REMARK Name = BDB005423 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.760 -0.477 0.957 0.00 0.00 +0.149 A ATOM 2 N LIG 1 0.895 0.068 -0.006 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.309 -0.527 0.213 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.682 -0.568 -0.342 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.262 -1.657 0.516 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.354 -2.113 1.512 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.506 -2.957 2.379 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.140 -1.379 1.258 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.115 -1.323 1.756 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.587 -2.165 0.330 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -4.299 -1.979 -0.869 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -3.716 -1.381 -1.920 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -5.604 -2.458 -1.026 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -6.450 -2.213 -2.508 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -6.232 -3.145 0.007 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -5.545 -3.355 1.197 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -4.239 -2.872 1.354 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 1 21 ATOM 18 C LIG 1 5.785 0.447 1.519 0.00 0.00 +0.321 A ATOM 19 N LIG 1 5.460 -0.113 0.344 0.00 0.00 -0.159 NA ATOM 20 C LIG 1 4.156 -0.420 0.179 0.00 0.00 +0.231 A ATOM 21 C LIG 1 3.173 -0.157 1.118 0.00 0.00 +0.097 A ATOM 22 C LIG 1 3.640 0.397 2.291 0.00 0.00 +0.133 A ATOM 23 N LIG 1 4.930 0.725 2.510 0.00 0.00 -0.202 NA BRANCH 18 25 ATOM 24 C LIG 1 7.990 0.401 0.749 0.00 0.00 +0.280 C ATOM 25 O LIG 1 7.091 0.804 1.772 0.00 0.00 -0.466 OA ENDBRANCH 18 25 BRANCH 20 26 ATOM 26 O LIG 1 3.762 -1.008 -1.012 0.00 0.00 -0.479 OA ATOM 27 C LIG 1 4.853 -1.421 -1.830 0.00 0.00 +0.279 C ENDBRANCH 20 26 ENDBRANCH 1 21 BRANCH 4 28 ATOM 28 C LIG 1 -2.433 0.747 -0.176 0.00 0.00 -0.021 A ATOM 29 C LIG 1 -2.957 1.403 -1.303 0.00 0.00 +0.007 A ATOM 30 C LIG 1 -3.657 2.606 -1.172 0.00 0.00 +0.019 A ATOM 31 C LIG 1 -3.846 3.175 0.090 0.00 0.00 +0.052 A ATOM 32 C LIG 1 -3.333 2.534 1.220 0.00 0.00 +0.019 A ATOM 33 C LIG 1 -2.635 1.330 1.088 0.00 0.00 +0.007 A BRANCH 31 34 ATOM 34 C LIG 1 -4.562 4.410 0.224 0.00 0.00 +0.099 C ATOM 35 N LIG 1 -5.138 5.411 0.329 0.00 0.00 -0.191 NA ENDBRANCH 31 34 ENDBRANCH 4 28 BRANCH 2 36 ATOM 36 C LIG 1 1.238 1.085 -0.995 0.00 0.00 +0.083 C ATOM 37 C LIG 1 0.794 0.721 -2.411 0.00 0.00 +0.030 C ATOM 38 C LIG 1 0.756 2.475 -0.581 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 7