REMARK Name = BDB045414 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.299 0.999 3.341 0.00 0.00 +0.050 C ATOM 2 C LIG 1 -3.425 0.463 2.407 0.00 0.00 +0.140 C ATOM 3 C LIG 1 -4.827 0.798 2.977 0.00 0.00 +0.113 C ATOM 4 N LIG 1 -4.900 0.633 4.430 0.00 0.00 -0.313 NA ATOM 5 H LIG 1 -5.855 0.767 4.756 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 -3.991 1.519 5.152 0.00 0.00 +0.081 C ATOM 7 C LIG 1 -2.839 2.065 4.307 0.00 0.00 +0.026 C ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 1.125 2.535 1.143 0.00 0.00 +0.121 A ATOM 9 C LIG 1 1.293 1.567 2.130 0.00 0.00 +0.046 A ATOM 10 C LIG 1 0.187 1.090 2.844 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.105 1.565 2.578 0.00 0.00 -0.042 A ATOM 12 C LIG 1 -1.256 2.570 1.613 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.151 3.047 0.905 0.00 0.00 +0.046 A BRANCH 8 14 ATOM 14 O LIG 1 2.108 3.068 0.358 0.00 0.00 -0.492 OA BRANCH 14 15 ATOM 15 C LIG 1 3.339 2.354 0.235 0.00 0.00 +0.231 C BRANCH 15 16 ATOM 16 C LIG 1 3.208 1.113 -0.646 0.00 0.00 +0.069 C BRANCH 16 17 ATOM 17 C LIG 1 2.776 1.459 -2.071 0.00 0.00 +0.163 C BRANCH 17 18 ATOM 18 O LIG 1 2.442 0.305 -2.846 0.00 0.00 -0.375 OA BRANCH 18 19 ATOM 19 C LIG 1 3.556 -0.535 -3.168 0.00 0.00 +0.198 C BRANCH 19 21 ATOM 20 C LIG 1 4.856 -2.188 -1.726 0.00 0.00 +0.125 A ATOM 21 C LIG 1 3.628 -1.725 -2.236 0.00 0.00 +0.020 A ATOM 22 C LIG 1 2.443 -2.409 -1.902 0.00 0.00 +0.009 A ATOM 23 C LIG 1 2.469 -3.507 -1.047 0.00 0.00 +0.001 A ATOM 24 C LIG 1 3.681 -3.945 -0.525 0.00 0.00 +0.004 A ATOM 25 C LIG 1 4.870 -3.293 -0.866 0.00 0.00 +0.046 A BRANCH 20 27 ATOM 26 C LIG 1 7.235 -1.984 -1.681 0.00 0.00 +0.277 C ATOM 27 O LIG 1 5.972 -1.492 -2.115 0.00 0.00 -0.495 OA ENDBRANCH 20 27 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 8 14 ENDBRANCH 1 11 BRANCH 2 28 ATOM 28 O LIG 1 -3.370 -0.968 2.232 0.00 0.00 -0.370 OA BRANCH 28 29 ATOM 29 C LIG 1 -2.252 -1.467 1.502 0.00 0.00 +0.195 C BRANCH 29 30 ATOM 30 C LIG 1 -2.261 -1.072 0.045 0.00 0.00 -0.020 A ATOM 31 C LIG 1 -3.421 -1.222 -0.730 0.00 0.00 +0.032 A ATOM 32 C LIG 1 -3.412 -0.849 -2.074 0.00 0.00 +0.049 A ATOM 33 C LIG 1 -2.251 -0.333 -2.666 0.00 0.00 -0.001 A ATOM 34 C LIG 1 -2.280 0.052 -4.076 0.00 0.00 +0.015 A ATOM 35 C LIG 1 -3.408 -0.089 -4.784 0.00 0.00 +0.071 A ATOM 36 C LIG 1 -4.642 -0.637 -4.169 0.00 0.00 +0.249 A ATOM 37 O LIG 1 -5.666 -0.764 -4.831 0.00 0.00 -0.268 OA ATOM 38 C LIG 1 -1.093 -0.197 -1.901 0.00 0.00 +0.010 A ATOM 39 N LIG 1 -4.572 -0.986 -2.848 0.00 0.00 -0.322 N ATOM 40 H LIG 1 -5.419 -1.356 -2.440 0.00 0.00 +0.169 HD ATOM 41 C LIG 1 -1.096 -0.571 -0.556 0.00 0.00 +0.006 A ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 12