REMARK Name = BDB011224 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.759 -0.200 -1.145 0.00 0.00 +0.057 A ATOM 2 N LIG 1 0.865 0.571 -0.384 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.395 0.186 -0.740 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.798 0.550 -0.404 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.520 -0.354 -1.351 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.649 -1.104 -2.171 0.00 0.00 +0.253 C ATOM 7 O LIG 1 -1.891 -1.854 -3.102 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.326 -0.747 -1.734 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.013 -1.012 -2.000 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.937 -0.342 -1.481 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.702 -1.513 -1.677 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -4.134 -2.908 -1.661 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -6.098 -1.407 -1.851 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.743 -0.175 -1.779 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.996 0.967 -1.534 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -6.780 2.496 -1.427 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.611 0.889 -1.385 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.198 0.283 1.036 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.856 1.280 1.777 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.251 1.045 3.096 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.997 -0.191 3.686 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -3.480 -0.477 5.312 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -2.355 -1.196 2.968 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -1.962 -0.962 1.648 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 28 ATOM 25 C LIG 1 5.939 0.093 -1.026 0.00 0.00 +0.218 A ATOM 26 N LIG 1 5.333 -0.468 0.027 0.00 0.00 -0.179 NA ATOM 27 C LIG 1 3.989 -0.573 -0.024 0.00 0.00 +0.228 A ATOM 28 C LIG 1 3.218 -0.109 -1.074 0.00 0.00 +0.078 A ATOM 29 C LIG 1 3.948 0.448 -2.101 0.00 0.00 +0.129 A ATOM 30 N LIG 1 5.292 0.569 -2.096 0.00 0.00 -0.222 NA BRANCH 25 32 ATOM 31 C LIG 1 7.935 0.471 0.223 0.00 0.00 +0.128 C ATOM 32 N LIG 1 7.320 0.219 -1.060 0.00 0.00 -0.316 N ATOM 33 H LIG 1 7.520 0.901 -1.784 0.00 0.00 +0.149 HD ENDBRANCH 25 32 BRANCH 27 34 ATOM 34 O LIG 1 3.330 -1.162 1.041 0.00 0.00 -0.479 OA ATOM 35 C LIG 1 4.207 -1.744 2.000 0.00 0.00 +0.279 C ENDBRANCH 27 34 ENDBRANCH 1 28 BRANCH 2 36 ATOM 36 C LIG 1 1.253 1.643 0.536 0.00 0.00 +0.081 C ATOM 37 C LIG 1 0.578 2.978 0.215 0.00 0.00 +0.030 C ATOM 38 C LIG 1 1.076 1.263 2.005 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 6