REMARK Name = BDB007214 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.828 1.694 0.864 0.00 0.00 +0.163 A ATOM 2 C LIG 1 -5.570 2.105 -0.255 0.00 0.00 +0.162 A ATOM 3 C LIG 1 -5.348 1.466 -1.481 0.00 0.00 +0.053 A ATOM 4 C LIG 1 -4.369 0.468 -1.604 0.00 0.00 -0.030 A ATOM 5 C LIG 1 -4.117 -0.231 -2.907 0.00 0.00 +0.132 C ATOM 6 C LIG 1 -2.664 -0.638 -3.118 0.00 0.00 +0.225 C ATOM 7 N LIG 1 -1.902 -0.908 -1.968 0.00 0.00 -0.260 N ATOM 8 C LIG 1 -2.585 -1.030 -0.660 0.00 0.00 +0.142 C ATOM 9 O LIG 1 -2.265 -0.777 -4.278 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 -3.613 0.082 -0.496 0.00 0.00 -0.015 A ATOM 11 C LIG 1 -3.833 0.720 0.730 0.00 0.00 +0.055 A ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 -3.178 -2.423 -0.386 0.00 0.00 -0.022 A ATOM 13 C LIG 1 -3.633 -2.739 0.910 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -4.175 -3.994 1.203 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.263 -4.959 0.207 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.927 -6.504 0.566 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.810 -4.680 -1.078 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.269 -3.424 -1.371 0.00 0.00 +0.007 A ENDBRANCH 8 12 BRANCH 7 19 ATOM 19 C LIG 1 -0.487 -1.190 -2.047 0.00 0.00 +0.037 A ATOM 20 C LIG 1 0.174 -1.944 -1.066 0.00 0.00 +0.024 A ATOM 21 C LIG 1 1.551 -2.202 -1.143 0.00 0.00 +0.007 A ATOM 22 C LIG 1 2.326 -1.715 -2.204 0.00 0.00 -0.027 A ATOM 23 C LIG 1 1.673 -0.949 -3.173 0.00 0.00 +0.007 A ATOM 24 C LIG 1 0.296 -0.693 -3.095 0.00 0.00 +0.024 A BRANCH 22 25 ATOM 25 C LIG 1 3.819 -2.027 -2.263 0.00 0.00 +0.103 C ATOM 26 C LIG 1 4.437 -2.068 -3.670 0.00 0.00 +0.033 C BRANCH 25 27 ATOM 27 N LIG 1 4.622 -1.206 -1.321 0.00 0.00 -0.295 N ATOM 28 C LIG 1 4.677 0.169 -1.527 0.00 0.00 +0.219 C ATOM 29 O LIG 1 4.135 0.696 -2.507 0.00 0.00 -0.275 OA BRANCH 28 30 ATOM 30 C LIG 1 5.419 1.118 -0.581 0.00 0.00 +0.078 C ATOM 31 C LIG 1 6.929 1.165 -0.815 0.00 0.00 +0.032 C ATOM 32 C LIG 1 7.570 2.262 0.031 0.00 0.00 +0.108 C ATOM 33 N LIG 1 7.176 2.180 1.439 0.00 0.00 -0.302 N ATOM 34 C LIG 1 8.095 2.644 2.381 0.00 0.00 +0.212 C ATOM 35 O LIG 1 9.240 2.986 2.084 0.00 0.00 -0.276 OA ATOM 36 C LIG 1 7.642 2.700 3.818 0.00 0.00 +0.109 C ATOM 37 C LIG 1 5.735 2.119 1.698 0.00 0.00 +0.108 C ATOM 38 C LIG 1 5.064 1.003 0.901 0.00 0.00 +0.032 C ENDBRANCH 28 30 BRANCH 27 39 ATOM 39 C LIG 1 5.508 -1.960 -0.427 0.00 0.00 +0.105 C ATOM 40 C LIG 1 4.766 -2.668 0.698 0.00 0.00 +0.024 C ENDBRANCH 27 39 ENDBRANCH 25 27 ENDBRANCH 22 25 ENDBRANCH 7 19 BRANCH 2 41 ATOM 41 O LIG 1 -6.468 3.123 -0.075 0.00 0.00 -0.491 OA ATOM 42 C LIG 1 -7.010 3.735 -1.237 0.00 0.00 +0.277 C ENDBRANCH 2 41 BRANCH 1 43 ATOM 43 O LIG 1 -4.931 2.231 2.123 0.00 0.00 -0.485 OA BRANCH 43 44 ATOM 44 C LIG 1 -6.257 2.252 2.678 0.00 0.00 +0.170 C ATOM 45 C LIG 1 -6.570 3.696 3.070 0.00 0.00 +0.052 C BRANCH 44 47 ATOM 46 C LIG 1 -6.087 -0.112 3.623 0.00 0.00 +0.007 C ATOM 47 C LIG 1 -6.285 1.365 3.934 0.00 0.00 +0.041 C ENDBRANCH 44 47 ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 10