REMARK Name = BDB021216 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.765 -0.309 -0.087 0.00 0.00 +0.045 A ATOM 2 C LIG 1 0.073 -1.054 -1.081 0.00 0.00 +0.151 A ATOM 3 N LIG 1 -1.281 -0.812 -1.208 0.00 0.00 -0.270 N ATOM 4 C LIG 1 -1.748 -1.648 -2.197 0.00 0.00 +0.134 A ATOM 5 C LIG 1 -0.642 -2.343 -2.631 0.00 0.00 +0.159 A ATOM 6 C LIG 1 -1.971 0.131 -0.416 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -1.317 0.801 0.493 0.00 0.00 -0.223 NA ATOM 8 N LIG 1 0.482 -1.967 -1.940 0.00 0.00 -0.217 NA ATOM 9 C LIG 1 0.034 0.566 0.634 0.00 0.00 +0.126 A ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 2.876 0.749 -1.945 0.00 0.00 +0.066 C ATOM 11 C LIG 1 3.202 0.065 -0.648 0.00 0.00 +0.048 A ATOM 12 C LIG 1 2.207 -0.428 0.201 0.00 0.00 +0.008 A ATOM 13 C LIG 1 2.624 -1.060 1.373 0.00 0.00 +0.014 A ATOM 14 C LIG 1 3.985 -1.167 1.658 0.00 0.00 +0.044 A ATOM 15 C LIG 1 4.925 -0.635 0.781 0.00 0.00 +0.122 A ATOM 16 N LIG 1 4.529 -0.036 -0.362 0.00 0.00 -0.237 NA BRANCH 15 17 ATOM 17 N LIG 1 6.293 -0.756 1.068 0.00 0.00 -0.311 N ATOM 18 C LIG 1 6.719 -0.113 2.330 0.00 0.00 +0.134 C ATOM 19 C LIG 1 6.928 1.399 2.137 0.00 0.00 +0.178 C ATOM 20 O LIG 1 7.883 1.664 1.097 0.00 0.00 -0.377 OA ATOM 21 C LIG 1 7.420 1.116 -0.152 0.00 0.00 +0.178 C ATOM 22 C LIG 1 7.195 -0.403 -0.052 0.00 0.00 +0.134 C ENDBRANCH 15 17 ENDBRANCH 1 12 BRANCH 5 23 ATOM 23 C LIG 1 -0.597 -3.341 -3.657 0.00 0.00 +0.121 C ATOM 24 N LIG 1 -0.606 -4.143 -4.496 0.00 0.00 -0.189 NA ENDBRANCH 5 23 BRANCH 6 25 ATOM 25 N LIG 1 -3.321 0.309 -0.628 0.00 0.00 -0.310 N ATOM 26 H LIG 1 -3.685 0.057 -1.540 0.00 0.00 +0.149 HD BRANCH 25 27 ATOM 27 C LIG 1 -4.032 1.424 -0.026 0.00 0.00 +0.143 C BRANCH 27 28 ATOM 28 C LIG 1 -5.509 1.233 -0.218 0.00 0.00 +0.012 A ATOM 29 C LIG 1 -6.235 0.286 0.497 0.00 0.00 +0.005 A ATOM 30 C LIG 1 -5.780 -0.712 1.496 0.00 0.00 +0.080 C ATOM 31 C LIG 1 -7.140 -1.160 2.034 0.00 0.00 +0.234 C ATOM 32 O LIG 1 -8.155 -0.879 1.043 0.00 0.00 -0.491 OA ATOM 33 C LIG 1 -7.594 0.106 0.273 0.00 0.00 +0.124 A ATOM 34 C LIG 1 -8.291 0.846 -0.660 0.00 0.00 +0.049 A ATOM 35 C LIG 1 -7.586 1.807 -1.385 0.00 0.00 +0.042 A ATOM 36 C LIG 1 -6.214 1.990 -1.162 0.00 0.00 +0.129 A ATOM 37 F LIG 1 -5.566 2.907 -1.894 0.00 0.00 -0.205 F ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 6 25 TORSDOF 6