REMARK Name = BDB010994 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.916 -0.295 0.010 0.00 0.00 -0.267 N ATOM 2 C LIG 1 0.248 -0.159 -0.754 0.00 0.00 +0.266 A ATOM 3 O LIG 1 0.355 -0.390 -1.958 0.00 0.00 -0.267 OA ATOM 4 C LIG 1 1.442 0.370 -0.056 0.00 0.00 +0.066 A ATOM 5 C LIG 1 1.320 0.742 1.284 0.00 0.00 +0.089 A ATOM 6 C LIG 1 2.438 1.256 1.955 0.00 0.00 +0.081 A ATOM 7 C LIG 1 3.659 1.386 1.264 0.00 0.00 +0.019 A ATOM 8 C LIG 1 3.783 1.008 -0.081 0.00 0.00 -0.032 A ATOM 9 N LIG 1 0.108 0.601 1.965 0.00 0.00 -0.236 NA ATOM 10 C LIG 1 2.659 0.502 -0.739 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -0.904 0.107 1.330 0.00 0.00 +0.207 A ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 -4.613 -0.917 -0.644 0.00 0.00 -0.032 A ATOM 13 C LIG 1 -3.395 -0.421 -0.112 0.00 0.00 +0.031 A ATOM 14 C LIG 1 -2.125 -0.825 -0.570 0.00 0.00 +0.051 A ATOM 15 C LIG 1 -2.087 -1.766 -1.605 0.00 0.00 +0.026 A ATOM 16 C LIG 1 -3.261 -2.286 -2.150 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -4.501 -1.868 -1.672 0.00 0.00 +0.005 A BRANCH 12 21 ATOM 18 C LIG 1 -8.492 -1.986 1.843 0.00 0.00 +0.007 C ATOM 19 C LIG 1 -7.785 -0.882 1.083 0.00 0.00 -0.012 C ATOM 20 C LIG 1 -6.297 -0.651 1.429 0.00 0.00 +0.022 C ATOM 21 C LIG 1 -6.024 -0.382 -0.098 0.00 0.00 +0.056 C ATOM 22 C LIG 1 -7.325 -1.220 -0.355 0.00 0.00 +0.022 C BRANCH 21 23 ATOM 23 C LIG 1 -6.202 1.148 -0.501 0.00 0.00 +0.148 A ATOM 24 N LIG 1 -6.194 1.693 -1.755 0.00 0.00 -0.259 N ATOM 25 C LIG 1 -6.375 3.031 -1.588 0.00 0.00 +0.229 A ATOM 26 N LIG 1 -6.467 3.302 -0.308 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 -6.351 2.118 0.378 0.00 0.00 -0.134 NA BRANCH 24 28 ATOM 28 C LIG 1 -5.961 1.033 -3.013 0.00 0.00 +0.450 C ATOM 29 F LIG 1 -6.327 1.821 -4.060 0.00 0.00 -0.185 F ATOM 30 F LIG 1 -6.694 -0.105 -3.121 0.00 0.00 -0.185 F ENDBRANCH 24 28 ENDBRANCH 21 23 ENDBRANCH 12 21 ENDBRANCH 1 14 BRANCH 6 31 ATOM 31 C LIG 1 2.340 1.660 3.404 0.00 0.00 +0.419 C ATOM 32 F LIG 1 3.518 2.150 3.897 0.00 0.00 -0.166 F ATOM 33 F LIG 1 1.428 2.647 3.630 0.00 0.00 -0.166 F ATOM 34 F LIG 1 2.012 0.630 4.233 0.00 0.00 -0.166 F ENDBRANCH 6 31 BRANCH 8 35 ATOM 35 C LIG 1 5.104 1.163 -0.808 0.00 0.00 +0.119 C BRANCH 35 36 ATOM 36 N LIG 1 6.214 0.474 -0.130 0.00 0.00 -0.298 NA ATOM 37 C LIG 1 7.502 0.926 -0.681 0.00 0.00 +0.088 C ATOM 38 C LIG 1 8.700 0.300 0.055 0.00 0.00 +0.000 C ATOM 39 C LIG 1 8.829 0.839 1.483 0.00 0.00 +0.009 C ATOM 40 C LIG 1 8.591 -1.230 0.035 0.00 0.00 +0.006 C ATOM 41 C LIG 1 7.218 -1.706 0.501 0.00 0.00 +0.016 C ATOM 42 C LIG 1 6.091 -0.990 -0.246 0.00 0.00 +0.085 C ENDBRANCH 35 36 ENDBRANCH 8 35 TORSDOF 7