REMARK Name = BDB007216 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.788 1.011 0.130 0.00 0.00 +0.163 A ATOM 2 C LIG 1 -5.241 0.572 1.381 0.00 0.00 +0.162 A ATOM 3 C LIG 1 -4.297 0.135 2.314 0.00 0.00 +0.053 A ATOM 4 C LIG 1 -2.922 0.172 2.019 0.00 0.00 -0.030 A ATOM 5 C LIG 1 -1.911 -0.320 3.004 0.00 0.00 +0.132 C ATOM 6 C LIG 1 -0.564 0.376 2.916 0.00 0.00 +0.225 C ATOM 7 N LIG 1 -0.095 0.729 1.641 0.00 0.00 -0.260 N ATOM 8 C LIG 1 -0.990 0.635 0.457 0.00 0.00 +0.142 C ATOM 9 O LIG 1 0.050 0.551 3.973 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 -2.476 0.633 0.782 0.00 0.00 -0.015 A ATOM 11 C LIG 1 -3.422 1.066 -0.157 0.00 0.00 +0.055 A ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 -0.617 -0.523 -0.476 0.00 0.00 -0.022 A ATOM 13 C LIG 1 -0.271 -1.794 0.015 0.00 0.00 +0.007 A ATOM 14 C LIG 1 0.060 -2.833 -0.860 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.042 -2.615 -2.235 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 0.449 -3.894 -3.310 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -0.304 -1.367 -2.744 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -0.631 -0.327 -1.870 0.00 0.00 +0.007 A ENDBRANCH 8 12 BRANCH 7 19 ATOM 19 C LIG 1 1.294 1.106 1.421 0.00 0.00 +0.037 A ATOM 20 C LIG 1 1.711 1.765 0.252 0.00 0.00 +0.024 A ATOM 21 C LIG 1 3.058 2.085 0.022 0.00 0.00 +0.007 A ATOM 22 C LIG 1 4.054 1.756 0.949 0.00 0.00 -0.031 A ATOM 23 C LIG 1 3.653 1.101 2.114 0.00 0.00 +0.007 A ATOM 24 C LIG 1 2.304 0.782 2.340 0.00 0.00 +0.024 A BRANCH 22 25 ATOM 25 C LIG 1 5.504 2.088 0.641 0.00 0.00 +0.081 C ATOM 26 C LIG 1 6.442 2.235 1.845 0.00 0.00 +0.029 C BRANCH 25 27 ATOM 27 N LIG 1 6.100 1.265 -0.429 0.00 0.00 -0.307 NA ATOM 28 H LIG 1 5.727 1.608 -1.314 0.00 0.00 +0.123 HD BRANCH 27 29 ATOM 29 C LIG 1 5.889 -0.194 -0.390 0.00 0.00 +0.057 C ATOM 30 C LIG 1 6.422 -0.771 -1.716 0.00 0.00 +0.034 C ATOM 31 C LIG 1 6.300 -2.292 -1.751 0.00 0.00 +0.082 C ATOM 32 N LIG 1 6.995 -2.918 -0.626 0.00 0.00 -0.316 NA ATOM 33 H LIG 1 7.987 -2.682 -0.679 0.00 0.00 +0.122 HD ATOM 34 C LIG 1 6.461 -2.429 0.645 0.00 0.00 +0.082 C ATOM 35 C LIG 1 6.577 -0.910 0.778 0.00 0.00 +0.034 C ENDBRANCH 27 29 ENDBRANCH 25 27 ENDBRANCH 22 25 ENDBRANCH 7 19 BRANCH 2 36 ATOM 36 O LIG 1 -6.593 0.604 1.592 0.00 0.00 -0.491 OA ATOM 37 C LIG 1 -7.058 0.337 2.908 0.00 0.00 +0.277 C ENDBRANCH 2 36 BRANCH 1 38 ATOM 38 O LIG 1 -5.628 1.480 -0.849 0.00 0.00 -0.485 OA BRANCH 38 39 ATOM 39 C LIG 1 -6.469 0.451 -1.407 0.00 0.00 +0.170 C ATOM 40 C LIG 1 -5.899 0.081 -2.776 0.00 0.00 +0.052 C BRANCH 39 42 ATOM 41 C LIG 1 -8.927 0.036 -1.978 0.00 0.00 +0.007 C ATOM 42 C LIG 1 -7.884 1.037 -1.508 0.00 0.00 +0.041 C ENDBRANCH 39 42 ENDBRANCH 38 39 ENDBRANCH 1 38 TORSDOF 9