REMARK Name = BDB024962 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.693 -1.175 1.011 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.691 -0.226 1.283 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.093 1.112 1.765 0.00 0.00 +0.082 C ATOM 4 C LIG 1 5.401 2.050 0.590 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.078 1.698 2.740 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.720 1.813 2.088 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.323 0.525 1.425 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.954 0.290 1.153 0.00 0.00 +0.094 A ATOM 9 N LIG 1 -0.122 1.093 1.426 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -1.192 0.455 0.988 0.00 0.00 +0.115 A ATOM 11 N LIG 1 -0.837 -0.767 0.442 0.00 0.00 -0.324 N ATOM 12 C LIG 1 0.541 -0.879 0.536 0.00 0.00 +0.069 A ATOM 13 C LIG 1 1.450 -1.864 0.156 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.809 -1.622 0.414 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.279 -0.454 1.039 0.00 0.00 +0.045 A ATOM 16 O LIG 1 5.533 -2.343 0.677 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.703 -1.806 -0.113 0.00 0.00 +0.089 C ATOM 18 C LIG 1 -2.535 -1.354 -1.317 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -3.244 -2.538 -1.983 0.00 0.00 +0.017 C ATOM 20 C LIG 1 -3.859 -3.535 -0.984 0.00 0.00 +0.098 C ATOM 21 C LIG 1 -3.908 -2.995 0.447 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -2.545 -2.519 0.962 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 -3.120 -4.858 -1.002 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -1.917 -5.017 -1.126 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -3.938 -5.910 -0.818 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -3.344 -6.690 -0.836 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 8.014 -1.578 0.908 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.953 -0.658 1.169 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.583 1.008 1.116 0.00 0.00 +0.109 C BRANCH 29 30 ATOM 30 C LIG 1 -3.005 1.942 -0.003 0.00 0.00 -0.039 A ATOM 31 C LIG 1 -4.338 1.943 -0.440 0.00 0.00 +0.027 A ATOM 32 C LIG 1 -4.758 2.810 -1.456 0.00 0.00 +0.083 A ATOM 33 CL LIG 1 -6.414 2.724 -1.951 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 -3.862 3.713 -2.047 0.00 0.00 +0.138 A ATOM 35 C LIG 1 -2.541 3.734 -1.593 0.00 0.00 +0.047 A ATOM 36 C LIG 1 -2.121 2.864 -0.578 0.00 0.00 +0.008 A BRANCH 34 37 ATOM 37 O LIG 1 -4.359 4.521 -3.037 0.00 0.00 -0.494 OA ATOM 38 C LIG 1 -3.466 5.449 -3.638 0.00 0.00 +0.277 C ENDBRANCH 34 37 ENDBRANCH 29 30 ENDBRANCH 10 29 TORSDOF 7