REMARK Name = BDB005535 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.587 -0.231 -0.162 0.00 0.00 -0.320 N ATOM 2 C LIG 1 0.668 -0.756 -0.111 0.00 0.00 +0.077 A ATOM 3 C LIG 1 2.072 -0.400 -0.407 0.00 0.00 +0.161 C ATOM 4 N LIG 1 2.747 -1.723 -0.134 0.00 0.00 -0.252 N ATOM 5 C LIG 1 1.817 -2.698 0.348 0.00 0.00 +0.272 C ATOM 6 O LIG 1 2.004 -3.855 0.684 0.00 0.00 -0.268 OA ATOM 7 C LIG 1 0.538 -2.034 0.326 0.00 0.00 +0.150 A ATOM 8 N LIG 1 -0.748 -2.344 0.598 0.00 0.00 -0.222 NA ATOM 9 C LIG 1 -1.443 -1.266 0.247 0.00 0.00 +0.149 A ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 4.107 -1.950 -0.377 0.00 0.00 +0.055 A ATOM 11 C LIG 1 4.873 -1.089 -1.078 0.00 0.00 +0.112 A ATOM 12 N LIG 1 6.220 -1.301 -1.329 0.00 0.00 -0.315 N ATOM 13 C LIG 1 6.947 -0.307 -2.106 0.00 0.00 +0.152 C ATOM 14 C LIG 1 6.898 -2.439 -0.882 0.00 0.00 +0.270 A ATOM 15 O LIG 1 8.086 -2.654 -1.109 0.00 0.00 -0.266 OA ATOM 16 C LIG 1 6.065 -3.394 -0.090 0.00 0.00 +0.107 A ATOM 17 CL LIG 1 6.824 -4.807 0.541 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 4.767 -3.143 0.133 0.00 0.00 +0.050 A ENDBRANCH 4 10 BRANCH 3 19 ATOM 19 C LIG 1 2.610 0.713 0.481 0.00 0.00 -0.021 A ATOM 20 C LIG 1 2.676 0.573 1.881 0.00 0.00 +0.007 A ATOM 21 C LIG 1 3.164 1.609 2.681 0.00 0.00 +0.020 A ATOM 22 C LIG 1 3.594 2.795 2.093 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 4.184 4.075 3.078 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 3.545 2.953 0.710 0.00 0.00 +0.020 A ATOM 25 C LIG 1 3.057 1.917 -0.092 0.00 0.00 +0.007 A ENDBRANCH 3 19 BRANCH 9 26 ATOM 26 C LIG 1 -2.896 -1.197 0.329 0.00 0.00 +0.097 A ATOM 27 C LIG 1 -3.744 -0.966 -0.734 0.00 0.00 +0.230 A ATOM 28 N LIG 1 -5.088 -0.896 -0.626 0.00 0.00 -0.179 NA ATOM 29 C LIG 1 -5.635 -1.106 0.582 0.00 0.00 +0.220 A ATOM 30 N LIG 1 -4.889 -1.375 1.667 0.00 0.00 -0.222 NA ATOM 31 C LIG 1 -3.548 -1.431 1.516 0.00 0.00 +0.131 A BRANCH 29 32 ATOM 32 N LIG 1 -7.023 -1.067 0.709 0.00 0.00 -0.306 N ATOM 33 C LIG 1 -7.506 -0.896 2.069 0.00 0.00 +0.132 C ATOM 34 C LIG 1 -7.710 -0.323 -0.334 0.00 0.00 +0.132 C ENDBRANCH 29 32 BRANCH 27 35 ATOM 35 O LIG 1 -3.170 -0.771 -1.980 0.00 0.00 -0.479 OA ATOM 36 C LIG 1 -4.123 -0.729 -3.038 0.00 0.00 +0.279 C ENDBRANCH 27 35 ENDBRANCH 9 26 BRANCH 1 37 ATOM 37 C LIG 1 -0.988 1.129 -0.510 0.00 0.00 +0.112 C ATOM 38 C LIG 1 -0.407 1.597 -1.846 0.00 0.00 +0.033 C BRANCH 37 39 ATOM 39 C LIG 1 -0.725 2.113 0.639 0.00 0.00 +0.184 C BRANCH 39 41 ATOM 40 C LIG 1 -1.095 4.325 1.371 0.00 0.00 +0.194 C ATOM 41 O LIG 1 -1.313 3.379 0.331 0.00 0.00 -0.381 OA ENDBRANCH 39 41 ENDBRANCH 37 39 ENDBRANCH 1 37 TORSDOF 8