REMARK Name = BDB046320 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.044 0.445 0.027 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.592 -0.218 1.252 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 -0.646 -1.232 1.147 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -1.211 0.016 2.029 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -2.567 0.207 -0.245 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 O LIG 1 -3.010 0.984 -1.363 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 -2.657 1.886 -1.250 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 -2.951 -1.269 -0.467 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 -4.390 -1.516 -0.974 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 -5.427 -0.943 -0.004 0.00 0.00 +0.216 C ATOM 11 N LIG 1 -5.645 0.407 -0.166 0.00 0.00 -0.315 N ATOM 12 H LIG 1 -5.125 0.899 -0.889 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -5.998 -1.607 0.855 0.00 0.00 -0.276 OA BRANCH 11 14 ATOM 14 C LIG 1 -6.594 1.143 0.648 0.00 0.00 +0.110 C BRANCH 14 15 ATOM 15 C LIG 1 -8.035 0.919 0.199 0.00 0.00 +0.074 C BRANCH 15 16 ATOM 16 C LIG 1 -8.991 1.671 1.086 0.00 0.00 +0.043 A ATOM 17 N LIG 1 -9.165 2.990 0.823 0.00 0.00 -0.260 NA ATOM 18 C LIG 1 -10.011 3.674 1.625 0.00 0.00 +0.111 A ATOM 19 C LIG 1 -10.690 3.109 2.691 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -10.491 1.759 2.954 0.00 0.00 +0.003 A ATOM 21 C LIG 1 -9.629 1.026 2.143 0.00 0.00 +0.023 A ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 22 ATOM 22 C LIG 1 -4.696 -3.013 -1.281 0.00 0.00 -0.005 C ATOM 23 C LIG 1 -4.208 -3.995 -0.211 0.00 0.00 +0.008 C ATOM 24 C LIG 1 -4.119 -3.423 -2.642 0.00 0.00 +0.008 C ENDBRANCH 9 22 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 25 ATOM 25 C LIG 1 -0.154 0.063 -1.182 0.00 0.00 +0.025 C BRANCH 25 26 ATOM 26 C LIG 1 1.343 0.501 -1.142 0.00 0.00 -0.003 C BRANCH 26 27 ATOM 27 C LIG 1 1.533 2.035 -0.910 0.00 0.00 -0.014 C ATOM 28 C LIG 1 3.003 2.468 -0.961 0.00 0.00 +0.007 C ATOM 29 C LIG 1 0.756 2.870 -1.938 0.00 0.00 +0.007 C ENDBRANCH 26 27 BRANCH 26 30 ATOM 30 C LIG 1 2.136 -0.379 -0.134 0.00 0.00 +0.039 C BRANCH 30 35 ATOM 31 C LIG 1 5.934 -0.839 -0.046 0.00 0.00 +0.162 A ATOM 32 C LIG 1 6.173 -1.487 -1.273 0.00 0.00 +0.162 A ATOM 33 C LIG 1 5.097 -1.767 -2.120 0.00 0.00 +0.049 A ATOM 34 C LIG 1 3.797 -1.404 -1.758 0.00 0.00 +0.007 A ATOM 35 C LIG 1 3.548 -0.745 -0.549 0.00 0.00 -0.043 A ATOM 36 C LIG 1 4.627 -0.488 0.311 0.00 0.00 +0.053 A BRANCH 32 37 ATOM 37 O LIG 1 7.481 -1.801 -1.546 0.00 0.00 -0.491 OA ATOM 38 C LIG 1 7.757 -2.454 -2.776 0.00 0.00 +0.277 C ENDBRANCH 32 37 BRANCH 31 39 ATOM 39 O LIG 1 7.037 -0.614 0.740 0.00 0.00 -0.488 OA BRANCH 39 40 ATOM 40 C LIG 1 6.888 0.266 1.851 0.00 0.00 +0.231 C BRANCH 40 41 ATOM 41 C LIG 1 8.265 0.518 2.457 0.00 0.00 +0.069 C BRANCH 41 42 ATOM 42 C LIG 1 9.206 1.199 1.466 0.00 0.00 +0.163 C BRANCH 42 44 ATOM 43 C LIG 1 11.361 0.489 2.173 0.00 0.00 +0.193 C ATOM 44 O LIG 1 10.435 1.565 2.099 0.00 0.00 -0.383 OA ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 31 39 ENDBRANCH 30 35 ENDBRANCH 26 30 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 21