REMARK Name = BDB016910 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.344 1.065 -0.331 0.00 0.00 +0.146 A ATOM 2 N LIG 1 -1.733 -0.196 -0.250 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.399 0.039 -0.385 0.00 0.00 +0.077 A ATOM 4 C LIG 1 0.887 -0.686 -0.457 0.00 0.00 +0.161 C ATOM 5 N LIG 1 1.817 0.457 -0.786 0.00 0.00 -0.252 N ATOM 6 C LIG 1 1.123 1.708 -0.819 0.00 0.00 +0.272 C ATOM 7 O LIG 1 1.556 2.828 -1.036 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.258 1.375 -0.579 0.00 0.00 +0.150 A ATOM 9 N LIG 1 -1.445 2.019 -0.553 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.179 0.301 -1.052 0.00 0.00 +0.055 A ATOM 11 C LIG 1 4.047 1.334 -1.105 0.00 0.00 +0.118 A ATOM 12 N LIG 1 5.398 1.108 -1.351 0.00 0.00 -0.280 N ATOM 13 C LIG 1 5.936 -0.150 -1.558 0.00 0.00 +0.164 A ATOM 14 N LIG 1 7.232 -0.052 -1.755 0.00 0.00 -0.129 NA ATOM 15 N LIG 1 7.570 1.276 -1.679 0.00 0.00 -0.128 NA ATOM 16 C LIG 1 5.054 -1.275 -1.536 0.00 0.00 -0.004 A ATOM 17 C LIG 1 5.543 -2.680 -1.779 0.00 0.00 +0.047 C ATOM 18 C LIG 1 6.471 1.966 -1.436 0.00 0.00 +0.204 A ATOM 19 C LIG 1 3.741 -1.037 -1.297 0.00 0.00 +0.032 A BRANCH 18 20 ATOM 20 C LIG 1 6.358 3.427 -1.270 0.00 0.00 +0.408 C ATOM 21 F LIG 1 5.836 3.744 -0.054 0.00 0.00 -0.201 F ATOM 22 F LIG 1 5.516 3.965 -2.194 0.00 0.00 -0.201 F ENDBRANCH 18 20 ENDBRANCH 5 10 BRANCH 4 23 ATOM 23 C LIG 1 1.258 -1.381 0.844 0.00 0.00 -0.021 A ATOM 24 C LIG 1 1.415 -0.664 2.045 0.00 0.00 +0.007 A ATOM 25 C LIG 1 1.763 -1.320 3.229 0.00 0.00 +0.020 A ATOM 26 C LIG 1 1.960 -2.697 3.226 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 2.386 -3.505 4.683 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 1.812 -3.426 2.049 0.00 0.00 +0.020 A ATOM 29 C LIG 1 1.462 -2.772 0.864 0.00 0.00 +0.007 A ENDBRANCH 4 23 BRANCH 1 31 ATOM 30 C LIG 1 -4.541 1.085 0.898 0.00 0.00 +0.131 A ATOM 31 C LIG 1 -3.784 1.324 -0.257 0.00 0.00 +0.059 A ATOM 32 C LIG 1 -4.428 1.869 -1.376 0.00 0.00 +0.016 A ATOM 33 C LIG 1 -5.804 2.118 -1.360 0.00 0.00 +0.013 A ATOM 34 C LIG 1 -6.568 1.825 -0.221 0.00 0.00 +0.058 A ATOM 35 C LIG 1 -5.921 1.309 0.912 0.00 0.00 +0.058 A BRANCH 34 36 ATOM 36 C LIG 1 -8.051 2.100 -0.190 0.00 0.00 +0.418 C ATOM 37 F LIG 1 -8.620 2.116 -1.428 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -8.344 3.303 0.374 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -8.746 1.171 0.524 0.00 0.00 -0.166 F ENDBRANCH 34 36 BRANCH 30 41 ATOM 40 C LIG 1 -3.474 1.637 2.853 0.00 0.00 +0.277 C ATOM 41 O LIG 1 -3.972 0.574 2.036 0.00 0.00 -0.494 OA ENDBRANCH 30 41 ENDBRANCH 1 31 BRANCH 2 42 ATOM 42 C LIG 1 -2.428 -1.477 -0.163 0.00 0.00 +0.083 C ATOM 43 C LIG 1 -2.252 -2.158 1.192 0.00 0.00 +0.030 C ATOM 44 C LIG 1 -2.063 -2.420 -1.311 0.00 0.00 +0.030 C ENDBRANCH 2 42 TORSDOF 7