REMARK Name = BDB001424 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.252 0.256 0.062 0.00 0.00 -0.267 N ATOM 2 C LIG 1 1.205 0.151 1.494 0.00 0.00 +0.049 A ATOM 3 C LIG 1 0.091 0.540 2.272 0.00 0.00 +0.059 A ATOM 4 C LIG 1 0.118 0.418 3.675 0.00 0.00 +0.029 A ATOM 5 C LIG 1 1.239 -0.102 4.313 0.00 0.00 +0.014 A ATOM 6 C LIG 1 2.347 -0.486 3.567 0.00 0.00 +0.016 A ATOM 7 I LIG 1 1.265 -0.289 6.380 0.00 0.00 -0.044 I ATOM 8 C LIG 1 -1.107 1.225 1.721 0.00 0.00 +0.250 C ATOM 9 O LIG 1 -1.527 2.210 2.323 0.00 0.00 -0.270 OA ATOM 10 N LIG 1 -1.704 0.728 0.568 0.00 0.00 -0.277 N ATOM 11 C LIG 1 -1.139 -0.450 -0.099 0.00 0.00 +0.193 C ATOM 12 C LIG 1 2.331 -0.352 2.174 0.00 0.00 +0.025 A ATOM 13 C LIG 1 0.134 0.095 -0.778 0.00 0.00 +0.245 C ATOM 14 O LIG 1 0.187 0.402 -1.970 0.00 0.00 -0.273 OA ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 -2.133 -1.272 -0.916 0.00 0.00 -0.018 A ATOM 16 C LIG 1 -3.190 -1.899 -0.221 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -4.143 -2.675 -0.886 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -4.047 -2.853 -2.260 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -5.214 -3.807 -3.087 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -3.005 -2.264 -2.968 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.053 -1.481 -2.301 0.00 0.00 +0.007 A ENDBRANCH 11 15 BRANCH 1 22 ATOM 22 C LIG 1 2.522 0.614 -0.586 0.00 0.00 +0.142 C BRANCH 22 23 ATOM 23 C LIG 1 3.188 -0.572 -1.297 0.00 0.00 +0.179 C BRANCH 23 24 ATOM 24 O LIG 1 4.477 -0.231 -1.810 0.00 0.00 -0.376 OA BRANCH 24 25 ATOM 25 C LIG 1 5.514 -0.298 -0.832 0.00 0.00 +0.188 C BRANCH 25 26 ATOM 26 C LIG 1 6.861 -0.032 -1.502 0.00 0.00 +0.187 C BRANCH 26 28 ATOM 27 C LIG 1 8.164 1.159 0.084 0.00 0.00 +0.194 C ATOM 28 O LIG 1 7.932 -0.087 -0.560 0.00 0.00 -0.381 OA ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 1 22 BRANCH 10 29 ATOM 29 C LIG 1 -2.632 1.606 -0.165 0.00 0.00 +0.147 C BRANCH 29 30 ATOM 30 C LIG 1 -4.090 1.292 0.072 0.00 0.00 +0.010 A ATOM 31 C LIG 1 -5.002 1.133 -0.977 0.00 0.00 +0.123 A ATOM 32 N LIG 1 -6.314 0.903 -0.789 0.00 0.00 -0.221 NA ATOM 33 C LIG 1 -6.750 0.833 0.483 0.00 0.00 +0.131 A ATOM 34 CL LIG 1 -8.429 0.524 0.646 0.00 0.00 -0.062 Cl ATOM 35 C LIG 1 -5.948 0.986 1.595 0.00 0.00 +0.040 A ATOM 36 C LIG 1 -4.598 1.228 1.380 0.00 0.00 +0.011 A BRANCH 31 37 ATOM 37 N LIG 1 -4.620 1.217 -2.314 0.00 0.00 -0.343 N ATOM 38 H LIG 1 -5.462 1.049 -2.862 0.00 0.00 +0.144 HD ATOM 39 H LIG 1 -3.912 0.527 -2.537 0.00 0.00 +0.144 HD ENDBRANCH 31 37 ENDBRANCH 29 30 ENDBRANCH 10 29 TORSDOF 10