REMARK Name = BDB025538 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.047 -0.233 -2.200 0.00 0.00 +0.241 C ATOM 2 N LIG 1 -1.602 1.090 -2.269 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.841 1.889 -1.298 0.00 0.00 +0.164 C ATOM 4 C LIG 1 -1.892 2.768 -0.643 0.00 0.00 +0.065 C ATOM 5 C LIG 1 -2.746 3.169 -1.855 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -2.584 2.010 -2.870 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -2.773 -0.655 -3.108 0.00 0.00 -0.273 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 0.318 1.383 -0.436 0.00 0.00 +0.234 C ATOM 9 N LIG 1 1.252 0.648 -1.138 0.00 0.00 -0.302 N ATOM 10 H LIG 1 1.015 0.288 -2.055 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 0.494 1.723 0.730 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 2.486 0.167 -0.495 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 C LIG 1 2.115 -1.124 0.256 0.00 0.00 +0.231 C ATOM 14 O LIG 1 2.192 -2.251 -0.227 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 1.537 -0.925 1.479 0.00 0.00 -0.328 N ATOM 16 H LIG 1 1.117 -1.727 1.931 0.00 0.00 +0.145 HD ATOM 17 H LIG 1 1.114 -0.021 1.692 0.00 0.00 +0.145 HD ENDBRANCH 12 13 BRANCH 12 18 ATOM 18 C LIG 1 3.569 -0.077 -1.554 0.00 0.00 +0.067 C BRANCH 18 19 ATOM 19 C LIG 1 4.951 -0.229 -0.969 0.00 0.00 -0.045 A ATOM 20 C LIG 1 5.722 0.900 -0.666 0.00 0.00 +0.004 A ATOM 21 C LIG 1 7.006 0.759 -0.130 0.00 0.00 +0.009 A ATOM 22 C LIG 1 7.551 -0.510 0.119 0.00 0.00 -0.018 A ATOM 23 C LIG 1 6.767 -1.633 -0.178 0.00 0.00 +0.009 A ATOM 24 C LIG 1 5.482 -1.497 -0.713 0.00 0.00 +0.004 A BRANCH 22 25 ATOM 25 C LIG 1 8.908 -0.654 0.668 0.00 0.00 -0.018 A ATOM 26 C LIG 1 9.894 -1.373 -0.026 0.00 0.00 +0.008 A ATOM 27 C LIG 1 11.185 -1.507 0.490 0.00 0.00 +0.001 A ATOM 28 C LIG 1 11.510 -0.925 1.713 0.00 0.00 +0.000 A ATOM 29 C LIG 1 10.546 -0.209 2.418 0.00 0.00 +0.001 A ATOM 30 C LIG 1 9.256 -0.074 1.898 0.00 0.00 +0.008 A ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 31 ATOM 31 O LIG 1 -2.275 4.404 -2.393 0.00 0.00 -0.390 OA ATOM 32 H LIG 1 -1.421 4.268 -2.834 0.00 0.00 +0.210 HD ENDBRANCH 5 31 BRANCH 1 33 ATOM 33 C LIG 1 -1.702 -1.141 -1.006 0.00 0.00 +0.200 C BRANCH 33 37 ATOM 34 C LIG 1 -4.127 -0.149 1.440 0.00 0.00 +0.090 A ATOM 35 N LIG 1 -2.962 -0.139 2.145 0.00 0.00 -0.134 NA ATOM 36 N LIG 1 -1.991 -0.515 1.322 0.00 0.00 -0.065 NA ATOM 37 N LIG 1 -2.547 -0.762 0.118 0.00 0.00 -0.239 N ATOM 38 C LIG 1 -3.892 -0.531 0.144 0.00 0.00 +0.135 A BRANCH 34 39 ATOM 39 C LIG 1 -5.514 0.269 2.026 0.00 0.00 +0.032 C ATOM 40 C LIG 1 -5.944 -0.459 3.289 0.00 0.00 +0.016 C ATOM 41 C LIG 1 -6.618 -0.776 1.985 0.00 0.00 +0.016 C BRANCH 39 42 ATOM 42 C LIG 1 -5.825 1.745 1.861 0.00 0.00 +0.117 C BRANCH 42 45 ATOM 43 C LIG 1 -9.130 3.550 2.196 0.00 0.00 +0.109 C ATOM 44 C LIG 1 -7.761 3.238 1.654 0.00 0.00 +0.210 C ATOM 45 N LIG 1 -7.193 2.102 2.181 0.00 0.00 -0.315 N ATOM 46 H LIG 1 -7.590 1.730 3.033 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 -7.212 3.953 0.823 0.00 0.00 -0.276 OA ENDBRANCH 42 45 ENDBRANCH 39 42 ENDBRANCH 34 39 ENDBRANCH 33 37 BRANCH 33 48 ATOM 48 C LIG 1 -1.720 -2.691 -1.296 0.00 0.00 -0.007 C ATOM 49 C LIG 1 -0.747 -3.007 -2.453 0.00 0.00 +0.013 C ATOM 50 C LIG 1 -1.221 -3.463 -0.050 0.00 0.00 +0.013 C ATOM 51 C LIG 1 -3.107 -3.267 -1.649 0.00 0.00 +0.013 C ENDBRANCH 33 48 ENDBRANCH 1 33 TORSDOF 13