REMARK Name = BDB031961 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.764 1.868 0.651 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.991 2.690 1.046 0.00 0.00 +0.069 C BRANCH 2 3 ATOM 3 C LIG 1 -2.505 2.384 2.458 0.00 0.00 +0.231 C BRANCH 3 4 ATOM 4 O LIG 1 -2.972 1.045 2.629 0.00 0.00 -0.492 OA BRANCH 4 8 ATOM 5 C LIG 1 -6.434 -0.147 0.631 0.00 0.00 -0.017 A ATOM 6 C LIG 1 -5.310 -0.975 0.718 0.00 0.00 +0.012 A ATOM 7 C LIG 1 -4.173 -0.543 1.404 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -4.137 0.723 1.988 0.00 0.00 +0.121 A ATOM 9 C LIG 1 -5.261 1.545 1.924 0.00 0.00 +0.046 A ATOM 10 C LIG 1 -6.401 1.115 1.239 0.00 0.00 +0.012 A BRANCH 5 12 ATOM 11 C LIG 1 -8.758 -1.005 0.534 0.00 0.00 -0.029 C ATOM 12 C LIG 1 -7.636 -0.598 -0.119 0.00 0.00 -0.007 C BRANCH 12 13 ATOM 13 C LIG 1 -7.617 -0.585 -1.604 0.00 0.00 -0.016 A ATOM 14 C LIG 1 -7.860 0.621 -2.285 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -7.833 0.626 -3.690 0.00 0.00 +0.020 A ATOM 16 C LIG 1 -7.561 -0.556 -4.370 0.00 0.00 +0.066 A ATOM 17 N LIG 1 -7.602 -0.223 -5.699 0.00 0.00 -0.277 N ATOM 18 H LIG 1 -7.452 -0.834 -6.493 0.00 0.00 +0.189 HD ATOM 19 N LIG 1 -7.878 1.073 -5.934 0.00 0.00 -0.181 NA ATOM 20 C LIG 1 -7.312 -1.769 -3.721 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -8.021 1.586 -4.709 0.00 0.00 +0.142 A ATOM 22 C LIG 1 -7.345 -1.758 -2.321 0.00 0.00 +0.010 A ENDBRANCH 12 13 BRANCH 11 23 ATOM 23 C LIG 1 -8.829 -1.025 2.016 0.00 0.00 +0.014 A ATOM 24 C LIG 1 -9.515 -0.024 2.718 0.00 0.00 +0.132 A ATOM 25 F LIG 1 -10.123 0.971 2.052 0.00 0.00 -0.205 F ATOM 26 C LIG 1 -9.575 -0.024 4.108 0.00 0.00 +0.059 A ATOM 27 C LIG 1 -8.940 -1.041 4.813 0.00 0.00 +0.044 A ATOM 28 CL LIG 1 -9.003 -1.054 6.532 0.00 0.00 -0.083 Cl ATOM 29 C LIG 1 -8.251 -2.050 4.139 0.00 0.00 +0.021 A ATOM 30 C LIG 1 -8.196 -2.042 2.742 0.00 0.00 +0.012 A ENDBRANCH 11 23 BRANCH 11 32 ATOM 31 C LIG 1 -10.259 -2.924 -0.163 0.00 0.00 +0.009 C ATOM 32 C LIG 1 -10.063 -1.413 -0.135 0.00 0.00 +0.033 C ENDBRANCH 11 32 ENDBRANCH 5 12 ENDBRANCH 4 8 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 33 ATOM 33 O LIG 1 -1.141 0.519 0.401 0.00 0.00 -0.378 OA BRANCH 33 34 ATOM 34 C LIG 1 -0.086 -0.303 -0.100 0.00 0.00 +0.175 C BRANCH 34 35 ATOM 35 C LIG 1 0.967 -0.628 0.977 0.00 0.00 +0.112 C BRANCH 35 36 ATOM 36 N LIG 1 1.871 -1.738 0.622 0.00 0.00 -0.297 NA ATOM 37 C LIG 1 2.729 -1.457 -0.545 0.00 0.00 +0.103 C ATOM 38 C LIG 1 3.839 -0.416 -0.305 0.00 0.00 +0.123 C ATOM 39 N LIG 1 4.623 -0.692 0.905 0.00 0.00 -0.295 N ATOM 40 C LIG 1 5.933 -0.262 1.108 0.00 0.00 +0.249 C ATOM 41 O LIG 1 6.543 -0.402 2.166 0.00 0.00 -0.270 OA ATOM 42 C LIG 1 3.853 -1.090 2.086 0.00 0.00 +0.123 C ATOM 43 C LIG 1 2.739 -2.105 1.764 0.00 0.00 +0.103 C BRANCH 40 44 ATOM 44 C LIG 1 6.678 0.334 -0.011 0.00 0.00 +0.072 A ATOM 45 C LIG 1 6.358 1.597 -0.494 0.00 0.00 +0.135 A ATOM 46 F LIG 1 5.336 2.294 0.023 0.00 0.00 -0.205 F ATOM 47 C LIG 1 7.088 2.149 -1.541 0.00 0.00 +0.039 A ATOM 48 C LIG 1 8.159 1.440 -2.092 0.00 0.00 +0.007 A ATOM 49 C LIG 1 8.523 0.182 -1.585 0.00 0.00 -0.041 A ATOM 50 C LIG 1 7.764 -0.372 -0.543 0.00 0.00 +0.020 A BRANCH 49 51 ATOM 51 C LIG 1 9.679 -0.597 -2.173 0.00 0.00 +0.093 C BRANCH 51 52 ATOM 52 C LIG 1 10.939 0.234 -2.377 0.00 0.00 +0.074 A ATOM 53 C LIG 1 11.799 0.583 -1.217 0.00 0.00 +0.011 A ATOM 54 C LIG 1 12.937 1.345 -1.477 0.00 0.00 +0.050 A ATOM 55 C LIG 1 13.799 1.720 -0.440 0.00 0.00 +0.014 A ATOM 56 C LIG 1 13.518 1.331 0.868 0.00 0.00 +0.001 A ATOM 57 C LIG 1 12.382 0.569 1.136 0.00 0.00 +0.001 A ATOM 58 C LIG 1 13.225 1.758 -2.860 0.00 0.00 +0.272 A ATOM 59 O LIG 1 14.217 2.421 -3.138 0.00 0.00 -0.266 OA ATOM 60 N LIG 1 12.319 1.358 -3.812 0.00 0.00 -0.242 N ATOM 61 H LIG 1 12.506 1.630 -4.772 0.00 0.00 +0.192 HD ATOM 62 C LIG 1 11.522 0.194 0.099 0.00 0.00 +0.010 A ATOM 63 N LIG 1 11.204 0.613 -3.594 0.00 0.00 -0.175 NA ENDBRANCH 51 52 ENDBRANCH 49 51 ENDBRANCH 40 44 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 15