REMARK Name = BDB053996 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.561 -0.931 1.764 0.00 0.00 +0.240 C ATOM 2 N LIG 1 6.196 -2.220 1.351 0.00 0.00 -0.280 N ATOM 3 C LIG 1 6.351 -2.730 -0.032 0.00 0.00 +0.189 C ATOM 4 C LIG 1 5.384 -2.024 -0.979 0.00 0.00 +0.069 C ATOM 5 C LIG 1 3.987 -2.009 -0.379 0.00 0.00 -0.040 A ATOM 6 C LIG 1 3.772 -2.290 0.991 0.00 0.00 -0.023 A ATOM 7 C LIG 1 2.464 -2.265 1.497 0.00 0.00 +0.051 A ATOM 8 C LIG 1 1.377 -1.942 0.679 0.00 0.00 +0.121 A ATOM 9 C LIG 1 1.600 -1.644 -0.665 0.00 0.00 +0.046 A ATOM 10 C LIG 1 2.896 -1.676 -1.191 0.00 0.00 +0.007 A ATOM 11 C LIG 1 4.921 -2.666 1.918 0.00 0.00 +0.144 C ATOM 12 O LIG 1 6.185 -0.446 2.829 0.00 0.00 -0.271 OA ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 7.144 1.175 0.709 0.00 0.00 +0.005 C ATOM 14 C LIG 1 7.434 -0.125 0.876 0.00 0.00 +0.067 C BRANCH 13 17 ATOM 15 C LIG 1 8.440 4.285 -1.138 0.00 0.00 +0.035 C ATOM 16 C LIG 1 7.638 3.351 -0.289 0.00 0.00 -0.030 C ATOM 17 C LIG 1 7.936 2.055 -0.120 0.00 0.00 -0.004 C ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 3 18 ATOM 18 C LIG 1 7.785 -2.872 -0.529 0.00 0.00 +0.326 C ATOM 19 O LIG 1 8.119 -2.902 -1.703 0.00 0.00 -0.249 OA BRANCH 18 20 ATOM 20 O LIG 1 8.667 -3.065 0.486 0.00 0.00 -0.479 OA ATOM 21 H LIG 1 8.213 -3.059 1.358 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 3 18 BRANCH 8 22 ATOM 22 O LIG 1 0.169 -1.949 1.320 0.00 0.00 -0.492 OA BRANCH 22 23 ATOM 23 C LIG 1 -1.006 -1.616 0.576 0.00 0.00 +0.235 C BRANCH 23 24 ATOM 24 C LIG 1 -1.217 -0.104 0.534 0.00 0.00 +0.100 C BRANCH 24 25 ATOM 25 C LIG 1 -2.311 0.281 -0.390 0.00 0.00 +0.086 A ATOM 26 C LIG 1 -2.259 0.995 -1.563 0.00 0.00 +0.126 A ATOM 27 C LIG 1 -1.189 1.637 -2.344 0.00 0.00 +0.088 C ATOM 28 O LIG 1 -3.526 1.073 -2.058 0.00 0.00 -0.441 OA ATOM 29 C LIG 1 -4.329 0.397 -1.151 0.00 0.00 +0.223 A ATOM 30 N LIG 1 -3.611 -0.088 -0.143 0.00 0.00 -0.214 NA BRANCH 29 31 ATOM 31 C LIG 1 -5.755 0.276 -1.353 0.00 0.00 +0.008 C ATOM 32 C LIG 1 -6.454 -0.367 -0.389 0.00 0.00 -0.018 C ATOM 33 C LIG 1 -6.397 0.852 -2.594 0.00 0.00 +0.049 C BRANCH 32 34 ATOM 34 C LIG 1 -7.932 -0.637 -0.310 0.00 0.00 +0.028 C BRANCH 34 35 ATOM 35 C LIG 1 -8.574 -0.050 0.956 0.00 0.00 +0.007 C BRANCH 35 36 ATOM 36 C LIG 1 -8.526 1.488 1.068 0.00 0.00 -0.017 C ATOM 37 C LIG 1 -9.093 1.923 2.422 0.00 0.00 +0.007 C ATOM 38 C LIG 1 -9.299 2.178 -0.057 0.00 0.00 +0.007 C ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 29 31 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 8 22 TORSDOF 12