REMARK Name = BDB005908 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.054 0.231 -0.581 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -1.627 1.435 -0.200 0.00 0.00 +0.096 A ATOM 3 C LIG 1 -2.642 1.049 0.676 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -3.421 2.002 1.328 0.00 0.00 +0.061 A ATOM 5 C LIG 1 -3.110 3.315 1.039 0.00 0.00 +0.112 A ATOM 6 N LIG 1 -2.137 3.717 0.179 0.00 0.00 -0.241 NA ATOM 7 N LIG 1 -2.729 -0.311 0.767 0.00 0.00 -0.214 NA ATOM 8 C LIG 1 -1.385 2.788 -0.467 0.00 0.00 +0.099 A ATOM 9 C LIG 1 -1.808 -0.791 -0.033 0.00 0.00 +0.200 A ENDROOT BRANCH 9 10 ATOM 10 N LIG 1 -1.545 -2.106 -0.276 0.00 0.00 -0.293 N ATOM 11 C LIG 1 -2.015 -3.042 0.771 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -1.881 -4.483 0.260 0.00 0.00 +0.139 C ATOM 13 C LIG 1 -2.093 -5.302 1.521 0.00 0.00 +0.033 C ATOM 14 C LIG 1 -1.429 -4.470 2.626 0.00 0.00 +0.004 C ATOM 15 O LIG 1 -2.809 -4.783 -0.780 0.00 0.00 -0.373 OA ATOM 16 C LIG 1 -3.068 -3.626 -1.603 0.00 0.00 +0.179 C ATOM 17 C LIG 1 -1.154 -3.083 2.024 0.00 0.00 +0.025 C ATOM 18 C LIG 1 -1.909 -2.601 -1.641 0.00 0.00 +0.136 C ENDBRANCH 9 10 BRANCH 5 19 ATOM 19 C LIG 1 -3.866 4.406 1.677 0.00 0.00 +0.201 A ATOM 20 N LIG 1 -3.561 5.675 1.377 0.00 0.00 -0.270 N ATOM 21 H LIG 1 -2.849 5.990 0.738 0.00 0.00 +0.174 HD ATOM 22 C LIG 1 -4.389 6.452 2.086 0.00 0.00 +0.440 A ATOM 23 O LIG 1 -4.416 7.671 2.077 0.00 0.00 -0.221 OA ATOM 24 O LIG 1 -5.211 5.640 2.831 0.00 0.00 -0.295 OA ATOM 25 N LIG 1 -4.830 4.291 2.529 0.00 0.00 -0.053 NA ENDBRANCH 5 19 BRANCH 8 26 ATOM 26 C LIG 1 -0.401 3.309 -1.398 0.00 0.00 +0.022 A ATOM 27 C LIG 1 0.772 3.932 -0.952 0.00 0.00 +0.033 A ATOM 28 C LIG 1 1.695 4.413 -1.876 0.00 0.00 +0.060 A ATOM 29 CL LIG 1 3.151 5.151 -1.349 0.00 0.00 -0.082 Cl ATOM 30 C LIG 1 1.415 4.271 -3.226 0.00 0.00 +0.130 A ATOM 31 N LIG 1 0.286 3.693 -3.701 0.00 0.00 -0.261 NA ATOM 32 C LIG 1 -0.598 3.245 -2.777 0.00 0.00 +0.120 A ENDBRANCH 8 26 BRANCH 1 33 ATOM 33 C LIG 1 0.178 0.057 -1.334 0.00 0.00 +0.128 C BRANCH 33 37 ATOM 34 C LIG 1 4.047 -1.272 -0.202 0.00 0.00 -0.011 C ATOM 35 C LIG 1 3.492 -0.788 -1.559 0.00 0.00 +0.004 C ATOM 36 C LIG 1 2.680 0.496 -1.425 0.00 0.00 +0.005 C ATOM 37 C LIG 1 1.453 0.319 -0.506 0.00 0.00 +0.009 C ATOM 38 C LIG 1 1.674 -0.786 0.545 0.00 0.00 +0.005 C ATOM 39 C LIG 1 3.135 -0.864 0.972 0.00 0.00 +0.004 C BRANCH 34 41 ATOM 40 C LIG 1 6.143 -1.337 1.266 0.00 0.00 +0.004 C ATOM 41 C LIG 1 5.494 -0.782 0.005 0.00 0.00 -0.000 C ENDBRANCH 34 41 ENDBRANCH 33 37 ENDBRANCH 1 33 TORSDOF 6