REMARK Name = BDB054866 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.197 -1.388 0.279 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -0.110 -2.147 1.375 0.00 0.00 -0.263 N ATOM 3 H LIG 1 0.541 -2.476 2.083 0.00 0.00 +0.190 HD ATOM 4 N LIG 1 -1.416 -2.446 1.478 0.00 0.00 -0.172 NA ATOM 5 C LIG 1 -1.973 -1.894 0.386 0.00 0.00 +0.094 A ATOM 6 C LIG 1 -0.993 -1.205 -0.384 0.00 0.00 +0.073 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -3.405 -2.026 0.106 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -4.319 -2.181 1.156 0.00 0.00 +0.010 A ATOM 9 C LIG 1 -5.687 -2.311 0.898 0.00 0.00 +0.006 A ATOM 10 C LIG 1 -6.168 -2.307 -0.418 0.00 0.00 -0.030 A ATOM 11 C LIG 1 -5.256 -2.146 -1.470 0.00 0.00 +0.006 A ATOM 12 C LIG 1 -3.888 -2.007 -1.210 0.00 0.00 +0.010 A BRANCH 10 13 ATOM 13 C LIG 1 -7.644 -2.444 -0.684 0.00 0.00 +0.142 C BRANCH 13 14 ATOM 14 N LIG 1 -8.274 -1.153 -0.807 0.00 0.00 -0.277 N ATOM 15 H LIG 1 -8.177 -0.627 -1.662 0.00 0.00 +0.152 HD ATOM 16 C LIG 1 -8.781 -0.482 0.268 0.00 0.00 +0.406 C ATOM 17 O LIG 1 -8.863 -0.941 1.399 0.00 0.00 -0.226 OA BRANCH 16 18 ATOM 18 O LIG 1 -9.181 0.780 -0.139 0.00 0.00 -0.412 OA BRANCH 18 19 ATOM 19 C LIG 1 -9.733 1.550 0.887 0.00 0.00 +0.133 A ATOM 20 C LIG 1 -11.088 1.426 1.188 0.00 0.00 +0.046 A ATOM 21 C LIG 1 -11.640 2.234 2.182 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -10.841 3.163 2.852 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -9.488 3.291 2.528 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -8.929 2.486 1.535 0.00 0.00 +0.046 A ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 5 7 BRANCH 1 26 ATOM 25 C LIG 1 2.555 -1.228 0.773 0.00 0.00 +0.249 C ATOM 26 N LIG 1 1.465 -0.937 -0.033 0.00 0.00 -0.267 N ATOM 27 H LIG 1 1.559 -0.310 -0.820 0.00 0.00 +0.157 HD ATOM 28 O LIG 1 2.498 -1.887 1.809 0.00 0.00 -0.270 OA BRANCH 25 32 ATOM 29 C LIG 1 6.418 0.348 -0.428 0.00 0.00 +0.030 A ATOM 30 C LIG 1 5.422 0.064 -1.378 0.00 0.00 +0.024 A ATOM 31 C LIG 1 4.165 -0.445 -1.017 0.00 0.00 +0.015 A ATOM 32 C LIG 1 3.865 -0.677 0.325 0.00 0.00 +0.037 A ATOM 33 C LIG 1 4.840 -0.417 1.289 0.00 0.00 +0.015 A ATOM 34 C LIG 1 6.089 0.095 0.913 0.00 0.00 +0.024 A BRANCH 29 39 ATOM 35 C LIG 1 11.747 1.461 -1.114 0.00 0.00 +0.105 C ATOM 36 N LIG 1 10.399 1.774 -1.581 0.00 0.00 -0.302 NA ATOM 37 C LIG 1 9.583 2.405 -0.521 0.00 0.00 +0.103 C ATOM 38 C LIG 1 8.560 1.479 0.179 0.00 0.00 +0.120 C ATOM 39 N LIG 1 7.651 0.856 -0.798 0.00 0.00 -0.327 N ATOM 40 C LIG 1 8.197 0.646 -2.151 0.00 0.00 +0.120 C ATOM 41 C LIG 1 9.742 0.564 -2.118 0.00 0.00 +0.103 C ENDBRANCH 29 39 ENDBRANCH 25 32 ENDBRANCH 1 26 TORSDOF 8