REMARK Name = BDB006445 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.106 -2.807 3.639 0.00 0.00 +0.046 C ATOM 2 C LIG 1 -0.058 -2.314 2.242 0.00 0.00 -0.022 A ATOM 3 C LIG 1 0.817 -1.423 1.547 0.00 0.00 +0.004 A ATOM 4 C LIG 1 0.288 -1.216 0.271 0.00 0.00 +0.050 A ATOM 5 C LIG 1 0.913 -0.368 -0.661 0.00 0.00 +0.027 A ATOM 6 C LIG 1 2.103 0.268 -0.291 0.00 0.00 +0.015 A ATOM 7 C LIG 1 2.663 0.061 0.971 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -0.878 -1.960 0.191 0.00 0.00 -0.339 N ATOM 9 C LIG 1 2.018 -0.769 1.899 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -1.092 -2.639 1.376 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -2.269 -3.527 1.603 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 3.930 0.724 1.386 0.00 0.00 +0.245 C ATOM 13 N LIG 1 4.828 1.006 0.378 0.00 0.00 -0.305 N ATOM 14 H LIG 1 4.693 0.573 -0.525 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 4.149 0.958 2.569 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 6.141 1.561 0.666 0.00 0.00 +0.100 C ATOM 17 C LIG 1 6.056 3.045 1.038 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 7.060 1.312 -0.516 0.00 0.00 -0.025 A ATOM 19 C LIG 1 8.028 0.304 -0.446 0.00 0.00 +0.025 A ATOM 20 C LIG 1 8.837 0.073 -1.548 0.00 0.00 +0.111 A ATOM 21 N LIG 1 8.745 0.763 -2.704 0.00 0.00 -0.263 NA ATOM 22 C LIG 1 7.803 1.727 -2.760 0.00 0.00 +0.111 A ATOM 23 C LIG 1 6.946 2.030 -1.712 0.00 0.00 +0.025 A ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 24 ATOM 24 C LIG 1 -1.724 -2.053 -1.000 0.00 0.00 +0.157 C BRANCH 24 25 ATOM 25 C LIG 1 -3.009 -1.267 -0.885 0.00 0.00 -0.028 A ATOM 26 C LIG 1 -4.220 -1.852 -1.281 0.00 0.00 +0.006 A ATOM 27 C LIG 1 -5.418 -1.134 -1.211 0.00 0.00 +0.009 A ATOM 28 C LIG 1 -5.444 0.193 -0.755 0.00 0.00 -0.018 A ATOM 29 C LIG 1 -4.227 0.777 -0.374 0.00 0.00 +0.009 A ATOM 30 C LIG 1 -3.026 0.062 -0.443 0.00 0.00 +0.006 A BRANCH 28 31 ATOM 31 C LIG 1 -6.706 0.946 -0.682 0.00 0.00 -0.018 A ATOM 32 C LIG 1 -7.814 0.436 0.015 0.00 0.00 +0.008 A ATOM 33 C LIG 1 -9.013 1.151 0.086 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -9.125 2.390 -0.541 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -8.039 2.913 -1.238 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -6.840 2.198 -1.306 0.00 0.00 +0.008 A ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 8 24 TORSDOF 6