REMARK Name = BDB042393 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.069 0.318 0.559 0.00 0.00 -0.016 A ATOM 2 C LIG 1 -1.824 0.141 -0.613 0.00 0.00 +0.033 A ATOM 3 C LIG 1 -3.221 0.055 -0.576 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -3.902 0.194 0.658 0.00 0.00 +0.051 A ATOM 5 C LIG 1 -3.156 0.365 1.828 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -1.759 0.425 1.778 0.00 0.00 +0.010 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -5.316 0.107 0.650 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -5.823 -1.166 1.223 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -6.608 -0.944 2.535 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -7.763 -0.029 2.391 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -8.167 0.499 3.691 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -7.483 1.052 1.418 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -5.982 1.324 1.168 0.00 0.00 +0.120 C ENDBRANCH 4 7 BRANCH 1 17 ATOM 14 C LIG 1 3.238 0.515 0.423 0.00 0.00 +0.033 A ATOM 15 C LIG 1 2.505 1.486 1.102 0.00 0.00 +0.024 A ATOM 16 C LIG 1 1.105 1.421 1.145 0.00 0.00 +0.010 A ATOM 17 C LIG 1 0.402 0.386 0.511 0.00 0.00 -0.018 A ATOM 18 C LIG 1 1.150 -0.584 -0.172 0.00 0.00 +0.010 A ATOM 19 C LIG 1 2.548 -0.521 -0.216 0.00 0.00 +0.024 A BRANCH 14 21 ATOM 20 C LIG 1 5.537 1.411 0.875 0.00 0.00 +0.220 C ATOM 21 N LIG 1 4.645 0.504 0.330 0.00 0.00 -0.285 N ATOM 22 H LIG 1 5.039 -0.257 -0.206 0.00 0.00 +0.155 HD ATOM 23 O LIG 1 5.245 2.396 1.548 0.00 0.00 -0.275 OA BRANCH 20 28 ATOM 24 C LIG 1 10.416 -0.989 -0.893 0.00 0.00 +0.104 C ATOM 25 N LIG 1 9.345 -0.132 -0.396 0.00 0.00 -0.305 NA ATOM 26 C LIG 1 8.258 0.004 -1.360 0.00 0.00 +0.085 C ATOM 27 C LIG 1 7.320 1.131 -0.920 0.00 0.00 +0.028 C ATOM 28 C LIG 1 7.003 1.093 0.585 0.00 0.00 +0.078 C ATOM 29 C LIG 1 7.418 -0.237 1.218 0.00 0.00 +0.028 C ATOM 30 C LIG 1 8.889 -0.560 0.933 0.00 0.00 +0.085 C ENDBRANCH 20 28 ENDBRANCH 14 21 ENDBRANCH 1 17 BRANCH 3 31 ATOM 31 N LIG 1 -4.011 -0.077 -1.749 0.00 0.00 -0.296 N ATOM 32 H LIG 1 -4.977 -0.226 -1.440 0.00 0.00 +0.154 HD BRANCH 31 33 ATOM 33 C LIG 1 -3.753 -0.879 -2.892 0.00 0.00 +0.148 A ATOM 34 C LIG 1 -4.685 -0.813 -3.933 0.00 0.00 +0.102 A ATOM 35 C LIG 1 -4.426 -1.699 -4.971 0.00 0.00 +0.155 A ATOM 36 CL LIG 1 -5.503 -1.840 -6.311 0.00 0.00 -0.060 Cl ATOM 37 N LIG 1 -3.344 -2.489 -5.078 0.00 0.00 -0.222 NA ATOM 38 C LIG 1 -2.495 -2.406 -4.053 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -2.642 -1.641 -2.964 0.00 0.00 -0.219 NA BRANCH 34 40 ATOM 40 N LIG 1 -5.888 -0.074 -3.806 0.00 0.00 -0.353 N ATOM 41 H LIG 1 -5.743 0.771 -3.252 0.00 0.00 +0.143 HD ATOM 42 H LIG 1 -6.320 0.124 -4.707 0.00 0.00 +0.143 HD ENDBRANCH 34 40 ENDBRANCH 31 33 ENDBRANCH 3 31 TORSDOF 7