REMARK Name = BDB011252 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.678 -0.974 0.293 0.00 0.00 +0.057 A ATOM 2 N LIG 1 0.827 0.056 -0.139 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.426 -0.476 -0.239 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.794 -0.029 -0.620 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.510 -1.348 -0.578 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.677 -2.401 -0.122 0.00 0.00 +0.253 C ATOM 7 O LIG 1 -1.920 -3.581 0.067 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.381 -1.807 0.057 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.921 -2.138 0.418 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.869 -1.505 -0.991 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -4.538 -0.485 -1.688 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -5.872 -0.633 -2.087 0.00 0.00 +0.078 A ATOM 13 CL LIG 1 -6.642 0.651 -2.939 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 -6.559 -1.805 -1.800 0.00 0.00 +0.142 A ATOM 15 F LIG 1 -7.836 -1.966 -2.174 0.00 0.00 -0.204 F ATOM 16 C LIG 1 -5.923 -2.832 -1.120 0.00 0.00 +0.041 A ATOM 17 C LIG 1 -4.588 -2.682 -0.721 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.393 0.977 0.354 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.548 0.677 1.721 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.106 1.608 2.600 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.518 2.849 2.125 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -4.203 3.997 3.207 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -3.379 3.167 0.776 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.820 2.237 -0.104 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 28 ATOM 25 C LIG 1 5.751 -0.581 1.108 0.00 0.00 +0.321 A ATOM 26 N LIG 1 5.395 -0.570 -0.181 0.00 0.00 -0.159 NA ATOM 27 C LIG 1 4.078 -0.705 -0.433 0.00 0.00 +0.230 A ATOM 28 C LIG 1 3.110 -0.828 0.552 0.00 0.00 +0.078 A ATOM 29 C LIG 1 3.604 -0.832 1.840 0.00 0.00 +0.131 A ATOM 30 N LIG 1 4.911 -0.705 2.149 0.00 0.00 -0.202 NA BRANCH 25 32 ATOM 31 C LIG 1 7.454 -0.506 2.704 0.00 0.00 +0.280 C ATOM 32 O LIG 1 7.103 -0.439 1.329 0.00 0.00 -0.466 OA ENDBRANCH 25 32 BRANCH 27 33 ATOM 33 O LIG 1 3.648 -0.693 -1.750 0.00 0.00 -0.479 OA ATOM 34 C LIG 1 4.714 -0.681 -2.694 0.00 0.00 +0.279 C ENDBRANCH 27 33 ENDBRANCH 1 28 BRANCH 2 35 ATOM 35 C LIG 1 1.251 1.431 -0.413 0.00 0.00 +0.081 C ATOM 36 C LIG 1 0.968 2.363 0.763 0.00 0.00 +0.030 C ATOM 37 C LIG 1 0.719 1.986 -1.734 0.00 0.00 +0.030 C ENDBRANCH 2 35 TORSDOF 6