REMARK Name = BDB053581 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.792 0.269 -0.014 0.00 0.00 -0.295 N ATOM 2 H LIG 1 2.364 -0.637 -0.144 0.00 0.00 +0.151 HD ATOM 3 C LIG 1 2.251 0.990 1.020 0.00 0.00 +0.302 C ATOM 4 N LIG 1 0.886 0.784 1.206 0.00 0.00 -0.285 N ATOM 5 C LIG 1 -0.013 0.462 0.086 0.00 0.00 +0.116 C ATOM 6 C LIG 1 -1.297 -0.249 0.555 0.00 0.00 +0.043 C ATOM 7 C LIG 1 -1.978 0.603 1.638 0.00 0.00 +0.010 C ATOM 8 C LIG 1 -1.013 0.876 2.790 0.00 0.00 +0.019 C ATOM 9 C LIG 1 0.271 1.533 2.298 0.00 0.00 +0.109 C ATOM 10 O LIG 1 2.923 1.745 1.716 0.00 0.00 -0.253 OA ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 4.226 0.338 -0.326 0.00 0.00 +0.088 C BRANCH 11 12 ATOM 12 C LIG 1 4.448 -0.042 -1.812 0.00 0.00 +0.103 C BRANCH 12 14 ATOM 13 C LIG 1 4.023 2.037 -2.990 0.00 0.00 +0.101 C ATOM 14 N LIG 1 3.554 0.679 -2.738 0.00 0.00 -0.317 NA ATOM 15 H LIG 1 2.640 0.741 -2.282 0.00 0.00 +0.122 HD ENDBRANCH 12 14 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 5.020 -0.568 0.638 0.00 0.00 +0.027 C BRANCH 16 17 ATOM 17 C LIG 1 6.551 -0.584 0.444 0.00 0.00 -0.009 C ATOM 18 C LIG 1 7.186 -1.561 1.451 0.00 0.00 +0.003 C ATOM 19 C LIG 1 8.707 -1.596 1.333 0.00 0.00 +0.000 C ATOM 20 C LIG 1 9.311 -0.204 1.478 0.00 0.00 +0.000 C ATOM 21 C LIG 1 8.698 0.773 0.482 0.00 0.00 +0.000 C ATOM 22 C LIG 1 7.175 0.813 0.588 0.00 0.00 +0.003 C ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 1 11 BRANCH 6 23 ATOM 23 C LIG 1 -2.227 -0.691 -0.629 0.00 0.00 +0.099 C BRANCH 23 24 ATOM 24 C LIG 1 -2.710 0.486 -1.500 0.00 0.00 +0.026 A ATOM 25 C LIG 1 -3.900 1.211 -1.273 0.00 0.00 +0.134 A ATOM 26 C LIG 1 -4.313 2.210 -2.172 0.00 0.00 +0.046 A ATOM 27 C LIG 1 -3.519 2.565 -3.259 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -2.314 1.912 -3.467 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -1.920 0.887 -2.605 0.00 0.00 +0.010 A BRANCH 25 30 ATOM 30 O LIG 1 -4.695 0.860 -0.204 0.00 0.00 -0.456 OA BRANCH 30 31 ATOM 31 C LIG 1 -5.385 1.832 0.484 0.00 0.00 +0.128 A ATOM 32 C LIG 1 -4.830 3.061 0.851 0.00 0.00 +0.046 A ATOM 33 C LIG 1 -5.587 3.972 1.591 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -6.888 3.648 1.978 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -7.432 2.412 1.631 0.00 0.00 +0.004 A ATOM 36 C LIG 1 -6.678 1.501 0.891 0.00 0.00 +0.046 A ENDBRANCH 30 31 ENDBRANCH 25 30 ENDBRANCH 23 24 BRANCH 23 37 ATOM 37 O LIG 1 -1.402 -1.554 -1.455 0.00 0.00 -0.384 OA ATOM 38 H LIG 1 -1.889 -1.707 -2.284 0.00 0.00 +0.211 HD ENDBRANCH 23 37 BRANCH 23 39 ATOM 39 C LIG 1 -3.338 -1.652 -0.098 0.00 0.00 +0.040 C BRANCH 39 40 ATOM 40 C LIG 1 -4.217 -2.296 -1.185 0.00 0.00 +0.005 C BRANCH 40 41 ATOM 41 C LIG 1 -5.438 -3.025 -0.617 0.00 0.00 +0.028 C BRANCH 41 42 ATOM 42 C LIG 1 -5.085 -4.219 0.268 0.00 0.00 +0.159 C BRANCH 42 43 ATOM 43 O LIG 1 -6.266 -4.856 0.758 0.00 0.00 -0.383 OA ATOM 44 C LIG 1 -6.817 -5.793 -0.157 0.00 0.00 +0.193 C ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 23 39 ENDBRANCH 6 23 TORSDOF 15