REMARK Name = BDB040250 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.894 -0.083 0.641 0.00 0.00 -0.030 A ATOM 2 C LIG 1 0.819 -0.894 0.231 0.00 0.00 +0.048 A ATOM 3 C LIG 1 -0.396 -0.341 -0.159 0.00 0.00 +0.130 A ATOM 4 N LIG 1 -0.590 0.994 -0.167 0.00 0.00 -0.217 NA ATOM 5 C LIG 1 0.421 1.802 0.198 0.00 0.00 +0.121 A ATOM 6 C LIG 1 1.653 1.299 0.605 0.00 0.00 +0.048 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -1.484 -1.135 -0.564 0.00 0.00 -0.248 N ATOM 8 C LIG 1 -1.527 -2.514 -0.704 0.00 0.00 +0.253 C ATOM 9 O LIG 1 -0.666 -3.359 -0.541 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -2.893 -2.845 -1.133 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -3.440 -4.086 -1.400 0.00 0.00 +0.013 A ATOM 12 C LIG 1 -4.776 -4.128 -1.797 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -5.526 -2.942 -1.918 0.00 0.00 +0.013 A ATOM 14 C LIG 1 -4.956 -1.684 -1.644 0.00 0.00 +0.060 A ATOM 15 C LIG 1 -3.622 -1.663 -1.248 0.00 0.00 -0.006 A ATOM 16 C LIG 1 -2.749 -0.500 -0.893 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 -5.749 -0.411 -1.772 0.00 0.00 +0.418 C ATOM 18 F LIG 1 -5.821 0.272 -0.597 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -5.198 0.450 -2.671 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -7.034 -0.604 -2.174 0.00 0.00 -0.166 F ENDBRANCH 14 17 ENDBRANCH 3 7 BRANCH 1 21 ATOM 21 C LIG 1 3.323 -0.728 1.086 0.00 0.00 +0.049 C ATOM 22 C LIG 1 3.237 -1.890 2.126 0.00 0.00 +0.174 C ATOM 23 O LIG 1 3.588 -0.994 3.207 0.00 0.00 -0.378 OA ATOM 24 C LIG 1 4.080 -0.018 2.253 0.00 0.00 +0.174 C BRANCH 21 25 ATOM 25 C LIG 1 4.121 -0.992 -0.203 0.00 0.00 +0.092 C BRANCH 25 28 ATOM 26 C LIG 1 4.773 -3.986 -0.800 0.00 0.00 +0.151 C ATOM 27 N LIG 1 5.692 -2.990 -0.317 0.00 0.00 -0.320 N ATOM 28 C LIG 1 5.436 -1.671 -0.043 0.00 0.00 +0.134 A ATOM 29 N LIG 1 6.559 -1.101 0.343 0.00 0.00 -0.135 NA ATOM 30 N LIG 1 7.547 -2.055 0.348 0.00 0.00 -0.138 NA ATOM 31 C LIG 1 7.012 -3.184 -0.051 0.00 0.00 +0.224 A ENDBRANCH 25 28 ENDBRANCH 21 25 ENDBRANCH 1 21 BRANCH 5 32 ATOM 32 N LIG 1 0.218 3.199 0.224 0.00 0.00 -0.326 N ATOM 33 H LIG 1 1.009 3.656 -0.221 0.00 0.00 +0.148 HD BRANCH 32 34 ATOM 34 C LIG 1 -1.031 3.782 -0.195 0.00 0.00 +0.078 C ATOM 35 C LIG 1 -1.190 5.289 0.187 0.00 0.00 +0.010 C ATOM 36 C LIG 1 -1.468 4.775 1.634 0.00 0.00 +0.010 C ATOM 37 C LIG 1 -2.582 5.647 -0.340 0.00 0.00 +0.006 C ATOM 38 C LIG 1 -3.353 4.410 0.145 0.00 0.00 +0.006 C ATOM 39 C LIG 1 -2.206 3.661 0.829 0.00 0.00 +0.010 C ENDBRANCH 32 34 ENDBRANCH 5 32 TORSDOF 7