REMARK Name = BDB031790 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.994 -1.687 -1.694 0.00 0.00 -0.041 A ATOM 2 C LIG 1 -1.381 -1.679 -0.426 0.00 0.00 +0.031 A ATOM 3 C LIG 1 -0.224 -0.914 -0.244 0.00 0.00 +0.068 A ATOM 4 C LIG 1 0.369 -0.174 -1.258 0.00 0.00 +0.041 A ATOM 5 C LIG 1 1.512 0.440 -0.655 0.00 0.00 +0.153 A ATOM 6 N LIG 1 1.596 0.122 0.640 0.00 0.00 -0.157 NA ATOM 7 C LIG 1 -0.224 -0.196 -2.534 0.00 0.00 +0.014 A ATOM 8 N LIG 1 0.560 -0.699 0.853 0.00 0.00 -0.275 N ATOM 9 H LIG 1 0.437 -1.077 1.784 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 -1.390 -0.954 -2.730 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 -4.748 1.007 0.949 0.00 0.00 +0.120 A ATOM 12 C LIG 1 -4.339 0.215 -0.135 0.00 0.00 +0.052 A ATOM 13 C LIG 1 -4.781 -1.096 -0.228 0.00 0.00 -0.007 A ATOM 14 C LIG 1 -4.552 -2.197 -1.225 0.00 0.00 +0.081 C ATOM 15 C LIG 1 -3.246 -2.499 -1.932 0.00 0.00 +0.040 C ATOM 16 C LIG 1 -5.399 -3.338 -0.710 0.00 0.00 +0.228 C ATOM 17 N LIG 1 -5.995 -2.906 0.462 0.00 0.00 -0.284 N ATOM 18 H LIG 1 -6.620 -3.486 1.000 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 -5.516 -4.428 -1.244 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 -4.420 -1.916 -2.694 0.00 0.00 +0.031 C ATOM 21 C LIG 1 -5.647 -1.587 0.759 0.00 0.00 +0.038 A ATOM 22 C LIG 1 -6.074 -0.838 1.835 0.00 0.00 +0.027 A ATOM 23 C LIG 1 -5.611 0.478 1.926 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 -4.571 3.118 2.036 0.00 0.00 +0.277 C ATOM 25 O LIG 1 -4.242 2.279 0.936 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 2.334 1.259 -1.354 0.00 0.00 -0.281 N ATOM 27 H LIG 1 2.150 1.381 -2.342 0.00 0.00 +0.155 HD BRANCH 26 28 ATOM 28 C LIG 1 3.642 1.702 -1.033 0.00 0.00 +0.148 A ATOM 29 C LIG 1 4.195 2.744 -1.767 0.00 0.00 +0.099 A ATOM 30 CL LIG 1 3.392 3.492 -3.092 0.00 0.00 -0.078 Cl ATOM 31 C LIG 1 5.454 3.154 -1.395 0.00 0.00 +0.137 A ATOM 32 N LIG 1 6.147 2.605 -0.380 0.00 0.00 -0.221 NA ATOM 33 C LIG 1 5.549 1.608 0.293 0.00 0.00 +0.220 A ATOM 34 N LIG 1 4.324 1.148 -0.010 0.00 0.00 -0.198 NA BRANCH 33 35 ATOM 35 N LIG 1 6.230 1.031 1.367 0.00 0.00 -0.295 N ATOM 36 C LIG 1 6.024 -0.307 1.837 0.00 0.00 +0.141 C ATOM 37 C LIG 1 7.409 -0.194 2.507 0.00 0.00 +0.149 C ATOM 38 C LIG 1 7.651 0.938 1.486 0.00 0.00 +0.141 C BRANCH 37 39 ATOM 39 O LIG 1 8.273 -1.349 2.425 0.00 0.00 -0.389 OA ATOM 40 H LIG 1 9.128 -1.044 2.774 0.00 0.00 +0.210 HD ENDBRANCH 37 39 ENDBRANCH 33 35 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 6