REMARK Name = BDB051543 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.576 -2.232 3.446 0.00 0.00 +0.164 A ATOM 2 C LIG 1 -2.408 -1.210 2.510 0.00 0.00 +0.163 A ATOM 3 C LIG 1 -1.172 -1.010 1.898 0.00 0.00 +0.062 A ATOM 4 C LIG 1 -0.085 -1.870 2.179 0.00 0.00 +0.044 A ATOM 5 C LIG 1 -0.255 -2.906 3.109 0.00 0.00 +0.080 A ATOM 6 N LIG 1 0.729 -3.746 3.438 0.00 0.00 -0.235 NA ATOM 7 C LIG 1 1.912 -3.550 2.845 0.00 0.00 +0.223 A ATOM 8 N LIG 1 2.196 -2.606 1.945 0.00 0.00 -0.220 NA ATOM 9 C LIG 1 1.198 -1.772 1.602 0.00 0.00 +0.134 A ATOM 10 C LIG 1 -1.493 -3.071 3.723 0.00 0.00 +0.078 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -3.956 -3.227 5.115 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -3.818 -2.340 4.014 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 9 13 ATOM 13 N LIG 1 1.431 -0.777 0.613 0.00 0.00 -0.299 N ATOM 14 H LIG 1 0.737 -0.879 -0.119 0.00 0.00 +0.154 HD BRANCH 13 15 ATOM 15 C LIG 1 2.669 -0.336 0.097 0.00 0.00 +0.032 A ATOM 16 C LIG 1 3.839 -0.307 0.860 0.00 0.00 +0.024 A ATOM 17 C LIG 1 5.035 0.198 0.332 0.00 0.00 +0.012 A ATOM 18 C LIG 1 5.099 0.713 -0.972 0.00 0.00 +0.007 A ATOM 19 C LIG 1 3.914 0.720 -1.722 0.00 0.00 +0.012 A ATOM 20 C LIG 1 2.719 0.214 -1.190 0.00 0.00 +0.024 A BRANCH 18 21 ATOM 21 C LIG 1 6.388 1.232 -1.472 0.00 0.00 +0.109 A ATOM 22 S LIG 1 6.652 1.562 -3.144 0.00 0.00 -0.067 S ATOM 23 C LIG 1 8.264 2.055 -2.812 0.00 0.00 +0.040 A ATOM 24 C LIG 1 8.500 1.931 -1.444 0.00 0.00 +0.079 A ATOM 25 C LIG 1 9.767 2.283 -0.937 0.00 0.00 +0.041 A ATOM 26 C LIG 1 10.772 2.754 -1.801 0.00 0.00 +0.057 A ATOM 27 C LIG 1 10.504 2.856 -3.172 0.00 0.00 +0.013 A ATOM 28 C LIG 1 9.252 2.513 -3.697 0.00 0.00 +0.018 A ATOM 29 N LIG 1 7.434 1.461 -0.700 0.00 0.00 -0.239 NA BRANCH 26 30 ATOM 30 C LIG 1 12.133 3.106 -1.251 0.00 0.00 +0.417 C ATOM 31 F LIG 1 12.939 2.015 -1.132 0.00 0.00 -0.166 F ATOM 32 F LIG 1 12.814 3.989 -2.034 0.00 0.00 -0.166 F ATOM 33 F LIG 1 12.079 3.672 -0.014 0.00 0.00 -0.166 F ENDBRANCH 26 30 ENDBRANCH 18 21 ENDBRANCH 13 15 ENDBRANCH 9 13 BRANCH 2 34 ATOM 34 O LIG 1 -3.435 -0.335 2.270 0.00 0.00 -0.488 OA BRANCH 34 35 ATOM 35 C LIG 1 -3.986 -0.470 0.952 0.00 0.00 +0.230 C BRANCH 35 36 ATOM 36 C LIG 1 -5.233 -1.351 1.002 0.00 0.00 +0.056 C BRANCH 36 37 ATOM 37 C LIG 1 -5.910 -1.499 -0.363 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 N LIG 1 -6.322 -0.227 -0.969 0.00 0.00 -0.300 NA ATOM 39 C LIG 1 -7.428 0.429 -0.251 0.00 0.00 +0.100 C ATOM 40 C LIG 1 -7.801 1.814 -0.851 0.00 0.00 +0.099 C ATOM 41 N LIG 1 -7.549 2.000 -2.298 0.00 0.00 -0.303 NA ATOM 42 C LIG 1 -6.256 2.650 -2.524 0.00 0.00 +0.105 C ATOM 43 C LIG 1 -7.608 0.695 -2.978 0.00 0.00 +0.099 C ATOM 44 C LIG 1 -6.691 -0.412 -2.390 0.00 0.00 +0.100 C ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 10