REMARK Name = BDB026544 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.854 1.736 -0.533 0.00 0.00 +0.076 C ATOM 2 C LIG 1 0.715 0.189 -0.520 0.00 0.00 +0.037 C ATOM 3 C LIG 1 1.362 -0.437 0.726 0.00 0.00 +0.055 C ATOM 4 C LIG 1 0.902 -1.892 0.883 0.00 0.00 +0.024 C ATOM 5 N LIG 1 2.825 -0.207 0.750 0.00 0.00 -0.295 NA ATOM 6 C LIG 1 3.218 1.083 0.154 0.00 0.00 +0.086 C ATOM 7 C LIG 1 2.123 2.141 0.275 0.00 0.00 +0.034 C ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 1.024 2.224 -1.969 0.00 0.00 +0.311 C ATOM 9 O LIG 1 1.753 3.125 -2.351 0.00 0.00 -0.250 OA BRANCH 8 10 ATOM 10 O LIG 1 0.244 1.583 -2.860 0.00 0.00 -0.480 OA ATOM 11 H LIG 1 0.419 2.043 -3.708 0.00 0.00 +0.295 HD ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 1 12 ATOM 12 C LIG 1 -0.346 2.487 0.106 0.00 0.00 +0.076 C BRANCH 12 15 ATOM 13 C LIG 1 -3.652 0.886 -0.330 0.00 0.00 +0.124 A ATOM 14 N LIG 1 -2.410 1.178 0.131 0.00 0.00 -0.234 NA ATOM 15 C LIG 1 -1.719 2.197 -0.448 0.00 0.00 +0.079 A ATOM 16 C LIG 1 -2.249 2.956 -1.482 0.00 0.00 +0.145 A ATOM 17 F LIG 1 -1.555 3.963 -2.028 0.00 0.00 -0.204 F ATOM 18 C LIG 1 -3.515 2.662 -1.952 0.00 0.00 +0.043 A ATOM 19 C LIG 1 -4.224 1.612 -1.370 0.00 0.00 +0.046 A BRANCH 13 20 ATOM 20 N LIG 1 -4.275 -0.175 0.321 0.00 0.00 -0.283 N ATOM 21 H LIG 1 -3.639 -0.509 1.034 0.00 0.00 +0.155 HD BRANCH 20 27 ATOM 22 C LIG 1 -8.073 -3.254 1.018 0.00 0.00 +0.065 C ATOM 23 C LIG 1 -7.130 -2.209 0.568 0.00 0.00 +0.035 A ATOM 24 N LIG 1 -7.418 -1.349 -0.452 0.00 0.00 -0.280 N ATOM 25 H LIG 1 -8.262 -1.302 -1.013 0.00 0.00 +0.189 HD ATOM 26 N LIG 1 -6.437 -0.474 -0.713 0.00 0.00 -0.158 NA ATOM 27 C LIG 1 -5.476 -0.768 0.167 0.00 0.00 +0.146 A ATOM 28 C LIG 1 -5.869 -1.853 0.991 0.00 0.00 +0.068 A ENDBRANCH 20 27 ENDBRANCH 13 20 ENDBRANCH 12 15 ENDBRANCH 1 12 BRANCH 5 29 ATOM 29 C LIG 1 3.652 -1.315 0.245 0.00 0.00 +0.122 C BRANCH 29 30 ATOM 30 C LIG 1 5.127 -1.157 0.550 0.00 0.00 +0.003 A ATOM 31 C LIG 1 5.615 -1.435 1.835 0.00 0.00 +0.149 A ATOM 32 F LIG 1 4.765 -1.874 2.778 0.00 0.00 -0.204 F ATOM 33 C LIG 1 6.966 -1.278 2.142 0.00 0.00 +0.111 A ATOM 34 CL LIG 1 7.551 -1.629 3.724 0.00 0.00 -0.078 Cl ATOM 35 C LIG 1 7.839 -0.840 1.150 0.00 0.00 +0.144 A ATOM 36 F LIG 1 9.145 -0.679 1.409 0.00 0.00 -0.204 F ATOM 37 C LIG 1 7.378 -0.561 -0.135 0.00 0.00 +0.040 A ATOM 38 C LIG 1 6.025 -0.720 -0.437 0.00 0.00 +0.010 A ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 8