REMARK Name = BDB005722 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.276 -0.755 -0.668 0.00 0.00 +0.200 A ATOM 2 N LIG 1 -0.402 -0.057 0.154 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -0.907 1.226 0.310 0.00 0.00 +0.096 A ATOM 4 C LIG 1 -1.974 1.265 -0.586 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -2.691 2.441 -0.808 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -2.279 3.542 -0.085 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -1.280 3.504 0.826 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -0.591 2.357 1.075 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -2.207 0.039 -1.138 0.00 0.00 -0.214 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -2.932 4.864 -0.245 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -3.854 5.087 -1.196 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -4.218 4.488 -1.914 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -4.227 6.371 -1.081 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -5.042 6.936 -1.792 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -3.540 6.936 -0.041 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -2.692 5.909 0.480 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 0.376 2.444 2.156 0.00 0.00 +0.022 A ATOM 18 C LIG 1 1.455 3.337 2.103 0.00 0.00 +0.033 A ATOM 19 C LIG 1 2.352 3.409 3.164 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 3.697 4.473 3.099 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 2.140 2.595 4.265 0.00 0.00 +0.130 A ATOM 22 N LIG 1 1.099 1.736 4.374 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 0.234 1.703 3.331 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 -2.486 -2.802 -1.144 0.00 0.00 +0.144 C ATOM 25 N LIG 1 -1.199 -2.102 -0.854 0.00 0.00 -0.291 N ATOM 26 C LIG 1 -0.179 -2.592 -1.802 0.00 0.00 +0.109 C ATOM 27 C LIG 1 -0.771 -3.837 -2.445 0.00 0.00 +0.021 C ATOM 28 C LIG 1 -2.247 -3.504 -2.490 0.00 0.00 +0.032 C BRANCH 24 31 ATOM 29 C LIG 1 -3.591 -2.045 1.651 0.00 0.00 +0.174 C ATOM 30 N LIG 1 -3.362 -3.378 1.159 0.00 0.00 -0.251 N ATOM 31 C LIG 1 -2.873 -3.771 -0.060 0.00 0.00 +0.148 A ATOM 32 N LIG 1 -2.805 -5.091 -0.078 0.00 0.00 -0.217 NA ATOM 33 C LIG 1 -3.264 -5.451 1.155 0.00 0.00 +0.245 A ATOM 34 N LIG 1 -3.619 -4.439 1.947 0.00 0.00 -0.158 NA ENDBRANCH 24 31 ENDBRANCH 1 25 BRANCH 2 35 ATOM 35 C LIG 1 0.793 -0.625 0.757 0.00 0.00 +0.128 C BRANCH 35 36 ATOM 36 C LIG 1 2.061 -0.525 -0.117 0.00 0.00 +0.009 C ATOM 37 C LIG 1 3.137 -1.494 0.415 0.00 0.00 +0.005 C ATOM 38 C LIG 1 4.575 -1.028 0.177 0.00 0.00 +0.003 C ATOM 39 C LIG 1 4.758 -0.247 -1.126 0.00 0.00 -0.014 C ATOM 40 C LIG 1 4.607 -1.156 -2.350 0.00 0.00 +0.007 C ATOM 41 C LIG 1 3.808 0.961 -1.198 0.00 0.00 +0.003 C ATOM 42 C LIG 1 2.626 0.893 -0.225 0.00 0.00 +0.005 C ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 6