REMARK Name = BDB010554 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.413 0.115 0.118 0.00 0.00 -0.309 N ATOM 2 C LIG 1 0.191 1.451 -0.150 0.00 0.00 +0.115 A ATOM 3 C LIG 1 1.342 1.852 -0.809 0.00 0.00 +0.184 A ATOM 4 N LIG 1 1.556 3.090 -1.279 0.00 0.00 -0.203 NA ATOM 5 C LIG 1 0.534 3.915 -1.049 0.00 0.00 +0.202 A ATOM 6 N LIG 1 -0.630 3.635 -0.418 0.00 0.00 -0.222 NA ATOM 7 N LIG 1 2.235 0.832 -0.925 0.00 0.00 -0.195 NA ATOM 8 C LIG 1 -0.821 2.381 0.055 0.00 0.00 +0.101 A ATOM 9 C LIG 1 1.680 -0.205 -0.348 0.00 0.00 +0.199 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 0.663 5.309 -1.530 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -0.341 6.173 -1.305 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -1.208 5.987 -0.828 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 0.027 7.346 -1.835 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -0.632 8.373 -1.826 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 1.273 7.199 -2.392 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 1.657 5.836 -2.168 0.00 0.00 -0.051 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 -2.084 2.140 0.735 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -2.158 2.137 2.137 0.00 0.00 +0.030 A ATOM 19 C LIG 1 -3.377 1.913 2.778 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 -3.442 1.885 4.497 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -4.539 1.707 2.039 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -4.485 1.731 0.647 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -3.267 1.953 0.001 0.00 0.00 +0.010 A ENDBRANCH 8 17 BRANCH 9 24 ATOM 24 N LIG 1 2.202 -1.447 -0.232 0.00 0.00 -0.306 N ATOM 25 H LIG 1 1.778 -2.096 0.421 0.00 0.00 +0.150 HD BRANCH 24 26 ATOM 26 CA LIG 1 3.650 -1.717 -0.323 0.00 0.00 +0.129 C BRANCH 26 27 ATOM 27 C LIG 1 4.332 -1.389 0.997 0.00 0.00 -0.025 A ATOM 28 C LIG 1 4.731 -0.087 1.329 0.00 0.00 +0.005 A ATOM 29 C LIG 1 5.329 0.188 2.562 0.00 0.00 +0.000 A ATOM 30 C LIG 1 5.530 -0.833 3.486 0.00 0.00 +0.000 A ATOM 31 C LIG 1 5.130 -2.131 3.180 0.00 0.00 +0.000 A ATOM 32 C LIG 1 4.533 -2.406 1.948 0.00 0.00 +0.005 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 4.351 -1.260 -1.630 0.00 0.00 +0.182 C BRANCH 33 34 ATOM 34 O LIG 1 4.605 0.133 -1.763 0.00 0.00 -0.393 OA ATOM 35 H LIG 1 3.745 0.580 -1.597 0.00 0.00 +0.209 HD ENDBRANCH 33 34 ENDBRANCH 26 33 ENDBRANCH 24 26 ENDBRANCH 9 24 BRANCH 1 36 ATOM 36 C LIG 1 -0.510 -0.792 0.779 0.00 0.00 +0.128 C BRANCH 36 41 ATOM 37 C LIG 1 -4.286 -4.245 -2.075 0.00 0.00 +0.007 C ATOM 38 C LIG 1 -3.190 -3.671 -1.180 0.00 0.00 -0.014 C ATOM 39 C LIG 1 -3.776 -2.663 -0.184 0.00 0.00 +0.003 C ATOM 40 C LIG 1 -2.689 -2.042 0.690 0.00 0.00 +0.005 C ATOM 41 C LIG 1 -1.586 -1.380 -0.151 0.00 0.00 +0.009 C ATOM 42 C LIG 1 -1.001 -2.390 -1.152 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -2.087 -3.020 -2.023 0.00 0.00 +0.003 C ENDBRANCH 36 41 ENDBRANCH 1 36 TORSDOF 9