REMARK Name = BDB020092 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.983 0.892 -0.093 0.00 0.00 -0.013 A ATOM 2 C LIG 1 0.351 0.471 -0.084 0.00 0.00 +0.021 A ATOM 3 C LIG 1 0.800 -0.423 0.895 0.00 0.00 +0.038 A ATOM 4 C LIG 1 -0.089 -0.884 1.876 0.00 0.00 +0.018 A ATOM 5 C LIG 1 -1.435 -0.488 1.874 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -1.864 0.415 0.888 0.00 0.00 +0.014 A ENDROOT BRANCH 1 10 ATOM 7 N LIG 1 -2.684 2.646 -2.722 0.00 0.00 -0.271 N ATOM 8 N LIG 1 -1.710 3.558 -2.564 0.00 0.00 -0.167 NA ATOM 9 C LIG 1 -0.947 3.069 -1.563 0.00 0.00 +0.173 A ATOM 10 C LIG 1 -1.454 1.813 -1.110 0.00 0.00 +0.032 A ATOM 11 C LIG 1 -2.574 1.582 -1.879 0.00 0.00 +0.117 A BRANCH 9 12 ATOM 12 C LIG 1 0.264 3.795 -1.041 0.00 0.00 +0.437 C ATOM 13 F LIG 1 0.295 3.821 0.320 0.00 0.00 -0.164 F ATOM 14 F LIG 1 1.420 3.190 -1.438 0.00 0.00 -0.164 F ATOM 15 F LIG 1 0.346 5.089 -1.450 0.00 0.00 -0.164 F ENDBRANCH 9 12 BRANCH 7 17 ATOM 16 C LIG 1 -4.836 3.735 -3.224 0.00 0.00 +0.029 C ATOM 17 C LIG 1 -3.709 2.852 -3.728 0.00 0.00 +0.140 C ENDBRANCH 7 17 ENDBRANCH 1 10 BRANCH 3 18 ATOM 18 C LIG 1 2.217 -0.877 0.962 0.00 0.00 +0.245 C ATOM 19 N LIG 1 2.912 -0.901 -0.225 0.00 0.00 -0.304 N ATOM 20 H LIG 1 2.455 -0.691 -1.097 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 2.692 -1.224 2.038 0.00 0.00 -0.270 OA BRANCH 19 22 ATOM 22 C LIG 1 4.331 -1.189 -0.265 0.00 0.00 +0.107 C BRANCH 22 23 ATOM 23 C LIG 1 5.162 0.068 -0.053 0.00 0.00 -0.027 A ATOM 24 C LIG 1 6.249 0.038 0.841 0.00 0.00 +0.011 A ATOM 25 C LIG 1 7.048 1.172 1.049 0.00 0.00 -0.015 A ATOM 26 C LIG 1 8.179 1.147 2.030 0.00 0.00 +0.047 C ATOM 27 C LIG 1 6.733 2.347 0.365 0.00 0.00 +0.126 A ATOM 28 F LIG 1 7.467 3.452 0.562 0.00 0.00 -0.205 F ATOM 29 C LIG 1 5.666 2.400 -0.525 0.00 0.00 +0.039 A ATOM 30 C LIG 1 4.885 1.265 -0.737 0.00 0.00 +0.008 A ENDBRANCH 22 23 BRANCH 22 31 ATOM 31 C LIG 1 4.664 -1.804 -1.603 0.00 0.00 +0.014 C ATOM 32 C LIG 1 4.323 -3.249 -1.880 0.00 0.00 +0.006 C ATOM 33 C LIG 1 5.760 -2.836 -1.724 0.00 0.00 +0.006 C ENDBRANCH 22 31 ENDBRANCH 19 22 ENDBRANCH 3 18 BRANCH 5 34 ATOM 34 C LIG 1 -2.361 -0.988 2.965 0.00 0.00 +0.159 C BRANCH 34 35 ATOM 35 N LIG 1 -3.727 -1.170 2.515 0.00 0.00 -0.313 N ATOM 36 C LIG 1 -4.167 -2.161 1.619 0.00 0.00 +0.204 A ATOM 37 N LIG 1 -3.476 -3.011 0.947 0.00 0.00 -0.268 NA ATOM 38 H LIG 1 -2.485 -2.880 1.150 0.00 0.00 +0.190 HD ATOM 39 N LIG 1 -5.557 -1.993 1.604 0.00 0.00 -0.314 N ATOM 40 C LIG 1 -5.927 -0.906 2.372 0.00 0.00 +0.107 A ATOM 41 C LIG 1 -4.820 -0.422 2.952 0.00 0.00 +0.107 A BRANCH 39 42 ATOM 42 C LIG 1 -6.415 -2.581 0.589 0.00 0.00 +0.090 C ATOM 43 C LIG 1 -6.697 -4.060 0.566 0.00 0.00 +0.027 C ATOM 44 C LIG 1 -7.795 -3.098 0.906 0.00 0.00 +0.027 C ENDBRANCH 39 42 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 10