REMARK Name = BDB064852 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.799 1.139 -0.018 0.00 0.00 +0.003 C ATOM 2 C LIG 1 0.541 0.373 -1.329 0.00 0.00 +0.007 C ATOM 3 C LIG 1 -0.922 -0.033 -1.476 0.00 0.00 +0.027 C ATOM 4 C LIG 1 -1.837 1.200 -1.564 0.00 0.00 +0.107 C ATOM 5 C LIG 1 -1.296 2.404 -0.771 0.00 0.00 +0.027 C ATOM 6 C LIG 1 -0.432 1.973 0.412 0.00 0.00 +0.007 C ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -3.212 0.874 -1.187 0.00 0.00 -0.267 N ATOM 8 N LIG 1 -3.488 0.472 0.073 0.00 0.00 -0.171 NA ATOM 9 C LIG 1 -4.817 0.285 0.093 0.00 0.00 +0.093 A ATOM 10 C LIG 1 -5.357 0.590 -1.192 0.00 0.00 +0.022 A ATOM 11 C LIG 1 -6.691 0.529 -1.575 0.00 0.00 +0.035 A ATOM 12 C LIG 1 -7.550 0.108 -0.524 0.00 0.00 +0.040 A ATOM 13 C LIG 1 -7.057 -0.227 0.819 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -5.658 -0.132 1.134 0.00 0.00 +0.038 A ATOM 15 C LIG 1 -4.313 0.960 -1.993 0.00 0.00 +0.117 A BRANCH 12 16 ATOM 16 N LIG 1 -8.936 0.010 -0.791 0.00 0.00 -0.280 N ATOM 17 H LIG 1 -9.549 -0.295 -0.047 0.00 0.00 +0.155 HD ATOM 18 C LIG 1 -9.640 0.284 -1.950 0.00 0.00 +0.267 C ATOM 19 O LIG 1 -9.205 0.674 -3.024 0.00 0.00 -0.268 OA BRANCH 18 20 ATOM 20 C LIG 1 -11.116 0.051 -1.784 0.00 0.00 +0.126 A ATOM 21 N LIG 1 -11.513 -0.362 -0.543 0.00 0.00 -0.238 NA ATOM 22 C LIG 1 -12.846 -0.585 -0.351 0.00 0.00 +0.144 A ATOM 23 C LIG 1 -13.778 -0.393 -1.373 0.00 0.00 +0.032 A ATOM 24 C LIG 1 -13.342 0.029 -2.629 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -11.987 0.256 -2.844 0.00 0.00 +0.033 A BRANCH 22 26 ATOM 26 C LIG 1 -13.336 -1.039 1.020 0.00 0.00 +0.434 C ATOM 27 F LIG 1 -14.061 -0.078 1.661 0.00 0.00 -0.164 F ATOM 28 F LIG 1 -12.329 -1.380 1.875 0.00 0.00 -0.164 F ATOM 29 F LIG 1 -14.150 -2.132 0.951 0.00 0.00 -0.164 F ENDBRANCH 22 26 ENDBRANCH 18 20 ENDBRANCH 12 16 BRANCH 13 30 ATOM 30 C LIG 1 -7.973 -0.694 1.978 0.00 0.00 +0.087 C ATOM 31 C LIG 1 -8.643 -2.044 1.685 0.00 0.00 +0.046 C ATOM 32 C LIG 1 -8.973 0.389 2.408 0.00 0.00 +0.046 C BRANCH 30 33 ATOM 33 O LIG 1 -7.175 -0.936 3.158 0.00 0.00 -0.384 OA ATOM 34 H LIG 1 -7.769 -1.235 3.868 0.00 0.00 +0.211 HD ENDBRANCH 30 33 ENDBRANCH 13 30 ENDBRANCH 4 7 BRANCH 1 35 ATOM 35 C LIG 1 2.057 2.046 -0.082 0.00 0.00 +0.087 C BRANCH 35 37 ATOM 36 C LIG 1 3.683 1.130 -1.675 0.00 0.00 +0.104 C ATOM 37 N LIG 1 3.380 1.439 -0.283 0.00 0.00 -0.305 NA BRANCH 37 38 ATOM 38 C LIG 1 3.656 0.328 0.636 0.00 0.00 +0.085 C BRANCH 38 39 ATOM 39 C LIG 1 5.153 0.023 0.761 0.00 0.00 +0.034 C BRANCH 39 40 ATOM 40 C LIG 1 5.399 -1.068 1.805 0.00 0.00 +0.103 C BRANCH 40 41 ATOM 41 N LIG 1 6.822 -1.396 1.903 0.00 0.00 -0.343 N ATOM 42 H LIG 1 7.191 -1.736 1.008 0.00 0.00 +0.146 HD BRANCH 41 43 ATOM 43 C LIG 1 7.697 -0.480 2.493 0.00 0.00 +0.040 A ATOM 44 C LIG 1 8.987 -0.298 2.010 0.00 0.00 +0.070 A ATOM 45 C LIG 1 9.643 -0.865 0.829 0.00 0.00 +0.256 C ATOM 46 N LIG 1 10.917 -0.374 0.802 0.00 0.00 -0.222 N ATOM 47 C LIG 1 11.128 0.516 1.820 0.00 0.00 +0.255 C ATOM 48 O LIG 1 12.126 1.160 2.079 0.00 0.00 -0.270 OA ATOM 49 O LIG 1 9.094 -1.591 0.021 0.00 0.00 -0.269 OA ATOM 50 C LIG 1 9.897 0.561 2.604 0.00 0.00 +0.051 A ATOM 51 C LIG 1 9.591 1.289 3.735 0.00 0.00 +0.014 A ATOM 52 C LIG 1 8.314 1.115 4.268 0.00 0.00 +0.003 A ATOM 53 C LIG 1 7.388 0.236 3.660 0.00 0.00 +0.024 A BRANCH 46 54 ATOM 54 C LIG 1 11.887 -0.610 -0.258 0.00 0.00 +0.171 C ATOM 55 C LIG 1 11.391 0.062 -1.540 0.00 0.00 +0.240 C ATOM 56 O LIG 1 10.934 1.203 -1.565 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 11.472 -0.676 -2.691 0.00 0.00 -0.255 N ATOM 58 H LIG 1 11.170 -0.195 -3.529 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 11.365 -2.038 -2.775 0.00 0.00 +0.219 C ATOM 60 O LIG 1 11.100 -2.579 -3.846 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 11.513 -2.821 -1.494 0.00 0.00 +0.098 C ATOM 62 C LIG 1 12.308 -2.068 -0.442 0.00 0.00 +0.041 C ENDBRANCH 46 54 ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 1 35 TORSDOF 14