REMARK Name = BDB064633 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.603 2.327 -0.560 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.456 1.772 0.684 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -1.251 1.723 1.320 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 0.325 2.404 -1.362 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -3.703 1.229 -0.025 0.00 0.00 +0.237 C ATOM 6 N LIG 1 -3.041 2.443 0.030 0.00 0.00 -0.286 N ATOM 7 C LIG 1 -1.983 2.952 -0.852 0.00 0.00 +0.164 C ATOM 8 C LIG 1 -1.950 4.450 -0.560 0.00 0.00 +0.065 C ATOM 9 C LIG 1 -2.357 4.545 0.908 0.00 0.00 +0.134 C ATOM 10 C LIG 1 -3.385 3.424 1.056 0.00 0.00 +0.140 C ATOM 11 O LIG 1 -4.497 0.930 0.868 0.00 0.00 -0.274 OA BRANCH 5 15 ATOM 12 C LIG 1 -5.930 -1.200 -0.272 0.00 0.00 +0.109 C ATOM 13 C LIG 1 -4.651 -1.895 -0.658 0.00 0.00 +0.213 C ATOM 14 N LIG 1 -3.504 -1.163 -0.955 0.00 0.00 -0.290 N ATOM 15 C LIG 1 -3.427 0.288 -1.235 0.00 0.00 +0.162 C ATOM 16 C LIG 1 -4.180 0.694 -2.509 0.00 0.00 +0.032 C ATOM 17 C LIG 1 -4.075 -0.301 -3.673 0.00 0.00 +0.002 C ATOM 18 C LIG 1 -2.704 -0.964 -3.854 0.00 0.00 +0.002 C ATOM 19 C LIG 1 -2.498 -2.208 -2.979 0.00 0.00 +0.019 C ATOM 20 C LIG 1 -2.377 -1.936 -1.477 0.00 0.00 +0.108 C ATOM 21 O LIG 1 -4.648 -3.131 -0.683 0.00 0.00 -0.276 OA ENDBRANCH 5 15 BRANCH 9 22 ATOM 22 O LIG 1 -2.913 5.817 1.191 0.00 0.00 -0.390 OA ATOM 23 H LIG 1 -2.203 6.477 1.109 0.00 0.00 +0.210 HD ENDBRANCH 9 22 ENDBRANCH 1 7 BRANCH 2 24 ATOM 24 C LIG 1 0.798 1.182 1.151 0.00 0.00 +0.163 C BRANCH 24 25 ATOM 25 C LIG 1 0.761 1.249 2.688 0.00 0.00 +0.231 C ATOM 26 O LIG 1 -0.272 1.470 3.319 0.00 0.00 -0.274 OA ATOM 27 N LIG 1 1.942 1.062 3.343 0.00 0.00 -0.328 N ATOM 28 H LIG 1 2.776 0.715 2.883 0.00 0.00 +0.145 HD ATOM 29 H LIG 1 1.915 1.038 4.354 0.00 0.00 +0.145 HD ENDBRANCH 24 25 BRANCH 24 30 ATOM 30 C LIG 1 0.938 -0.262 0.643 0.00 0.00 +0.067 C BRANCH 30 31 ATOM 31 C LIG 1 2.327 -0.836 0.789 0.00 0.00 -0.045 A ATOM 32 C LIG 1 3.389 -0.325 0.035 0.00 0.00 +0.004 A ATOM 33 C LIG 1 4.679 -0.842 0.187 0.00 0.00 +0.009 A ATOM 34 C LIG 1 4.942 -1.884 1.090 0.00 0.00 -0.018 A ATOM 35 C LIG 1 3.867 -2.395 1.833 0.00 0.00 +0.009 A ATOM 36 C LIG 1 2.575 -1.882 1.684 0.00 0.00 +0.004 A BRANCH 34 37 ATOM 37 C LIG 1 6.302 -2.427 1.247 0.00 0.00 -0.018 A ATOM 38 C LIG 1 6.902 -2.524 2.514 0.00 0.00 +0.008 A ATOM 39 C LIG 1 8.193 -3.039 2.664 0.00 0.00 +0.001 A ATOM 40 C LIG 1 8.906 -3.468 1.547 0.00 0.00 +0.000 A ATOM 41 C LIG 1 8.330 -3.382 0.282 0.00 0.00 +0.001 A ATOM 42 C LIG 1 7.040 -2.866 0.135 0.00 0.00 +0.008 A ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 24 30 ENDBRANCH 2 24 TORSDOF 8