REMARK Name = BDB022716 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.061 -1.716 -0.470 0.00 0.00 +0.141 C ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 3.906 0.007 -1.480 0.00 0.00 +0.146 A ATOM 3 N LIG 1 3.012 -0.415 -2.486 0.00 0.00 -0.125 N ATOM 4 O LIG 1 3.332 -0.288 -3.719 0.00 0.00 -0.163 OA ATOM 5 C LIG 1 1.791 -0.969 -2.141 0.00 0.00 +0.140 A ATOM 6 C LIG 1 1.409 -1.130 -0.809 0.00 0.00 -0.011 A ATOM 7 C LIG 1 2.286 -0.695 0.185 0.00 0.00 +0.010 A ATOM 8 C LIG 1 3.525 -0.134 -0.144 0.00 0.00 +0.046 A BRANCH 2 10 ATOM 9 C LIG 1 6.263 1.073 -1.442 0.00 0.00 +0.223 C ATOM 10 N LIG 1 5.113 0.560 -1.956 0.00 0.00 -0.269 N ATOM 11 H LIG 1 5.095 0.604 -2.980 0.00 0.00 +0.156 HD ATOM 12 O LIG 1 7.066 1.545 -2.252 0.00 0.00 -0.275 OA BRANCH 9 16 ATOM 13 C LIG 1 10.068 2.478 0.085 0.00 0.00 +0.239 C ATOM 14 N LIG 1 9.071 1.502 0.122 0.00 0.00 -0.297 N ATOM 15 C LIG 1 7.724 1.988 0.418 0.00 0.00 +0.120 C ATOM 16 C LIG 1 6.583 1.026 0.046 0.00 0.00 +0.093 C ATOM 17 C LIG 1 6.901 -0.404 0.500 0.00 0.00 +0.016 C ATOM 18 C LIG 1 8.290 -0.844 0.043 0.00 0.00 +0.020 C ATOM 19 C LIG 1 9.361 0.126 0.520 0.00 0.00 +0.108 C ATOM 20 O LIG 1 9.868 3.660 0.359 0.00 0.00 -0.271 OA BRANCH 13 22 ATOM 21 C LIG 1 12.512 2.700 0.028 0.00 0.00 +0.013 C ATOM 22 C LIG 1 11.418 2.023 -0.341 0.00 0.00 +0.060 C ENDBRANCH 13 22 ENDBRANCH 9 16 ENDBRANCH 2 10 ENDBRANCH 1 6 BRANCH 1 23 ATOM 23 N LIG 1 -0.934 -0.674 -0.504 0.00 0.00 -0.309 N ATOM 24 H LIG 1 -0.601 0.284 -0.495 0.00 0.00 +0.149 HD BRANCH 23 25 ATOM 25 C LIG 1 -2.265 -0.793 -0.170 0.00 0.00 +0.223 A ATOM 26 N LIG 1 -2.908 -2.029 0.045 0.00 0.00 -0.183 N ATOM 27 C LIG 1 -4.239 -2.077 0.374 0.00 0.00 +0.168 A ATOM 28 C LIG 1 -4.550 -3.415 0.519 0.00 0.00 +0.019 A ATOM 29 C LIG 1 -3.323 -4.080 0.263 0.00 0.00 +0.141 A ATOM 30 N LIG 1 -4.955 -0.929 0.493 0.00 0.00 -0.175 NA ATOM 31 C LIG 1 -4.304 0.175 0.283 0.00 0.00 +0.323 A ATOM 32 N LIG 1 -2.319 -3.245 -0.018 0.00 0.00 -0.170 NA ATOM 33 N LIG 1 -2.973 0.297 -0.040 0.00 0.00 -0.161 NA BRANCH 28 34 ATOM 34 C LIG 1 -5.878 -4.011 0.872 0.00 0.00 +0.018 C ATOM 35 C LIG 1 -6.373 -4.975 -0.208 0.00 0.00 +0.012 C ATOM 36 C LIG 1 -5.837 -4.707 2.234 0.00 0.00 +0.012 C ENDBRANCH 28 34 BRANCH 31 37 ATOM 37 O LIG 1 -4.886 1.396 0.366 0.00 0.00 -0.459 OA BRANCH 37 38 ATOM 38 C LIG 1 -6.297 1.464 0.669 0.00 0.00 +0.179 C ATOM 39 C LIG 1 -7.111 1.151 -0.592 0.00 0.00 +0.060 C ATOM 40 C LIG 1 -8.418 1.934 -0.605 0.00 0.00 +0.087 C ATOM 41 N LIG 1 -8.182 3.383 -0.652 0.00 0.00 -0.305 NA ATOM 42 C LIG 1 -9.379 4.120 -0.258 0.00 0.00 +0.104 C ATOM 43 C LIG 1 -6.989 3.818 0.086 0.00 0.00 +0.087 C ATOM 44 C LIG 1 -6.590 2.867 1.212 0.00 0.00 +0.060 C ENDBRANCH 37 38 ENDBRANCH 31 37 ENDBRANCH 23 25 ENDBRANCH 1 23 TORSDOF 9