REMARK Name = BDB060827 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.147 -2.098 -1.976 0.00 0.00 +0.047 C ATOM 2 C LIG 1 -2.774 -0.749 -1.820 0.00 0.00 -0.013 A ATOM 3 C LIG 1 -4.030 -0.523 -1.156 0.00 0.00 +0.087 A ATOM 4 C LIG 1 -4.413 0.813 -1.141 0.00 0.00 +0.078 A ATOM 5 C LIG 1 -5.622 1.181 -0.517 0.00 0.00 +0.140 A ATOM 6 N LIG 1 -6.367 0.176 0.009 0.00 0.00 -0.211 NA ATOM 7 C LIG 1 -5.917 -1.087 -0.033 0.00 0.00 +0.164 A ATOM 8 S LIG 1 -3.259 1.770 -1.984 0.00 0.00 -0.087 S ATOM 9 N LIG 1 -4.782 -1.502 -0.599 0.00 0.00 -0.226 NA ATOM 10 C LIG 1 -2.234 0.436 -2.296 0.00 0.00 +0.009 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -6.763 -2.116 0.576 0.00 0.00 +0.049 A ATOM 12 C LIG 1 -7.428 -1.974 1.809 0.00 0.00 +0.070 A ATOM 13 C LIG 1 -8.241 -3.027 2.271 0.00 0.00 +0.056 A ATOM 14 C LIG 1 -8.357 -4.186 1.524 0.00 0.00 +0.117 A ATOM 15 N LIG 1 -7.713 -4.361 0.366 0.00 0.00 -0.240 NA ATOM 16 C LIG 1 -6.941 -3.336 -0.077 0.00 0.00 +0.125 A BRANCH 12 17 ATOM 17 C LIG 1 -7.293 -0.739 2.663 0.00 0.00 +0.418 C ATOM 18 F LIG 1 -8.108 0.275 2.266 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -7.633 -0.974 3.967 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -6.029 -0.238 2.722 0.00 0.00 -0.166 F ENDBRANCH 12 17 BRANCH 14 21 ATOM 21 N LIG 1 -9.125 -5.251 1.980 0.00 0.00 -0.343 N ATOM 22 H LIG 1 -10.076 -4.974 2.193 0.00 0.00 +0.144 HD ATOM 23 H LIG 1 -9.094 -5.971 1.262 0.00 0.00 +0.144 HD ENDBRANCH 14 21 ENDBRANCH 7 11 BRANCH 5 24 ATOM 24 N LIG 1 -6.104 2.490 -0.462 0.00 0.00 -0.310 N ATOM 25 C LIG 1 -7.530 2.636 -0.125 0.00 0.00 +0.134 C ATOM 26 C LIG 1 -7.888 4.130 -0.090 0.00 0.00 +0.178 C ATOM 27 O LIG 1 -7.152 4.881 0.890 0.00 0.00 -0.377 OA ATOM 28 C LIG 1 -5.946 4.228 1.313 0.00 0.00 +0.178 C ATOM 29 C LIG 1 -5.219 3.486 0.178 0.00 0.00 +0.134 C ENDBRANCH 5 24 BRANCH 10 30 ATOM 30 C LIG 1 -0.940 0.653 -3.043 0.00 0.00 +0.127 C BRANCH 30 31 ATOM 31 N LIG 1 0.036 1.445 -2.278 0.00 0.00 -0.295 NA ATOM 32 C LIG 1 1.120 1.913 -3.174 0.00 0.00 +0.104 C ATOM 33 C LIG 1 2.460 2.169 -2.464 0.00 0.00 +0.123 C ATOM 34 N LIG 1 2.949 0.961 -1.798 0.00 0.00 -0.295 N ATOM 35 C LIG 1 4.316 0.818 -1.597 0.00 0.00 +0.249 C ATOM 36 O LIG 1 5.141 1.678 -1.897 0.00 0.00 -0.270 OA ATOM 37 C LIG 1 1.921 0.046 -1.289 0.00 0.00 +0.123 C ATOM 38 C LIG 1 0.565 0.749 -1.088 0.00 0.00 +0.104 C BRANCH 35 39 ATOM 39 C LIG 1 4.821 -0.411 -0.963 0.00 0.00 +0.072 A ATOM 40 C LIG 1 4.670 -1.648 -1.580 0.00 0.00 +0.135 A ATOM 41 F LIG 1 4.043 -1.762 -2.760 0.00 0.00 -0.205 F ATOM 42 C LIG 1 5.163 -2.799 -0.973 0.00 0.00 +0.039 A ATOM 43 C LIG 1 5.826 -2.708 0.254 0.00 0.00 +0.007 A ATOM 44 C LIG 1 6.020 -1.462 0.874 0.00 0.00 -0.041 A ATOM 45 C LIG 1 5.504 -0.312 0.256 0.00 0.00 +0.020 A BRANCH 44 46 ATOM 46 C LIG 1 6.719 -1.384 2.214 0.00 0.00 +0.093 C BRANCH 46 47 ATOM 47 C LIG 1 7.734 -0.253 2.319 0.00 0.00 +0.074 A ATOM 48 C LIG 1 9.073 -0.393 1.691 0.00 0.00 +0.011 A ATOM 49 C LIG 1 9.955 0.677 1.833 0.00 0.00 +0.050 A ATOM 50 C LIG 1 11.239 0.622 1.276 0.00 0.00 +0.014 A ATOM 51 C LIG 1 11.641 -0.512 0.572 0.00 0.00 +0.001 A ATOM 52 C LIG 1 10.763 -1.585 0.425 0.00 0.00 +0.001 A ATOM 53 C LIG 1 9.524 1.870 2.578 0.00 0.00 +0.272 A ATOM 54 O LIG 1 10.269 2.831 2.736 0.00 0.00 -0.266 OA ATOM 55 N LIG 1 8.248 1.837 3.085 0.00 0.00 -0.242 N ATOM 56 H LIG 1 7.929 2.659 3.590 0.00 0.00 +0.192 HD ATOM 57 C LIG 1 9.481 -1.529 0.982 0.00 0.00 +0.010 A ATOM 58 N LIG 1 7.364 0.811 2.971 0.00 0.00 -0.175 NA ENDBRANCH 46 47 ENDBRANCH 44 46 ENDBRANCH 35 39 ENDBRANCH 30 31 ENDBRANCH 10 30 TORSDOF 9