REMARK Name = BDB022915 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.495 0.089 0.946 0.00 0.00 +0.220 A ATOM 2 N LIG 1 2.280 0.233 1.502 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 1.193 0.087 0.710 0.00 0.00 +0.067 A ATOM 4 C LIG 1 -0.161 0.249 1.368 0.00 0.00 +0.163 C ATOM 5 N LIG 1 -1.304 0.230 0.439 0.00 0.00 -0.292 N ATOM 6 C LIG 1 -1.179 -0.692 -0.702 0.00 0.00 +0.078 C ATOM 7 C LIG 1 0.093 -0.369 -1.508 0.00 0.00 +0.060 C ATOM 8 C LIG 1 -1.206 -2.160 -0.248 0.00 0.00 +0.028 C ATOM 9 C LIG 1 -2.475 0.806 0.917 0.00 0.00 +0.220 C ATOM 10 O LIG 1 -2.538 1.198 2.089 0.00 0.00 -0.275 OA ATOM 11 C LIG 1 1.297 -0.226 -0.632 0.00 0.00 -0.005 A ATOM 12 C LIG 1 2.580 -0.341 -1.114 0.00 0.00 +0.120 A ATOM 13 N LIG 1 3.678 -0.195 -0.352 0.00 0.00 -0.222 NA ENDROOT BRANCH 9 14 ATOM 14 C LIG 1 -3.687 1.046 0.010 0.00 0.00 +0.085 C ATOM 15 C LIG 1 -4.491 -0.224 -0.343 0.00 0.00 +0.045 C ATOM 16 C LIG 1 -5.077 -0.141 -1.779 0.00 0.00 +0.093 C ATOM 17 N LIG 1 -5.579 1.198 -2.099 0.00 0.00 -0.305 NA ATOM 18 C LIG 1 -6.318 1.223 -3.357 0.00 0.00 +0.104 C ATOM 19 C LIG 1 -4.555 2.245 -2.050 0.00 0.00 +0.085 C ATOM 20 C LIG 1 -3.320 1.883 -1.220 0.00 0.00 +0.029 C BRANCH 15 21 ATOM 21 C LIG 1 -5.521 -0.538 0.742 0.00 0.00 -0.042 A ATOM 22 C LIG 1 -6.802 0.033 0.750 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -7.713 -0.267 1.766 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -7.354 -1.133 2.794 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -6.081 -1.696 2.812 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -5.170 -1.399 1.796 0.00 0.00 +0.004 A ENDBRANCH 15 21 ENDBRANCH 9 14 BRANCH 1 27 ATOM 27 N LIG 1 4.566 0.258 1.824 0.00 0.00 -0.281 N ATOM 28 H LIG 1 4.173 0.469 2.733 0.00 0.00 +0.155 HD BRANCH 27 32 ATOM 29 N LIG 1 7.926 -0.023 0.842 0.00 0.00 -0.267 N ATOM 30 N LIG 1 8.126 0.258 2.147 0.00 0.00 -0.178 NA ATOM 31 C LIG 1 6.886 0.389 2.629 0.00 0.00 +0.157 A ATOM 32 C LIG 1 5.898 0.192 1.641 0.00 0.00 +0.071 A ATOM 33 C LIG 1 6.605 -0.074 0.496 0.00 0.00 +0.132 A BRANCH 29 35 ATOM 34 C LIG 1 9.930 1.012 -0.162 0.00 0.00 +0.032 C ATOM 35 C LIG 1 9.061 -0.239 -0.050 0.00 0.00 +0.101 C ATOM 36 C LIG 1 9.884 -1.454 0.377 0.00 0.00 +0.032 C ENDBRANCH 29 35 ENDBRANCH 27 32 ENDBRANCH 1 27 TORSDOF 5