REMARK Name = BDB034561 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.212 -0.045 0.544 0.00 0.00 +0.079 C ATOM 2 N LIG 1 -3.506 -0.637 0.935 0.00 0.00 -0.307 N ATOM 3 C LIG 1 -4.289 0.338 1.707 0.00 0.00 +0.151 C ATOM 4 C LIG 1 -3.543 1.674 1.557 0.00 0.00 +0.193 C ATOM 5 C LIG 1 -2.099 1.215 1.415 0.00 0.00 +0.068 C ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 -4.106 -1.636 0.179 0.00 0.00 +0.143 A ATOM 7 N LIG 1 -3.578 -1.989 -0.964 0.00 0.00 -0.156 NA ATOM 8 N LIG 1 -4.188 -2.965 -1.689 0.00 0.00 -0.241 N ATOM 9 H LIG 1 -3.753 -3.210 -2.573 0.00 0.00 +0.192 HD ATOM 10 C LIG 1 -5.330 -3.635 -1.341 0.00 0.00 +0.277 A ATOM 11 O LIG 1 -5.825 -4.492 -2.063 0.00 0.00 -0.266 OA ATOM 12 C LIG 1 -5.915 -3.263 -0.049 0.00 0.00 +0.124 A ATOM 13 C LIG 1 -5.335 -2.306 0.686 0.00 0.00 +0.063 A BRANCH 12 14 ATOM 14 C LIG 1 -7.125 -4.014 0.335 0.00 0.00 +0.423 C ATOM 15 F LIG 1 -6.908 -5.348 0.454 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -8.156 -3.837 -0.529 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -7.593 -3.607 1.551 0.00 0.00 -0.166 F ENDBRANCH 12 14 ENDBRANCH 2 6 BRANCH 1 18 ATOM 18 C LIG 1 -1.054 -1.018 0.799 0.00 0.00 +0.032 C BRANCH 18 19 ATOM 19 C LIG 1 0.278 -0.481 0.271 0.00 0.00 +0.098 C BRANCH 19 21 ATOM 20 O LIG 1 1.270 -2.470 1.194 0.00 0.00 -0.276 OA ATOM 21 C LIG 1 1.438 -1.418 0.578 0.00 0.00 +0.216 C ATOM 22 N LIG 1 2.691 -1.011 0.145 0.00 0.00 -0.298 N ATOM 23 C LIG 1 2.951 0.223 -0.610 0.00 0.00 +0.126 C ATOM 24 C LIG 1 4.371 0.302 -1.200 0.00 0.00 +0.127 C ATOM 25 N LIG 1 5.367 0.052 -0.163 0.00 0.00 -0.297 N ATOM 26 C LIG 1 5.105 -1.002 0.823 0.00 0.00 +0.127 C ATOM 27 C LIG 1 3.862 -1.835 0.460 0.00 0.00 +0.126 C BRANCH 25 28 ATOM 28 C LIG 1 6.679 0.390 -0.417 0.00 0.00 +0.218 A ATOM 29 N LIG 1 6.972 1.070 -1.538 0.00 0.00 -0.222 NA ATOM 30 C LIG 1 8.259 1.410 -1.756 0.00 0.00 +0.128 A ATOM 31 C LIG 1 9.281 1.109 -0.892 0.00 0.00 +0.091 A ATOM 32 C LIG 1 8.898 0.409 0.223 0.00 0.00 +0.128 A ATOM 33 N LIG 1 7.623 0.049 0.477 0.00 0.00 -0.222 NA BRANCH 31 34 ATOM 34 C LIG 1 10.691 1.473 -1.164 0.00 0.00 +0.420 C ATOM 35 F LIG 1 10.816 2.620 -1.887 0.00 0.00 -0.166 F ATOM 36 F LIG 1 11.420 1.669 -0.031 0.00 0.00 -0.166 F ATOM 37 F LIG 1 11.349 0.514 -1.869 0.00 0.00 -0.166 F ENDBRANCH 31 34 ENDBRANCH 25 28 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 1 18 BRANCH 4 38 ATOM 38 O LIG 1 -3.904 2.358 0.350 0.00 0.00 -0.484 OA BRANCH 38 39 ATOM 39 C LIG 1 -5.029 3.118 0.349 0.00 0.00 +0.157 A ATOM 40 C LIG 1 -5.886 3.386 1.395 0.00 0.00 +0.159 A ATOM 41 N LIG 1 -6.992 4.156 1.292 0.00 0.00 -0.240 NA ATOM 42 C LIG 1 -7.230 4.676 0.077 0.00 0.00 +0.221 A ATOM 43 N LIG 1 -6.475 4.495 -1.014 0.00 0.00 -0.240 NA ATOM 44 C LIG 1 -5.386 3.713 -0.845 0.00 0.00 +0.159 A ENDBRANCH 38 39 ENDBRANCH 4 38 TORSDOF 9