REMARK Name = BDB001546 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.465 -3.140 -0.623 0.00 0.00 +0.132 A ATOM 2 C LIG 1 4.816 -1.897 -0.638 0.00 0.00 +0.075 A ATOM 3 C LIG 1 3.595 -1.625 0.156 0.00 0.00 +0.202 C ATOM 4 C LIG 1 2.735 -0.474 -0.229 0.00 0.00 +0.078 A ATOM 5 C LIG 1 3.302 0.567 -0.962 0.00 0.00 +0.078 A ATOM 6 C LIG 1 4.686 0.442 -1.460 0.00 0.00 +0.198 C ATOM 7 O LIG 1 5.236 1.413 -1.972 0.00 0.00 -0.286 OA ATOM 8 C LIG 1 2.548 1.716 -1.248 0.00 0.00 +0.132 A ATOM 9 C LIG 1 1.216 1.830 -0.825 0.00 0.00 +0.007 A ATOM 10 C LIG 1 0.387 3.045 -1.210 0.00 0.00 +0.082 C ATOM 11 C LIG 1 -0.759 3.394 -0.227 0.00 0.00 +0.133 C ATOM 12 C LIG 1 -1.032 2.317 0.827 0.00 0.00 +0.079 C ATOM 13 C LIG 1 -0.857 0.914 0.243 0.00 0.00 +0.158 C ATOM 14 C LIG 1 0.617 0.762 -0.120 0.00 0.00 +0.030 A ATOM 15 C LIG 1 1.390 -0.380 0.171 0.00 0.00 +0.134 A ATOM 16 O LIG 1 3.363 -2.278 1.165 0.00 0.00 -0.286 OA ATOM 17 C LIG 1 5.369 -0.860 -1.388 0.00 0.00 +0.037 A ATOM 18 C LIG 1 6.564 -1.046 -2.099 0.00 0.00 +0.012 A ATOM 19 C LIG 1 7.199 -2.286 -2.081 0.00 0.00 +0.004 A ATOM 20 C LIG 1 6.642 -3.337 -1.355 0.00 0.00 +0.046 A ENDROOT BRANCH 1 22 ATOM 21 C LIG 1 5.555 -4.463 1.260 0.00 0.00 +0.277 C ATOM 22 O LIG 1 4.918 -4.228 0.003 0.00 0.00 -0.494 OA ENDBRANCH 1 22 BRANCH 8 23 ATOM 23 O LIG 1 3.068 2.766 -1.961 0.00 0.00 -0.506 OA ATOM 24 H LIG 1 4.014 2.576 -2.159 0.00 0.00 +0.292 HD ENDBRANCH 8 23 BRANCH 11 25 ATOM 25 C LIG 1 -2.066 3.617 -1.015 0.00 0.00 +0.190 C ATOM 26 O LIG 1 -2.410 2.879 -1.946 0.00 0.00 -0.292 OA BRANCH 25 27 ATOM 27 C LIG 1 -2.972 4.762 -0.573 0.00 0.00 +0.233 C BRANCH 27 28 ATOM 28 O LIG 1 -4.241 4.698 -1.216 0.00 0.00 -0.387 OA ATOM 29 H LIG 1 -4.106 4.181 -2.035 0.00 0.00 +0.210 HD ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 11 25 BRANCH 11 30 ATOM 30 O LIG 1 -0.421 4.602 0.468 0.00 0.00 -0.381 OA ATOM 31 H LIG 1 0.476 4.495 0.836 0.00 0.00 +0.211 HD ENDBRANCH 11 30 BRANCH 15 32 ATOM 32 O LIG 1 0.823 -1.437 0.826 0.00 0.00 -0.506 OA ATOM 33 H LIG 1 0.031 -1.112 1.299 0.00 0.00 +0.292 HD ENDBRANCH 15 32 BRANCH 13 34 ATOM 34 O LIG 1 -1.261 -0.048 1.226 0.00 0.00 -0.343 OA BRANCH 34 35 ATOM 35 C LIG 1 -2.592 -0.538 0.985 0.00 0.00 +0.253 C ATOM 36 O LIG 1 -3.529 0.529 1.073 0.00 0.00 -0.346 OA ATOM 37 C LIG 1 -4.893 0.144 0.861 0.00 0.00 +0.148 C ATOM 38 C LIG 1 -5.167 -0.135 -0.616 0.00 0.00 +0.041 C ATOM 39 C LIG 1 -5.324 -0.958 1.847 0.00 0.00 +0.160 C ATOM 40 C LIG 1 -4.313 -2.123 1.954 0.00 0.00 +0.087 C ATOM 41 C LIG 1 -2.886 -1.589 2.050 0.00 0.00 +0.082 C BRANCH 40 42 ATOM 42 N LIG 1 -4.467 -3.121 0.883 0.00 0.00 -0.325 NA ATOM 43 H LIG 1 -5.467 -3.232 0.691 0.00 0.00 +0.119 HD ATOM 44 H LIG 1 -4.069 -2.798 0.004 0.00 0.00 +0.119 HD ENDBRANCH 40 42 BRANCH 39 45 ATOM 45 O LIG 1 -6.627 -1.459 1.538 0.00 0.00 -0.388 OA ATOM 46 H LIG 1 -6.867 -2.086 2.244 0.00 0.00 +0.210 HD ENDBRANCH 39 45 ENDBRANCH 34 35 ENDBRANCH 13 34 TORSDOF 11