REMARK Name = BDB051393 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.491 -0.419 -2.093 0.00 0.00 +0.129 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.719 -1.146 -1.646 0.00 0.00 -0.293 N ATOM 3 C LIG 1 1.884 -0.919 -2.397 0.00 0.00 +0.247 C ATOM 4 O LIG 1 1.915 -0.302 -3.460 0.00 0.00 -0.270 OA BRANCH 3 5 ATOM 5 C LIG 1 3.186 -1.382 -1.899 0.00 0.00 +0.040 A ATOM 6 C LIG 1 3.863 -0.595 -0.961 0.00 0.00 +0.059 A ATOM 7 C LIG 1 5.126 -0.987 -0.513 0.00 0.00 +0.124 A ATOM 8 C LIG 1 5.710 -2.170 -1.005 0.00 0.00 -0.006 A ATOM 9 C LIG 1 5.031 -2.922 -1.981 0.00 0.00 +0.008 A ATOM 10 C LIG 1 3.781 -2.517 -2.446 0.00 0.00 +0.013 A BRANCH 8 11 ATOM 11 C LIG 1 7.054 -2.652 -0.508 0.00 0.00 +0.035 C ATOM 12 C LIG 1 6.926 -3.453 0.780 0.00 0.00 +0.009 C ENDBRANCH 8 11 BRANCH 7 13 ATOM 13 O LIG 1 5.837 -0.295 0.433 0.00 0.00 -0.492 OA BRANCH 13 14 ATOM 14 C LIG 1 5.663 1.124 0.423 0.00 0.00 +0.231 C BRANCH 14 15 ATOM 15 C LIG 1 6.801 1.737 1.230 0.00 0.00 +0.069 C BRANCH 15 16 ATOM 16 C LIG 1 6.711 3.257 1.256 0.00 0.00 +0.163 C BRANCH 16 17 ATOM 17 O LIG 1 7.833 3.830 1.926 0.00 0.00 -0.383 OA ATOM 18 C LIG 1 7.701 3.833 3.341 0.00 0.00 +0.193 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 7 13 ENDBRANCH 3 5 BRANCH 2 19 ATOM 19 C LIG 1 0.523 -2.214 -0.640 0.00 0.00 +0.070 C ATOM 20 C LIG 1 1.373 -2.084 0.621 0.00 0.00 +0.028 C ATOM 21 C LIG 1 0.613 -3.614 -1.246 0.00 0.00 +0.028 C ENDBRANCH 2 19 ENDBRANCH 1 2 BRANCH 1 22 ATOM 22 C LIG 1 -0.906 0.776 -1.189 0.00 0.00 +0.097 C BRANCH 22 23 ATOM 23 N LIG 1 0.261 1.606 -0.800 0.00 0.00 -0.324 NA ATOM 24 H LIG 1 -0.086 2.276 -0.106 0.00 0.00 +0.119 HD ATOM 25 H LIG 1 0.926 1.011 -0.313 0.00 0.00 +0.119 HD ENDBRANCH 22 23 BRANCH 22 26 ATOM 26 C LIG 1 -1.702 0.387 0.093 0.00 0.00 +0.133 C BRANCH 26 27 ATOM 27 O LIG 1 -1.970 1.587 0.832 0.00 0.00 -0.390 OA ATOM 28 H LIG 1 -2.668 1.414 1.487 0.00 0.00 +0.210 HD ENDBRANCH 26 27 BRANCH 26 29 ATOM 29 C LIG 1 -3.002 -0.413 -0.134 0.00 0.00 +0.046 C BRANCH 29 30 ATOM 30 C LIG 1 -4.077 0.266 -1.013 0.00 0.00 +0.080 C BRANCH 30 33 ATOM 31 N LIG 1 -5.108 1.413 0.919 0.00 0.00 -0.315 N ATOM 32 H LIG 1 -5.267 0.495 1.306 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 -4.653 1.535 -0.376 0.00 0.00 +0.216 C ATOM 34 O LIG 1 -4.710 2.589 -1.003 0.00 0.00 -0.276 OA BRANCH 31 35 ATOM 35 C LIG 1 -5.675 2.547 1.624 0.00 0.00 +0.104 C BRANCH 35 36 ATOM 36 C LIG 1 -7.121 2.851 1.230 0.00 0.00 +0.018 C BRANCH 36 38 ATOM 37 C LIG 1 -8.195 1.294 2.947 0.00 0.00 +0.004 C ATOM 38 C LIG 1 -8.120 1.720 1.490 0.00 0.00 -0.002 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 30 33 BRANCH 30 39 ATOM 39 C LIG 1 -5.169 -0.734 -1.491 0.00 0.00 -0.005 C ATOM 40 C LIG 1 -6.212 -0.054 -2.386 0.00 0.00 +0.008 C ATOM 41 C LIG 1 -5.869 -1.532 -0.390 0.00 0.00 +0.008 C ENDBRANCH 30 39 ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 22 26 ENDBRANCH 1 22 TORSDOF 20