REMARK Name = BDB011238 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.763 0.391 -1.017 0.00 0.00 +0.057 A ATOM 2 N LIG 1 0.858 0.031 -0.006 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.342 -0.211 -0.612 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.720 -0.620 -0.223 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.327 -0.785 -1.585 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.436 -0.410 -2.623 0.00 0.00 +0.253 C ATOM 7 O LIG 1 -1.593 -0.387 -3.832 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.205 -0.077 -1.963 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.098 0.324 -2.240 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.645 -1.299 -1.790 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -4.283 -1.212 -3.038 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -5.576 -1.714 -3.228 0.00 0.00 +0.078 A ATOM 13 CL LIG 1 -6.324 -1.573 -4.774 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 -6.250 -2.315 -2.174 0.00 0.00 +0.142 A ATOM 15 F LIG 1 -7.489 -2.804 -2.332 0.00 0.00 -0.204 F ATOM 16 C LIG 1 -5.644 -2.421 -0.931 0.00 0.00 +0.041 A ATOM 17 C LIG 1 -4.351 -1.917 -0.743 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 1 21 ATOM 18 C LIG 1 5.737 1.514 -0.424 0.00 0.00 +0.321 A ATOM 19 N LIG 1 5.462 0.205 -0.314 0.00 0.00 -0.159 NA ATOM 20 C LIG 1 4.175 -0.144 -0.515 0.00 0.00 +0.230 A ATOM 21 C LIG 1 3.161 0.759 -0.798 0.00 0.00 +0.078 A ATOM 22 C LIG 1 3.575 2.071 -0.890 0.00 0.00 +0.131 A ATOM 23 N LIG 1 4.847 2.476 -0.701 0.00 0.00 -0.202 NA BRANCH 18 25 ATOM 24 C LIG 1 7.956 0.916 -0.005 0.00 0.00 +0.280 C ATOM 25 O LIG 1 7.024 1.964 -0.231 0.00 0.00 -0.466 OA ENDBRANCH 18 25 BRANCH 20 26 ATOM 26 O LIG 1 3.824 -1.479 -0.401 0.00 0.00 -0.479 OA ATOM 27 C LIG 1 4.939 -2.350 -0.247 0.00 0.00 +0.279 C ENDBRANCH 20 26 ENDBRANCH 1 21 BRANCH 4 28 ATOM 28 C LIG 1 -2.449 0.431 0.605 0.00 0.00 -0.021 A ATOM 29 C LIG 1 -2.943 0.110 1.881 0.00 0.00 +0.007 A ATOM 30 C LIG 1 -3.620 1.062 2.648 0.00 0.00 +0.019 A ATOM 31 C LIG 1 -3.816 2.354 2.153 0.00 0.00 +0.052 A ATOM 32 C LIG 1 -3.334 2.688 0.886 0.00 0.00 +0.019 A ATOM 33 C LIG 1 -2.657 1.736 0.119 0.00 0.00 +0.007 A BRANCH 31 34 ATOM 34 C LIG 1 -4.508 3.330 2.943 0.00 0.00 +0.099 C ATOM 35 N LIG 1 -5.067 4.116 3.589 0.00 0.00 -0.191 NA ENDBRANCH 31 34 ENDBRANCH 4 28 BRANCH 2 36 ATOM 36 C LIG 1 1.187 -0.052 1.418 0.00 0.00 +0.081 C ATOM 37 C LIG 1 0.773 1.208 2.175 0.00 0.00 +0.030 C ATOM 38 C LIG 1 0.681 -1.326 2.092 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 7