REMARK Name = BDB011428 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.202 0.668 0.354 0.00 0.00 +0.057 A ATOM 2 N LIG 1 0.209 -0.272 0.035 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.986 0.278 0.392 0.00 0.00 +0.059 A ATOM 4 C LIG 1 -2.428 -0.103 0.364 0.00 0.00 +0.178 C ATOM 5 N LIG 1 -3.002 1.064 1.121 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -2.025 2.037 1.442 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -2.135 3.112 2.005 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.778 1.490 0.982 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.584 1.769 0.946 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.391 1.154 1.460 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -5.248 0.038 1.420 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -4.765 -1.179 1.130 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -6.607 0.148 1.731 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -7.633 -1.236 1.675 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -7.149 1.375 2.099 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -6.322 2.491 2.159 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -4.961 2.379 1.846 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.986 -0.217 -1.054 0.00 0.00 +0.068 A ATOM 19 N LIG 1 -3.403 -1.447 -1.459 0.00 0.00 -0.256 NA ATOM 20 C LIG 1 -3.920 -1.561 -2.708 0.00 0.00 +0.131 A ATOM 21 C LIG 1 -4.029 -0.504 -3.595 0.00 0.00 +0.059 A ATOM 22 CL LIG 1 -4.687 -0.730 -5.163 0.00 0.00 -0.082 Cl ATOM 23 C LIG 1 -3.588 0.745 -3.184 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -3.061 0.895 -1.901 0.00 0.00 +0.027 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 3.466 -0.322 0.848 0.00 0.00 +0.228 A ATOM 26 C LIG 1 2.631 0.490 0.105 0.00 0.00 +0.078 A ATOM 27 C LIG 1 3.270 1.163 -0.909 0.00 0.00 +0.129 A ATOM 28 N LIG 1 4.585 1.040 -1.188 0.00 0.00 -0.222 NA ATOM 29 C LIG 1 5.317 0.217 -0.418 0.00 0.00 +0.220 A ATOM 30 N LIG 1 4.784 -0.474 0.602 0.00 0.00 -0.179 NA BRANCH 29 31 ATOM 31 N LIG 1 6.673 0.052 -0.707 0.00 0.00 -0.306 N ATOM 32 C LIG 1 7.470 -0.444 0.403 0.00 0.00 +0.132 C ATOM 33 C LIG 1 7.253 1.123 -1.503 0.00 0.00 +0.132 C ENDBRANCH 29 31 BRANCH 25 35 ATOM 34 C LIG 1 3.835 -1.812 2.626 0.00 0.00 +0.279 C ATOM 35 O LIG 1 2.897 -1.033 1.892 0.00 0.00 -0.479 OA ENDBRANCH 25 35 ENDBRANCH 1 26 BRANCH 2 36 ATOM 36 C LIG 1 0.457 -1.583 -0.572 0.00 0.00 +0.081 C ATOM 37 C LIG 1 -0.322 -2.725 0.080 0.00 0.00 +0.030 C ATOM 38 C LIG 1 0.274 -1.550 -2.087 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 6