REMARK Name = BDB023494 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.834 -1.766 -0.331 0.00 0.00 -0.008 A ATOM 2 C LIG 1 2.611 -0.731 0.601 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.314 -0.292 0.816 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.856 0.798 1.673 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.504 0.904 1.494 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -1.057 -0.115 0.589 0.00 0.00 +0.195 C ATOM 7 O LIG 1 1.582 1.470 2.379 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.210 -0.826 0.164 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.419 -1.826 -0.761 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.606 -2.350 -1.444 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.712 -2.301 -1.007 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.818 0.564 -0.562 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.129 1.211 -1.611 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -1.818 1.875 -2.631 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.208 1.914 -2.615 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.055 2.749 -3.857 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.914 1.298 -1.588 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.224 0.637 -0.567 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 4.264 -2.243 -0.605 0.00 0.00 +0.116 C ATOM 20 C LIG 1 4.391 -3.607 -1.295 0.00 0.00 +0.052 C BRANCH 19 25 ATOM 21 C LIG 1 7.083 1.588 -2.278 0.00 0.00 +0.172 C ATOM 22 N LIG 1 6.111 0.529 -2.163 0.00 0.00 -0.274 N ATOM 23 N LIG 1 5.286 0.270 -3.192 0.00 0.00 -0.180 NA ATOM 24 C LIG 1 4.544 -0.748 -2.752 0.00 0.00 +0.141 A ATOM 25 C LIG 1 4.877 -1.145 -1.431 0.00 0.00 +0.025 A ATOM 26 C LIG 1 5.908 -0.287 -1.091 0.00 0.00 +0.114 A ENDBRANCH 19 25 BRANCH 19 27 ATOM 27 O LIG 1 4.942 -2.384 0.652 0.00 0.00 -0.379 OA ATOM 28 H LIG 1 4.318 -2.799 1.270 0.00 0.00 +0.211 HD ENDBRANCH 19 27 ENDBRANCH 1 19 BRANCH 6 29 ATOM 29 O LIG 1 -1.866 -0.931 1.440 0.00 0.00 -0.347 OA BRANCH 29 30 ATOM 30 C LIG 1 -2.321 -2.176 0.920 0.00 0.00 +0.172 C BRANCH 30 31 ATOM 31 C LIG 1 -3.434 -2.750 1.789 0.00 0.00 +0.017 C ATOM 32 C LIG 1 -3.308 -2.611 3.299 0.00 0.00 +0.012 C ATOM 33 C LIG 1 -4.347 -1.810 2.562 0.00 0.00 +0.012 C BRANCH 31 34 ATOM 34 C LIG 1 -3.999 -4.033 1.208 0.00 0.00 +0.165 C BRANCH 34 35 ATOM 35 O LIG 1 -5.183 -4.457 1.869 0.00 0.00 -0.394 OA ATOM 36 H LIG 1 -4.941 -4.673 2.784 0.00 0.00 +0.209 HD ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 6 29 BRANCH 5 37 ATOM 37 C LIG 1 -1.331 1.823 2.263 0.00 0.00 +0.166 C BRANCH 37 38 ATOM 38 C LIG 1 -1.650 3.108 1.529 0.00 0.00 +0.059 A ATOM 39 N LIG 1 -2.959 3.380 1.289 0.00 0.00 -0.257 NA ATOM 40 C LIG 1 -3.248 4.507 0.594 0.00 0.00 +0.130 A ATOM 41 C LIG 1 -2.292 5.396 0.132 0.00 0.00 +0.070 A ATOM 42 C LIG 1 -0.955 5.117 0.404 0.00 0.00 +0.022 A ATOM 43 C LIG 1 -0.628 3.962 1.113 0.00 0.00 +0.026 A BRANCH 41 44 ATOM 44 C LIG 1 -2.676 6.563 -0.596 0.00 0.00 +0.101 C ATOM 45 N LIG 1 -2.986 7.514 -1.185 0.00 0.00 -0.191 NA ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 5 37 TORSDOF 12