REMARK Name = BDB012556 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.228 -0.158 0.280 0.00 0.00 -0.239 N ATOM 2 C LIG 1 0.358 0.974 1.042 0.00 0.00 +0.161 C ATOM 3 C LIG 1 1.759 0.863 0.580 0.00 0.00 +0.057 A ATOM 4 C LIG 1 1.956 -0.135 -0.330 0.00 0.00 +0.072 A ATOM 5 C LIG 1 3.308 -0.125 -0.721 0.00 0.00 +0.067 A ATOM 6 C LIG 1 3.873 0.946 -0.022 0.00 0.00 +0.099 A ATOM 7 N LIG 1 2.918 1.531 0.781 0.00 0.00 -0.350 N ATOM 8 C LIG 1 3.131 2.675 1.634 0.00 0.00 +0.148 C ATOM 9 C LIG 1 0.704 -0.808 -0.570 0.00 0.00 +0.255 C ATOM 10 O LIG 1 0.567 -1.746 -1.336 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 20 ATOM 11 C LIG 1 -4.632 0.199 2.583 0.00 0.00 +0.046 C ATOM 12 C LIG 1 -3.754 -0.441 1.553 0.00 0.00 -0.016 A ATOM 13 C LIG 1 -4.175 -1.466 0.700 0.00 0.00 +0.134 A ATOM 14 N LIG 1 -5.367 -2.126 0.555 0.00 0.00 -0.128 NA ATOM 15 N LIG 1 -5.225 -3.026 -0.415 0.00 0.00 -0.063 NA ATOM 16 N LIG 1 -3.958 -2.929 -0.873 0.00 0.00 -0.230 N ATOM 17 C LIG 1 -3.500 -3.778 -1.937 0.00 0.00 +0.176 C ATOM 18 C LIG 1 -3.259 -1.968 -0.206 0.00 0.00 +0.180 A ATOM 19 N LIG 1 -1.982 -1.591 -0.382 0.00 0.00 -0.211 NA ATOM 20 C LIG 1 -1.567 -0.599 0.428 0.00 0.00 +0.131 A ATOM 21 C LIG 1 -2.413 -0.023 1.391 0.00 0.00 +0.049 A ENDBRANCH 1 20 BRANCH 2 22 ATOM 22 C LIG 1 -0.249 2.330 0.722 0.00 0.00 -0.021 A ATOM 23 C LIG 1 -0.494 3.246 1.761 0.00 0.00 +0.007 A ATOM 24 C LIG 1 -1.039 4.503 1.489 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -1.338 4.861 0.177 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -2.008 6.410 -0.154 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 -1.094 3.973 -0.867 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -0.549 2.716 -0.597 0.00 0.00 +0.007 A ENDBRANCH 2 22 BRANCH 5 29 ATOM 29 C LIG 1 4.021 -0.936 -1.703 0.00 0.00 +0.248 C ATOM 30 N LIG 1 3.815 -2.315 -1.708 0.00 0.00 -0.304 N ATOM 31 C LIG 1 3.326 -3.086 -0.575 0.00 0.00 +0.132 C ATOM 32 C LIG 1 4.370 -3.086 -2.804 0.00 0.00 +0.132 C ATOM 33 O LIG 1 4.792 -0.394 -2.496 0.00 0.00 -0.270 OA ENDBRANCH 5 29 TORSDOF 3