REMARK Name = BDB006331 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.865 0.730 -0.839 0.00 0.00 +0.037 A ATOM 2 C LIG 1 1.431 -0.500 -1.356 0.00 0.00 +0.023 A ATOM 3 C LIG 1 0.286 -1.127 -0.813 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.399 -2.347 -1.105 0.00 0.00 -0.022 A ATOM 5 C LIG 1 -1.470 -2.441 -0.229 0.00 0.00 +0.020 A ATOM 6 N LIG 1 -1.467 -1.308 0.565 0.00 0.00 -0.339 N ATOM 7 C LIG 1 -2.500 -3.513 -0.110 0.00 0.00 +0.064 C ATOM 8 C LIG 1 -0.033 -3.342 -2.152 0.00 0.00 +0.046 C ATOM 9 C LIG 1 -0.397 -0.495 0.229 0.00 0.00 +0.050 A ATOM 10 C LIG 1 0.018 0.747 0.741 0.00 0.00 +0.027 A ATOM 11 C LIG 1 1.153 1.348 0.189 0.00 0.00 +0.015 A ENDROOT BRANCH 1 14 ATOM 12 N LIG 1 4.057 0.611 -1.891 0.00 0.00 -0.307 N ATOM 13 H LIG 1 4.025 -0.378 -1.688 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 3.067 1.423 -1.380 0.00 0.00 +0.244 C ATOM 15 O LIG 1 3.149 2.644 -1.326 0.00 0.00 -0.270 OA BRANCH 12 16 ATOM 16 C LIG 1 5.335 1.148 -2.302 0.00 0.00 +0.140 C BRANCH 16 21 ATOM 17 C LIG 1 7.439 1.464 0.862 0.00 0.00 +0.124 A ATOM 18 C LIG 1 8.301 0.371 0.733 0.00 0.00 +0.091 A ATOM 19 C LIG 1 8.207 -0.470 -0.380 0.00 0.00 +0.124 A ATOM 20 C LIG 1 7.249 -0.211 -1.364 0.00 0.00 +0.051 A ATOM 21 C LIG 1 6.384 0.884 -1.255 0.00 0.00 -0.023 A ATOM 22 C LIG 1 6.485 1.712 -0.129 0.00 0.00 +0.051 A BRANCH 17 24 ATOM 23 C LIG 1 8.374 2.166 2.937 0.00 0.00 +0.277 C ATOM 24 O LIG 1 7.422 2.357 1.899 0.00 0.00 -0.495 OA ENDBRANCH 17 24 BRANCH 19 25 ATOM 25 O LIG 1 8.982 -1.572 -0.624 0.00 0.00 -0.495 OA ATOM 26 C LIG 1 9.991 -1.878 0.330 0.00 0.00 +0.277 C ENDBRANCH 19 25 ENDBRANCH 16 21 ENDBRANCH 12 16 ENDBRANCH 1 14 BRANCH 6 27 ATOM 27 C LIG 1 -2.418 -1.026 1.641 0.00 0.00 +0.157 C BRANCH 27 28 ATOM 28 C LIG 1 -3.765 -0.565 1.135 0.00 0.00 -0.028 A ATOM 29 C LIG 1 -4.935 -1.183 1.596 0.00 0.00 +0.006 A ATOM 30 C LIG 1 -6.191 -0.753 1.157 0.00 0.00 +0.009 A ATOM 31 C LIG 1 -6.313 0.314 0.255 0.00 0.00 -0.017 A ATOM 32 C LIG 1 -5.141 0.936 -0.197 0.00 0.00 +0.009 A ATOM 33 C LIG 1 -3.884 0.508 0.241 0.00 0.00 +0.006 A BRANCH 31 34 ATOM 34 C LIG 1 -7.634 0.757 -0.218 0.00 0.00 -0.004 A ATOM 35 C LIG 1 -8.604 1.339 0.623 0.00 0.00 +0.067 A ATOM 36 C LIG 1 -9.880 1.666 0.137 0.00 0.00 +0.015 A ATOM 37 C LIG 1 -10.195 1.451 -1.203 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -9.243 0.901 -2.057 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -7.979 0.555 -1.569 0.00 0.00 +0.009 A BRANCH 35 40 ATOM 40 C LIG 1 -8.352 1.625 2.048 0.00 0.00 +0.337 C ATOM 41 O LIG 1 -9.072 1.304 2.975 0.00 0.00 -0.245 OA BRANCH 40 42 ATOM 42 O LIG 1 -7.258 2.385 2.218 0.00 0.00 -0.477 OA ATOM 43 H LIG 1 -7.204 2.525 3.185 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 35 40 ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 6 27 TORSDOF 10