REMARK Name = BDB038309 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.207 -0.033 -1.376 0.00 0.00 -0.003 A ATOM 2 C LIG 1 -4.578 -0.539 -0.118 0.00 0.00 +0.053 A ATOM 3 C LIG 1 -3.544 -1.139 0.622 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -2.261 -1.300 0.221 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -1.935 -0.832 -0.995 0.00 0.00 +0.074 A ATOM 6 C LIG 1 -2.873 -0.205 -1.812 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -0.543 -1.017 -1.403 0.00 0.00 +0.038 A ATOM 8 C LIG 1 0.512 -0.461 -0.665 0.00 0.00 +0.136 A ATOM 9 F LIG 1 0.256 0.290 0.417 0.00 0.00 -0.205 F ATOM 10 C LIG 1 1.850 -0.628 -1.037 0.00 0.00 +0.087 A ATOM 11 C LIG 1 2.166 -1.367 -2.175 0.00 0.00 +0.159 A ATOM 12 C LIG 1 1.120 -1.926 -2.918 0.00 0.00 +0.166 A ATOM 13 F LIG 1 1.386 -2.641 -4.021 0.00 0.00 -0.202 F ATOM 14 C LIG 1 -0.214 -1.759 -2.546 0.00 0.00 +0.055 A BRANCH 11 15 ATOM 15 O LIG 1 3.427 -1.597 -2.652 0.00 0.00 -0.480 OA BRANCH 15 16 ATOM 16 C LIG 1 4.516 -1.108 -1.884 0.00 0.00 +0.325 C BRANCH 16 17 ATOM 17 C LIG 1 5.868 -1.446 -2.530 0.00 0.00 +0.255 C ATOM 18 N LIG 1 6.930 -1.102 -1.705 0.00 0.00 -0.282 N ATOM 19 H LIG 1 6.704 -0.707 -0.790 0.00 0.00 +0.155 HD ATOM 20 O LIG 1 5.968 -1.950 -3.643 0.00 0.00 -0.272 OA BRANCH 18 21 ATOM 21 C LIG 1 8.308 -1.236 -1.972 0.00 0.00 +0.046 A ATOM 22 C LIG 1 9.216 -0.860 -0.994 0.00 0.00 +0.071 A ATOM 23 C LIG 1 8.985 -0.326 0.346 0.00 0.00 +0.256 C ATOM 24 N LIG 1 10.210 -0.149 0.923 0.00 0.00 -0.222 N ATOM 25 C LIG 1 11.219 -0.458 0.051 0.00 0.00 +0.255 C ATOM 26 O LIG 1 12.421 -0.371 0.214 0.00 0.00 -0.270 OA ATOM 27 O LIG 1 7.872 -0.094 0.787 0.00 0.00 -0.269 OA ATOM 28 C LIG 1 10.585 -0.943 -1.173 0.00 0.00 +0.051 A ATOM 29 C LIG 1 11.140 -1.413 -2.345 0.00 0.00 +0.014 A ATOM 30 C LIG 1 10.254 -1.807 -3.350 0.00 0.00 +0.003 A ATOM 31 C LIG 1 8.853 -1.721 -3.167 0.00 0.00 +0.024 A BRANCH 24 32 ATOM 32 C LIG 1 10.449 0.494 2.207 0.00 0.00 +0.171 C ATOM 33 C LIG 1 10.198 2.000 2.073 0.00 0.00 +0.240 C ATOM 34 O LIG 1 10.188 2.600 1.000 0.00 0.00 -0.273 OA ATOM 35 N LIG 1 10.023 2.681 3.257 0.00 0.00 -0.255 N ATOM 36 H LIG 1 9.855 3.675 3.171 0.00 0.00 +0.158 HD ATOM 37 C LIG 1 9.783 2.147 4.499 0.00 0.00 +0.219 C ATOM 38 O LIG 1 9.466 2.862 5.444 0.00 0.00 -0.275 OA ATOM 39 C LIG 1 9.977 0.654 4.642 0.00 0.00 +0.098 C ATOM 40 C LIG 1 9.617 -0.073 3.354 0.00 0.00 +0.041 C ENDBRANCH 24 32 ENDBRANCH 18 21 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 5 7 BRANCH 2 41 ATOM 41 N LIG 1 -5.847 -0.477 0.450 0.00 0.00 -0.327 N ATOM 42 C LIG 1 -7.053 -0.805 -0.300 0.00 0.00 +0.129 C ATOM 43 C LIG 1 -8.171 -1.361 0.639 0.00 0.00 +0.064 C ATOM 44 C LIG 1 -8.204 -0.614 2.002 0.00 0.00 +0.028 C ATOM 45 C LIG 1 -7.435 0.703 1.949 0.00 0.00 +0.021 C ATOM 46 C LIG 1 -5.971 0.449 1.591 0.00 0.00 +0.105 C BRANCH 43 47 ATOM 47 N LIG 1 -9.512 -1.119 0.010 0.00 0.00 -0.321 NA ATOM 48 H LIG 1 -9.673 -0.112 -0.063 0.00 0.00 +0.119 HD ATOM 49 H LIG 1 -9.520 -1.470 -0.949 0.00 0.00 +0.119 HD ENDBRANCH 43 47 BRANCH 43 50 ATOM 50 C LIG 1 -8.054 -2.909 0.813 0.00 0.00 +0.202 C BRANCH 50 51 ATOM 51 C LIG 1 -6.709 -3.419 1.357 0.00 0.00 +0.371 C ATOM 52 F LIG 1 -6.726 -4.778 1.426 0.00 0.00 -0.206 F ATOM 53 F LIG 1 -6.454 -2.973 2.610 0.00 0.00 -0.206 F ENDBRANCH 50 51 BRANCH 50 54 ATOM 54 O LIG 1 -9.166 -3.360 1.618 0.00 0.00 -0.384 OA ATOM 55 H LIG 1 -9.920 -2.803 1.334 0.00 0.00 +0.210 HD ENDBRANCH 50 54 ENDBRANCH 43 50 ENDBRANCH 2 41 BRANCH 1 56 ATOM 56 C LIG 1 -5.117 0.769 -2.280 0.00 0.00 +0.161 C BRANCH 56 61 ATOM 57 C LIG 1 -7.728 4.699 -1.190 0.00 0.00 +0.147 A ATOM 58 C LIG 1 -6.586 3.881 -1.223 0.00 0.00 +0.147 A ATOM 59 N LIG 1 -5.305 4.050 -0.740 0.00 0.00 -0.231 NA ATOM 60 C LIG 1 -4.668 2.951 -1.085 0.00 0.00 +0.202 A ATOM 61 N LIG 1 -5.488 2.061 -1.728 0.00 0.00 -0.310 N ATOM 62 C LIG 1 -6.720 2.649 -1.843 0.00 0.00 +0.166 A ATOM 63 N LIG 1 -7.824 2.148 -2.425 0.00 0.00 -0.216 NA ATOM 64 C LIG 1 -8.850 3.020 -2.334 0.00 0.00 +0.225 A ATOM 65 N LIG 1 -8.870 4.234 -1.746 0.00 0.00 -0.219 NA BRANCH 57 66 ATOM 66 N LIG 1 -7.747 5.955 -0.601 0.00 0.00 -0.341 N ATOM 67 H LIG 1 -8.678 6.254 -0.347 0.00 0.00 +0.144 HD ATOM 68 H LIG 1 -6.997 6.110 0.063 0.00 0.00 +0.144 HD ENDBRANCH 57 66 ENDBRANCH 56 61 ENDBRANCH 1 56 TORSDOF 14