REMARK Name = BDB006555 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.037 3.107 1.149 0.00 0.00 +0.046 C ATOM 2 C LIG 1 -0.422 2.106 0.233 0.00 0.00 -0.022 A ATOM 3 C LIG 1 -0.934 0.808 -0.078 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.043 0.202 -0.967 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -0.255 -1.100 -1.454 0.00 0.00 +0.027 A ATOM 6 C LIG 1 -1.398 -1.788 -1.037 0.00 0.00 +0.015 A ATOM 7 C LIG 1 -2.314 -1.198 -0.165 0.00 0.00 +0.037 A ATOM 8 N LIG 1 0.982 1.105 -1.194 0.00 0.00 -0.339 N ATOM 9 C LIG 1 -2.082 0.093 0.332 0.00 0.00 +0.023 A ATOM 10 C LIG 1 0.757 2.268 -0.482 0.00 0.00 +0.020 A ATOM 11 C LIG 1 1.685 3.436 -0.516 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -3.510 -1.989 0.234 0.00 0.00 +0.245 C ATOM 13 N LIG 1 -4.662 -1.274 0.491 0.00 0.00 -0.305 N ATOM 14 H LIG 1 -4.634 -0.265 0.435 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -3.443 -3.211 0.298 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 -5.867 -1.920 0.985 0.00 0.00 +0.104 C ATOM 17 C LIG 1 -5.778 -2.196 2.487 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 -7.128 -1.159 0.590 0.00 0.00 +0.019 A ATOM 19 C LIG 1 -7.441 0.174 0.962 0.00 0.00 +0.062 A ATOM 20 C LIG 1 -8.669 0.735 0.532 0.00 0.00 +0.013 A ATOM 21 C LIG 1 -9.568 0.017 -0.254 0.00 0.00 +0.003 A ATOM 22 C LIG 1 -9.261 -1.284 -0.622 0.00 0.00 +0.039 A ATOM 23 C LIG 1 -8.064 -1.855 -0.201 0.00 0.00 +0.129 A ATOM 24 F LIG 1 -7.823 -3.121 -0.570 0.00 0.00 -0.205 F BRANCH 19 25 ATOM 25 C LIG 1 -6.554 1.045 1.826 0.00 0.00 +0.418 C ATOM 26 F LIG 1 -6.894 2.367 1.783 0.00 0.00 -0.166 F ATOM 27 F LIG 1 -6.598 0.705 3.141 0.00 0.00 -0.166 F ATOM 28 F LIG 1 -5.242 1.013 1.461 0.00 0.00 -0.166 F ENDBRANCH 19 25 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 29 ATOM 29 C LIG 1 2.109 0.872 -2.099 0.00 0.00 +0.157 C BRANCH 29 30 ATOM 30 C LIG 1 3.401 0.579 -1.373 0.00 0.00 -0.028 A ATOM 31 C LIG 1 3.486 -0.429 -0.404 0.00 0.00 +0.006 A ATOM 32 C LIG 1 4.697 -0.702 0.239 0.00 0.00 +0.009 A ATOM 33 C LIG 1 5.859 0.015 -0.078 0.00 0.00 -0.017 A ATOM 34 C LIG 1 5.774 1.016 -1.056 0.00 0.00 +0.009 A ATOM 35 C LIG 1 4.564 1.291 -1.700 0.00 0.00 +0.006 A BRANCH 33 36 ATOM 36 C LIG 1 7.130 -0.264 0.610 0.00 0.00 -0.004 A ATOM 37 C LIG 1 8.266 -0.784 -0.041 0.00 0.00 +0.067 A ATOM 38 C LIG 1 9.479 -0.953 0.645 0.00 0.00 +0.015 A ATOM 39 C LIG 1 9.567 -0.637 2.000 0.00 0.00 +0.001 A ATOM 40 C LIG 1 8.449 -0.147 2.668 0.00 0.00 +0.001 A ATOM 41 C LIG 1 7.246 0.041 1.980 0.00 0.00 +0.009 A BRANCH 37 42 ATOM 42 C LIG 1 8.261 -1.168 -1.466 0.00 0.00 +0.337 C ATOM 43 O LIG 1 9.079 -0.822 -2.298 0.00 0.00 -0.245 OA BRANCH 42 44 ATOM 44 O LIG 1 7.281 -2.044 -1.742 0.00 0.00 -0.477 OA ATOM 45 H LIG 1 7.387 -2.239 -2.695 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 37 42 ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 8 29 TORSDOF 9