REMARK Name = BDB035667 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.731 -0.975 0.281 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.429 -1.739 0.445 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.598 -2.861 0.885 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.550 -0.925 -0.039 0.00 0.00 +0.044 A ATOM 5 C LIG 1 1.052 0.294 -0.480 0.00 0.00 +0.001 A ATOM 6 C LIG 1 1.915 1.246 -0.982 0.00 0.00 +0.047 A ATOM 7 C LIG 1 3.282 0.954 -1.037 0.00 0.00 +0.025 A ATOM 8 C LIG 1 3.784 -0.292 -0.591 0.00 0.00 -0.031 A ATOM 9 CL LIG 1 1.338 2.766 -1.533 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 2.896 -1.247 -0.078 0.00 0.00 +0.018 A ATOM 11 C LIG 1 -0.426 0.329 -0.303 0.00 0.00 +0.151 C ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 -4.464 -0.842 0.708 0.00 0.00 -0.035 A ATOM 13 C LIG 1 -3.135 -0.492 0.389 0.00 0.00 +0.028 A ATOM 14 C LIG 1 -2.057 -1.362 0.619 0.00 0.00 +0.037 A ATOM 15 C LIG 1 -2.341 -2.608 1.189 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -3.650 -2.973 1.516 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -4.705 -2.098 1.277 0.00 0.00 +0.004 A BRANCH 12 18 ATOM 18 C LIG 1 -5.629 0.105 0.442 0.00 0.00 +0.090 C BRANCH 18 21 ATOM 19 C LIG 1 -6.316 -1.154 -2.323 0.00 0.00 +0.151 C ATOM 20 N LIG 1 -5.834 0.182 -2.101 0.00 0.00 -0.320 N ATOM 21 C LIG 1 -5.525 0.776 -0.901 0.00 0.00 +0.141 A ATOM 22 N LIG 1 -5.087 1.996 -1.147 0.00 0.00 -0.134 NA ATOM 23 N LIG 1 -5.115 2.203 -2.504 0.00 0.00 -0.138 NA ATOM 24 C LIG 1 -5.567 1.106 -3.063 0.00 0.00 +0.224 A ENDBRANCH 18 21 BRANCH 18 25 ATOM 25 C LIG 1 -5.817 1.137 1.567 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -4.690 2.109 2.027 0.00 0.00 +0.041 C ATOM 27 C LIG 1 -5.322 2.058 3.438 0.00 0.00 +0.167 C ATOM 28 F LIG 1 -6.256 3.005 3.693 0.00 0.00 -0.245 F ATOM 29 C LIG 1 -5.886 0.670 3.050 0.00 0.00 +0.041 C ENDBRANCH 18 25 ENDBRANCH 12 18 ENDBRANCH 1 14 BRANCH 8 30 ATOM 30 C LIG 1 5.271 -0.572 -0.652 0.00 0.00 +0.117 C BRANCH 30 31 ATOM 31 N LIG 1 5.967 0.225 0.352 0.00 0.00 -0.307 NA ATOM 32 H LIG 1 5.621 -0.051 1.272 0.00 0.00 +0.123 HD BRANCH 31 33 ATOM 33 C LIG 1 7.434 0.301 0.271 0.00 0.00 +0.017 C ATOM 34 C LIG 1 8.130 -0.924 -0.374 0.00 0.00 +0.022 C ATOM 35 C LIG 1 8.975 0.077 -1.197 0.00 0.00 +0.004 C ATOM 36 C LIG 1 7.865 1.128 -0.968 0.00 0.00 +0.022 C ATOM 37 C LIG 1 8.021 0.775 1.596 0.00 0.00 +0.027 C ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 8 30 TORSDOF 7