REMARK Name = BDB011250 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.502 0.108 1.080 0.00 0.00 +0.057 A ATOM 2 N LIG 1 0.628 -0.098 0.001 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.638 -0.120 0.511 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -2.030 -0.289 0.016 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.775 -0.320 1.328 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.902 -0.098 2.430 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -2.139 -0.036 3.624 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.585 0.005 1.867 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.743 0.174 2.247 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.147 -0.580 1.421 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -4.868 -1.061 0.388 0.00 0.00 +0.112 A ATOM 12 N LIG 1 -6.227 -1.327 0.468 0.00 0.00 -0.315 N ATOM 13 C LIG 1 -6.902 -1.854 -0.709 0.00 0.00 +0.152 C ATOM 14 C LIG 1 -6.963 -1.131 1.640 0.00 0.00 +0.270 A ATOM 15 O LIG 1 -8.162 -1.380 1.738 0.00 0.00 -0.266 OA ATOM 16 C LIG 1 -6.180 -0.581 2.789 0.00 0.00 +0.107 A ATOM 17 CL LIG 1 -7.011 -0.261 4.263 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 -4.869 -0.333 2.661 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.500 0.852 -0.877 0.00 0.00 -0.021 A ATOM 20 C LIG 1 -2.950 0.587 -2.183 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -3.392 1.623 -3.011 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.390 2.934 -2.543 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -3.930 4.207 -3.565 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -2.951 3.219 -1.253 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.510 2.184 -0.424 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 27 ATOM 26 C LIG 1 3.813 -0.839 0.744 0.00 0.00 +0.228 A ATOM 27 C LIG 1 2.956 0.220 0.972 0.00 0.00 +0.078 A ATOM 28 C LIG 1 3.594 1.427 1.128 0.00 0.00 +0.129 A ATOM 29 N LIG 1 4.930 1.592 1.041 0.00 0.00 -0.222 NA ATOM 30 C LIG 1 5.686 0.507 0.801 0.00 0.00 +0.220 A ATOM 31 N LIG 1 5.153 -0.716 0.642 0.00 0.00 -0.179 NA BRANCH 30 32 ATOM 32 N LIG 1 7.071 0.650 0.738 0.00 0.00 -0.306 N ATOM 33 C LIG 1 7.762 -0.415 0.032 0.00 0.00 +0.132 C ATOM 34 C LIG 1 7.531 2.008 0.495 0.00 0.00 +0.132 C ENDBRANCH 30 32 BRANCH 26 36 ATOM 35 C LIG 1 4.207 -3.142 0.530 0.00 0.00 +0.279 C ATOM 36 O LIG 1 3.247 -2.092 0.570 0.00 0.00 -0.479 OA ENDBRANCH 26 36 ENDBRANCH 1 27 BRANCH 2 37 ATOM 37 C LIG 1 1.046 -0.252 -1.395 0.00 0.00 +0.081 C ATOM 38 C LIG 1 0.910 1.051 -2.180 0.00 0.00 +0.030 C ATOM 39 C LIG 1 0.384 -1.431 -2.107 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 6