REMARK Name = BDB038006 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.512 -2.490 -2.510 0.00 0.00 +0.147 A ATOM 2 C LIG 1 -2.167 -3.246 -3.620 0.00 0.00 +0.099 A ATOM 3 CL LIG 1 -3.187 -3.434 -4.991 0.00 0.00 -0.078 Cl ATOM 4 C LIG 1 -0.944 -3.867 -3.567 0.00 0.00 +0.137 A ATOM 5 N LIG 1 -0.106 -3.779 -2.515 0.00 0.00 -0.221 NA ATOM 6 C LIG 1 -0.500 -3.038 -1.469 0.00 0.00 +0.220 A ATOM 7 N LIG 1 -1.675 -2.385 -1.456 0.00 0.00 -0.198 NA ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 0.356 -2.913 -0.372 0.00 0.00 -0.295 N ATOM 9 C LIG 1 1.253 -4.069 -0.189 0.00 0.00 +0.143 C ATOM 10 C LIG 1 2.243 -3.808 0.964 0.00 0.00 +0.173 C ATOM 11 O LIG 1 1.550 -3.420 2.171 0.00 0.00 -0.370 OA ATOM 12 C LIG 1 0.704 -2.279 1.982 0.00 0.00 +0.179 C ATOM 13 C LIG 1 -0.326 -2.503 0.866 0.00 0.00 +0.136 C BRANCH 10 14 ATOM 14 C LIG 1 3.338 -2.808 0.550 0.00 0.00 +0.262 C BRANCH 14 15 ATOM 15 O LIG 1 4.295 -2.704 1.619 0.00 0.00 -0.489 OA BRANCH 15 16 ATOM 16 C LIG 1 5.103 -1.612 1.449 0.00 0.00 +0.121 A ATOM 17 C LIG 1 6.102 -1.608 0.472 0.00 0.00 +0.059 A ATOM 18 C LIG 1 6.891 -0.478 0.402 0.00 0.00 +0.053 A ATOM 19 C LIG 1 8.016 -0.163 -0.476 0.00 0.00 +0.255 C ATOM 20 N LIG 1 8.435 1.097 -0.141 0.00 0.00 -0.222 N ATOM 21 C LIG 1 7.724 1.599 0.917 0.00 0.00 +0.255 C ATOM 22 O LIG 1 7.870 2.651 1.512 0.00 0.00 -0.270 OA ATOM 23 O LIG 1 8.452 -0.913 -1.331 0.00 0.00 -0.270 OA ATOM 24 C LIG 1 6.715 0.598 1.258 0.00 0.00 +0.050 A ATOM 25 C LIG 1 5.747 0.601 2.246 0.00 0.00 +0.017 A ATOM 26 C LIG 1 4.935 -0.533 2.342 0.00 0.00 +0.046 A BRANCH 20 27 ATOM 27 C LIG 1 9.636 1.703 -0.699 0.00 0.00 +0.171 C ATOM 28 C LIG 1 10.789 1.537 0.299 0.00 0.00 +0.240 C ATOM 29 O LIG 1 10.829 0.659 1.160 0.00 0.00 -0.273 OA ATOM 30 N LIG 1 11.847 2.405 0.141 0.00 0.00 -0.255 N ATOM 31 H LIG 1 12.608 2.296 0.800 0.00 0.00 +0.158 HD ATOM 32 C LIG 1 11.925 3.494 -0.689 0.00 0.00 +0.219 C ATOM 33 O LIG 1 12.901 4.239 -0.666 0.00 0.00 -0.275 OA ATOM 34 C LIG 1 10.784 3.686 -1.662 0.00 0.00 +0.098 C ATOM 35 C LIG 1 9.473 3.171 -1.084 0.00 0.00 +0.041 C ENDBRANCH 20 27 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 6 8 BRANCH 1 36 ATOM 36 N LIG 1 -3.752 -1.799 -2.504 0.00 0.00 -0.298 N ATOM 37 H LIG 1 -4.479 -2.386 -2.902 0.00 0.00 +0.154 HD BRANCH 36 46 ATOM 38 C LIG 1 -8.164 1.311 0.384 0.00 0.00 +0.186 A ATOM 39 C LIG 1 -7.269 2.237 1.174 0.00 0.00 +0.293 A ATOM 40 O LIG 1 -7.788 3.076 1.914 0.00 0.00 -0.264 OA ATOM 41 N LIG 1 -5.891 2.097 1.027 0.00 0.00 -0.308 N ATOM 42 C LIG 1 -5.024 2.987 1.785 0.00 0.00 +0.152 C ATOM 43 C LIG 1 -5.318 1.121 0.160 0.00 0.00 +0.052 A ATOM 44 C LIG 1 -6.164 0.277 -0.570 0.00 0.00 +0.004 A ATOM 45 C LIG 1 -5.626 -0.686 -1.442 0.00 0.00 +0.033 A ATOM 46 C LIG 1 -4.241 -0.847 -1.588 0.00 0.00 +0.033 A ATOM 47 C LIG 1 -3.408 0.013 -0.869 0.00 0.00 +0.025 A ATOM 48 C LIG 1 -3.935 0.979 -0.001 0.00 0.00 +0.028 A ATOM 49 C LIG 1 -7.613 0.397 -0.432 0.00 0.00 +0.061 A BRANCH 38 50 ATOM 50 O LIG 1 -9.518 1.500 0.582 0.00 0.00 -0.477 OA BRANCH 50 51 ATOM 51 C LIG 1 -10.437 0.653 -0.099 0.00 0.00 +0.324 C BRANCH 51 55 ATOM 52 C LIG 1 -13.286 2.724 1.347 0.00 0.00 +0.128 C ATOM 53 N LIG 1 -12.015 2.259 0.856 0.00 0.00 -0.316 N ATOM 54 H LIG 1 -11.162 2.675 1.225 0.00 0.00 +0.148 HD ATOM 55 C LIG 1 -11.880 1.036 0.236 0.00 0.00 +0.250 C ATOM 56 O LIG 1 -12.829 0.313 -0.064 0.00 0.00 -0.272 OA ENDBRANCH 51 55 ENDBRANCH 50 51 ENDBRANCH 38 50 ENDBRANCH 36 46 ENDBRANCH 1 36 TORSDOF 10