REMARK Name = BDB050764 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.003 0.390 1.282 0.00 0.00 +0.031 A ATOM 2 C LIG 1 0.776 1.491 0.909 0.00 0.00 +0.024 A ATOM 3 C LIG 1 2.101 1.322 0.490 0.00 0.00 +0.013 A ATOM 4 C LIG 1 2.694 0.053 0.460 0.00 0.00 +0.017 A ATOM 5 C LIG 1 1.925 -1.044 0.865 0.00 0.00 +0.013 A ATOM 6 C LIG 1 0.597 -0.874 1.282 0.00 0.00 +0.024 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 4.086 -0.072 0.015 0.00 0.00 +0.139 A ATOM 8 N LIG 1 4.857 -1.202 0.160 0.00 0.00 -0.338 N ATOM 9 H LIG 1 4.559 -2.063 0.592 0.00 0.00 +0.167 HD ATOM 10 C LIG 1 6.104 -0.963 -0.361 0.00 0.00 +0.067 A ATOM 11 C LIG 1 6.051 0.358 -0.797 0.00 0.00 +0.102 A ATOM 12 C LIG 1 7.199 0.916 -1.389 0.00 0.00 +0.064 A ATOM 13 C LIG 1 8.354 0.122 -1.520 0.00 0.00 +0.015 A ATOM 14 C LIG 1 8.367 -1.200 -1.068 0.00 0.00 +0.003 A ATOM 15 C LIG 1 7.237 -1.772 -0.476 0.00 0.00 +0.028 A ATOM 16 N LIG 1 4.795 0.875 -0.570 0.00 0.00 -0.227 NA BRANCH 12 17 ATOM 17 C LIG 1 7.200 2.317 -1.851 0.00 0.00 +0.244 C ATOM 18 O LIG 1 6.726 3.238 -1.201 0.00 0.00 -0.270 OA ATOM 19 N LIG 1 7.785 2.545 -3.070 0.00 0.00 -0.325 N ATOM 20 H LIG 1 7.925 1.792 -3.729 0.00 0.00 +0.145 HD ATOM 21 H LIG 1 7.653 3.476 -3.443 0.00 0.00 +0.145 HD ENDBRANCH 12 17 ENDBRANCH 4 7 BRANCH 1 22 ATOM 22 N LIG 1 -1.321 0.612 1.756 0.00 0.00 -0.313 N ATOM 23 H LIG 1 -1.730 1.413 1.278 0.00 0.00 +0.152 HD BRANCH 22 36 ATOM 24 C LIG 1 -3.863 -0.738 -1.506 0.00 0.00 -0.047 A ATOM 25 C LIG 1 -3.031 -0.291 -0.471 0.00 0.00 +0.015 A ATOM 26 C LIG 1 -3.116 -0.826 0.841 0.00 0.00 +0.022 A ATOM 27 C LIG 1 -4.052 -1.844 1.096 0.00 0.00 +0.073 A ATOM 28 N LIG 1 -4.192 -2.428 2.295 0.00 0.00 -0.247 NA ATOM 29 C LIG 1 -3.412 -2.043 3.316 0.00 0.00 +0.073 A ATOM 30 C LIG 1 -2.442 -1.033 3.196 0.00 0.00 +0.022 A ATOM 31 C LIG 1 -1.668 -0.689 4.331 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -1.848 -1.334 5.552 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -2.806 -2.331 5.659 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -3.575 -2.672 4.544 0.00 0.00 +0.028 A ATOM 35 C LIG 1 -4.871 -2.276 0.063 0.00 0.00 +0.028 A ATOM 36 C LIG 1 -2.307 -0.410 1.930 0.00 0.00 +0.050 A ATOM 37 C LIG 1 -4.790 -1.738 -1.224 0.00 0.00 +0.006 A BRANCH 24 38 ATOM 38 C LIG 1 -3.755 -0.150 -2.890 0.00 0.00 +0.035 C BRANCH 38 39 ATOM 39 C LIG 1 -4.270 1.290 -2.993 0.00 0.00 +0.004 C BRANCH 39 41 ATOM 40 C LIG 1 -6.265 2.831 -2.980 0.00 0.00 +0.004 C ATOM 41 C LIG 1 -5.782 1.402 -2.786 0.00 0.00 -0.003 C ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 24 38 ENDBRANCH 22 36 ENDBRANCH 1 22 TORSDOF 7