REMARK Name = BDB064590 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.778 -0.512 -2.118 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.394 -1.315 -1.070 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -0.902 -2.171 -0.861 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.161 0.494 -2.452 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -3.539 0.330 -1.426 0.00 0.00 +0.237 C ATOM 6 N LIG 1 -3.320 -0.901 -2.076 0.00 0.00 -0.286 N ATOM 7 C LIG 1 -2.053 -0.991 -2.822 0.00 0.00 +0.164 C ATOM 8 C LIG 1 -2.348 -0.295 -4.146 0.00 0.00 +0.065 C ATOM 9 C LIG 1 -3.756 -0.802 -4.453 0.00 0.00 +0.134 C ATOM 10 C LIG 1 -4.349 -1.188 -3.082 0.00 0.00 +0.140 C ATOM 11 O LIG 1 -4.069 1.295 -1.984 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 O LIG 1 -3.661 -1.964 -5.277 0.00 0.00 -0.390 OA ATOM 13 H LIG 1 -3.365 -1.673 -6.157 0.00 0.00 +0.210 HD ENDBRANCH 9 12 BRANCH 5 14 ATOM 14 C LIG 1 -3.154 0.375 0.076 0.00 0.00 +0.164 C BRANCH 14 17 ATOM 15 C LIG 1 -1.524 3.690 1.013 0.00 0.00 +0.109 C ATOM 16 C LIG 1 -1.713 2.197 0.995 0.00 0.00 +0.211 C ATOM 17 N LIG 1 -2.849 1.785 0.347 0.00 0.00 -0.304 N ATOM 18 H LIG 1 -3.366 2.457 -0.215 0.00 0.00 +0.149 HD ATOM 19 O LIG 1 -0.910 1.431 1.520 0.00 0.00 -0.276 OA ENDBRANCH 14 17 BRANCH 14 20 ATOM 20 C LIG 1 -4.258 -0.187 1.026 0.00 0.00 -0.011 C ATOM 21 C LIG 1 -3.803 -0.052 2.496 0.00 0.00 +0.013 C ATOM 22 C LIG 1 -4.497 -1.687 0.758 0.00 0.00 +0.013 C ATOM 23 C LIG 1 -5.595 0.561 0.863 0.00 0.00 +0.013 C ENDBRANCH 14 20 ENDBRANCH 5 14 ENDBRANCH 1 7 BRANCH 2 24 ATOM 24 C LIG 1 0.751 -0.990 -0.219 0.00 0.00 +0.163 C BRANCH 24 25 ATOM 25 C LIG 1 0.466 -1.672 1.125 0.00 0.00 +0.231 C ATOM 26 O LIG 1 0.220 -2.873 1.225 0.00 0.00 -0.274 OA ATOM 27 N LIG 1 0.429 -0.857 2.217 0.00 0.00 -0.328 N ATOM 28 H LIG 1 0.126 0.112 2.075 0.00 0.00 +0.145 HD ATOM 29 H LIG 1 0.088 -1.282 3.068 0.00 0.00 +0.145 HD ENDBRANCH 24 25 BRANCH 24 30 ATOM 30 C LIG 1 2.058 -1.520 -0.824 0.00 0.00 +0.067 C BRANCH 30 31 ATOM 31 C LIG 1 3.283 -0.959 -0.144 0.00 0.00 -0.045 A ATOM 32 C LIG 1 3.785 0.294 -0.515 0.00 0.00 +0.004 A ATOM 33 C LIG 1 4.908 0.825 0.126 0.00 0.00 +0.009 A ATOM 34 C LIG 1 5.552 0.125 1.158 0.00 0.00 -0.016 A ATOM 35 C LIG 1 5.036 -1.127 1.526 0.00 0.00 +0.009 A ATOM 36 C LIG 1 3.916 -1.664 0.884 0.00 0.00 +0.004 A BRANCH 34 37 ATOM 37 C LIG 1 6.728 0.689 1.834 0.00 0.00 +0.000 A ATOM 38 C LIG 1 6.779 0.839 3.221 0.00 0.00 +0.119 A ATOM 39 N LIG 1 7.831 1.349 3.909 0.00 0.00 -0.263 NA ATOM 40 C LIG 1 8.897 1.736 3.178 0.00 0.00 +0.111 A ATOM 41 C LIG 1 8.959 1.637 1.798 0.00 0.00 +0.020 A ATOM 42 C LIG 1 7.860 1.107 1.123 0.00 0.00 +0.011 A ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 24 30 ENDBRANCH 2 24 TORSDOF 10