REMARK Name = BDB011239 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.110 0.302 0.890 0.00 0.00 +0.057 A ATOM 2 N LIG 1 1.171 0.028 -0.116 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.033 0.499 0.322 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.434 0.592 -0.173 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.039 1.369 0.951 0.00 0.00 -0.252 N ATOM 6 C LIG 1 -1.113 1.688 1.970 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -1.243 2.368 2.972 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.129 1.108 1.533 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.459 0.979 1.920 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.406 1.765 0.964 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -4.131 1.892 2.161 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -3.583 1.521 3.328 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -5.470 2.293 2.152 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -6.358 2.426 3.623 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -6.114 2.567 0.948 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -5.420 2.424 -0.251 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -4.080 2.021 -0.242 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 1 19 ATOM 18 C LIG 1 4.474 0.586 0.059 0.00 0.00 +0.228 A ATOM 19 C LIG 1 3.526 -0.059 0.836 0.00 0.00 +0.078 A ATOM 20 C LIG 1 4.031 -1.085 1.604 0.00 0.00 +0.129 A ATOM 21 N LIG 1 5.325 -1.466 1.598 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 6.141 -0.789 0.787 0.00 0.00 +0.216 A ATOM 23 N LIG 1 5.778 0.239 0.019 0.00 0.00 -0.179 NA BRANCH 22 24 ATOM 24 N LIG 1 7.470 -1.156 0.775 0.00 0.00 -0.327 N ATOM 25 H LIG 1 7.699 -1.628 1.639 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 8.045 -0.370 0.510 0.00 0.00 +0.145 HD ENDBRANCH 22 24 BRANCH 18 28 ATOM 27 C LIG 1 5.089 2.289 -1.438 0.00 0.00 +0.279 C ATOM 28 O LIG 1 4.038 1.631 -0.740 0.00 0.00 -0.479 OA ENDBRANCH 18 28 ENDBRANCH 1 19 BRANCH 4 29 ATOM 29 C LIG 1 -2.121 -0.751 -0.360 0.00 0.00 -0.021 A ATOM 30 C LIG 1 -2.714 -1.074 -1.593 0.00 0.00 +0.007 A ATOM 31 C LIG 1 -3.364 -2.298 -1.774 0.00 0.00 +0.019 A ATOM 32 C LIG 1 -3.439 -3.218 -0.725 0.00 0.00 +0.052 A ATOM 33 C LIG 1 -2.861 -2.907 0.508 0.00 0.00 +0.019 A ATOM 34 C LIG 1 -2.210 -1.684 0.689 0.00 0.00 +0.007 A BRANCH 32 35 ATOM 35 C LIG 1 -4.106 -4.472 -0.914 0.00 0.00 +0.099 C ATOM 36 N LIG 1 -4.646 -5.487 -1.077 0.00 0.00 -0.191 NA ENDBRANCH 32 35 ENDBRANCH 4 29 BRANCH 2 37 ATOM 37 C LIG 1 1.473 -0.638 -1.385 0.00 0.00 +0.081 C ATOM 38 C LIG 1 1.101 -2.119 -1.361 0.00 0.00 +0.030 C ATOM 39 C LIG 1 0.900 0.082 -2.606 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 7