 0.00 +0.122 HD ATOM 12 C LIG 1 2.742 1.836 -6.299 0.00 0.00 +0.178 C ATOM 13 C LIG 1 1.881 0.803 -5.547 0.00 0.00 +0.234 C ATOM 14 O LIG 1 0.924 0.264 -6.104 0.00 0.00 -0.274 OA BRANCH 8 15 ATOM 15 C LIG 1 3.610 1.446 -2.157 0.00 0.00 +0.184 C BRANCH 15 16 ATOM 16 O LIG 1 4.303 2.633 -1.744 0.00 0.00 -0.373 OA BRANCH 16 17 ATOM 17 C LIG 1 4.749 2.566 -0.387 0.00 0.00 +0.195 C BRANCH 17 18 ATOM 18 C LIG 1 3.620 2.809 0.585 0.00 0.00 -0.019 A ATOM 19 C LIG 1 3.382 1.916 1.640 0.00 0.00 +0.047 A ATOM 20 C LIG 1 2.334 2.155 2.527 0.00 0.00 +0.159 A ATOM 21 F LIG 1 2.109 1.291 3.527 0.00 0.00 -0.202 F ATOM 22 C LIG 1 1.528 3.278 2.382 0.00 0.00 +0.158 A ATOM 23 F LIG 1 0.521 3.503 3.238 0.00 0.00 -0.202 F ATOM 24 C LIG 1 1.754 4.178 1.346 0.00 0.00 +0.041 A ATOM 25 C LIG 1 2.800 3.945 0.450 0.00 0.00 +0.009 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 8 15 ENDBRANCH 4 7 BRANCH 1 26 ATOM 26 O LIG 1 -0.499 -2.881 -0.802 0.00 0.00 -0.492 OA BRANCH 26 27 ATOM 27 C LIG 1 -1.920 -2.916 -0.679 0.00 0.00 +0.231 C BRANCH 27 28 ATOM 28 C LIG 1 -2.430 -1.854 0.295 0.00 0.00 +0.069 C BRANCH 28 29 ATOM 29 C LIG 1 -1.902 -2.054 1.715 0.00 0.00 +0.163 C BRANCH 29 30 ATOM 30 O LIG 1 -2.289 -3.308 2.281 0.00 0.00 -0.375 OA BRANCH 30 31 ATOM 31 C LIG 1 -3.647 -3.364 2.731 0.00 0.00 +0.198 C BRANCH 31 33 ATOM 32 C LIG 1 -4.866 -1.577 4.086 0.00 0.00 +0.125 A ATOM 33 C LIG 1 -3.870 -2.568 3.996 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -3.065 -2.840 5.117 0.00 0.00 +0.009 A ATOM 35 C LIG 1 -3.238 -2.135 6.307 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -4.218 -1.151 6.390 0.00 0.00 +0.004 A ATOM 37 C LIG 1 -5.030 -0.873 5.285 0.00 0.00 +0.046 A BRANCH 32 39 ATOM 38 C LIG 1 -6.656 -0.405 3.027 0.00 0.00 +0.277 C ATOM 39 O LIG 1 -5.612 -1.367 2.954 0.00 0.00 -0.495 OA ENDBRANCH 32 39 ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 13