REMARK Name = BDB050087 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.169 -1.508 0.529 0.00 0.00 -0.029 C ATOM 2 C LIG 1 -3.369 -2.548 1.618 0.00 0.00 +0.056 C ATOM 3 C LIG 1 -4.779 -3.181 1.595 0.00 0.00 +0.076 C ATOM 4 N LIG 1 -5.785 -2.093 1.517 0.00 0.00 -0.303 NA ATOM 5 H LIG 1 -6.706 -2.534 1.569 0.00 0.00 +0.123 HD ATOM 6 C LIG 1 -5.664 -1.494 0.160 0.00 0.00 +0.107 C ATOM 7 C LIG 1 -6.150 -2.510 -0.913 0.00 0.00 +0.131 C ATOM 8 N LIG 1 -5.975 -3.920 -0.523 0.00 0.00 -0.298 N ATOM 9 C LIG 1 -6.448 -4.972 -1.302 0.00 0.00 +0.213 C ATOM 10 O LIG 1 -6.108 -6.140 -1.115 0.00 0.00 -0.276 OA ATOM 11 C LIG 1 -7.431 -4.629 -2.393 0.00 0.00 +0.109 C ATOM 12 C LIG 1 -4.919 -4.226 0.450 0.00 0.00 +0.126 C ATOM 13 C LIG 1 -4.252 -1.018 -0.116 0.00 0.00 +0.036 C ENDROOT BRANCH 1 17 ATOM 14 C LIG 1 0.914 -0.423 -0.279 0.00 0.00 +0.121 A ATOM 15 C LIG 1 0.077 -0.829 -1.317 0.00 0.00 +0.046 A ATOM 16 C LIG 1 -1.253 -1.180 -1.053 0.00 0.00 +0.012 A ATOM 17 C LIG 1 -1.771 -1.120 0.248 0.00 0.00 -0.021 A ATOM 18 C LIG 1 -0.920 -0.719 1.284 0.00 0.00 +0.012 A ATOM 19 C LIG 1 0.407 -0.369 1.019 0.00 0.00 +0.046 A BRANCH 14 20 ATOM 20 O LIG 1 2.227 -0.062 -0.397 0.00 0.00 -0.492 OA BRANCH 20 21 ATOM 21 C LIG 1 2.814 -0.159 -1.694 0.00 0.00 +0.231 C BRANCH 21 22 ATOM 22 C LIG 1 4.290 0.209 -1.593 0.00 0.00 +0.069 C BRANCH 22 23 ATOM 23 C LIG 1 5.056 -0.763 -0.699 0.00 0.00 +0.163 C BRANCH 23 24 ATOM 24 O LIG 1 6.464 -0.543 -0.787 0.00 0.00 -0.375 OA BRANCH 24 25 ATOM 25 C LIG 1 6.916 0.540 0.033 0.00 0.00 +0.198 C BRANCH 25 27 ATOM 26 C LIG 1 9.040 1.735 0.703 0.00 0.00 +0.125 A ATOM 27 C LIG 1 8.424 0.678 0.002 0.00 0.00 +0.020 A ATOM 28 C LIG 1 9.230 -0.234 -0.701 0.00 0.00 +0.009 A ATOM 29 C LIG 1 10.617 -0.101 -0.712 0.00 0.00 +0.001 A ATOM 30 C LIG 1 11.218 0.944 -0.018 0.00 0.00 +0.004 A ATOM 31 C LIG 1 10.434 1.859 0.687 0.00 0.00 +0.046 A BRANCH 26 33 ATOM 32 C LIG 1 8.775 3.648 2.106 0.00 0.00 +0.277 C ATOM 33 O LIG 1 8.190 2.586 1.363 0.00 0.00 -0.495 OA ENDBRANCH 26 33 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 14 20 ENDBRANCH 1 17 BRANCH 13 34 ATOM 34 C LIG 1 -4.172 0.037 -1.157 0.00 0.00 +0.242 C ATOM 35 N LIG 1 -3.979 1.323 -0.758 0.00 0.00 -0.307 N ATOM 36 H LIG 1 -3.886 1.986 -1.517 0.00 0.00 +0.149 HD ATOM 37 O LIG 1 -4.330 -0.248 -2.341 0.00 0.00 -0.270 OA BRANCH 35 38 ATOM 38 C LIG 1 -3.822 1.815 0.594 0.00 0.00 +0.139 C BRANCH 38 39 ATOM 39 C LIG 1 -3.985 3.311 0.637 0.00 0.00 -0.030 A ATOM 40 C LIG 1 -2.865 4.152 0.573 0.00 0.00 +0.005 A ATOM 41 C LIG 1 -3.022 5.539 0.588 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -4.297 6.097 0.659 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -5.418 5.271 0.706 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -5.264 3.884 0.691 0.00 0.00 +0.005 A ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 13 34 TORSDOF 12