REMARK Name = BDB011352 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.174 -0.094 0.777 0.00 0.00 +0.057 A ATOM 2 N LIG 1 1.162 0.026 -0.188 0.00 0.00 -0.338 N ATOM 3 C LIG 1 0.014 0.352 0.475 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.407 0.653 0.149 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -1.900 1.009 1.513 0.00 0.00 -0.252 N ATOM 6 C LIG 1 -0.898 0.927 2.507 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -0.931 1.220 3.689 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.282 0.498 1.806 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.624 0.202 2.023 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.241 1.417 1.765 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -3.884 1.142 2.983 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -3.287 0.373 3.907 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -5.197 1.562 3.214 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -5.987 1.202 4.703 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -5.897 2.255 2.229 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -5.285 2.516 1.007 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -3.971 2.095 0.774 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 1 19 ATOM 18 C LIG 1 4.495 0.390 -0.081 0.00 0.00 +0.228 A ATOM 19 C LIG 1 3.562 -0.456 0.495 0.00 0.00 +0.078 A ATOM 20 C LIG 1 4.057 -1.699 0.824 0.00 0.00 +0.129 A ATOM 21 N LIG 1 5.326 -2.093 0.589 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 6.127 -1.201 0.002 0.00 0.00 +0.216 A ATOM 23 N LIG 1 5.774 0.040 -0.336 0.00 0.00 -0.179 NA BRANCH 22 24 ATOM 24 N LIG 1 7.430 -1.581 -0.235 0.00 0.00 -0.327 N ATOM 25 H LIG 1 7.686 -2.330 0.394 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 8.030 -0.769 -0.256 0.00 0.00 +0.145 HD ENDBRANCH 22 24 BRANCH 18 28 ATOM 27 C LIG 1 5.110 2.488 -0.943 0.00 0.00 +0.279 C ATOM 28 O LIG 1 4.069 1.660 -0.436 0.00 0.00 -0.479 OA ENDBRANCH 18 28 ENDBRANCH 1 19 BRANCH 4 29 ATOM 29 C LIG 1 -2.176 -0.521 -0.437 0.00 0.00 -0.021 A ATOM 30 C LIG 1 -2.251 -1.757 0.231 0.00 0.00 +0.007 A ATOM 31 C LIG 1 -2.977 -2.821 -0.310 0.00 0.00 +0.019 A ATOM 32 C LIG 1 -3.644 -2.667 -1.527 0.00 0.00 +0.052 A ATOM 33 C LIG 1 -3.584 -1.443 -2.199 0.00 0.00 +0.019 A ATOM 34 C LIG 1 -2.858 -0.378 -1.657 0.00 0.00 +0.007 A BRANCH 32 35 ATOM 35 C LIG 1 -4.389 -3.757 -2.086 0.00 0.00 +0.099 C ATOM 36 N LIG 1 -4.991 -4.636 -2.547 0.00 0.00 -0.191 NA ENDBRANCH 32 35 ENDBRANCH 4 29 BRANCH 2 37 ATOM 37 C LIG 1 1.351 -0.167 -1.628 0.00 0.00 +0.081 C ATOM 38 C LIG 1 0.902 -1.552 -2.086 0.00 0.00 +0.030 C ATOM 39 C LIG 1 0.746 0.949 -2.479 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 7