REMARK Name = BDB044233 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.515 1.460 -1.404 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.491 0.785 -0.144 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.113 1.407 0.565 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.832 0.723 -1.357 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.270 0.076 -2.309 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.886 0.347 -0.003 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -3.215 0.001 1.463 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -2.392 -1.088 2.185 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -0.958 -0.687 2.533 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -0.353 -1.662 3.549 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -0.873 -3.095 3.404 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -1.317 -3.408 1.981 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -2.404 -2.452 1.474 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.838 1.452 -0.601 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -3.461 1.758 -1.955 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -3.072 0.950 -2.351 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -5.348 1.086 -0.557 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -5.847 1.223 0.776 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -5.917 2.175 0.972 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -6.207 1.960 -1.495 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -8.477 2.692 -2.293 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -7.725 1.686 -1.416 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -8.081 0.263 -1.845 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 1.561 0.469 -1.156 0.00 0.00 -0.302 N ATOM 25 H LIG 1 1.745 -0.204 -1.891 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.097 0.267 0.093 0.00 0.00 +0.234 C ATOM 27 O LIG 1 1.759 0.918 1.079 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 3.215 -0.789 0.138 0.00 0.00 +0.165 C BRANCH 28 29 ATOM 29 N LIG 1 4.425 -0.117 0.610 0.00 0.00 -0.288 N ATOM 30 H LIG 1 4.344 0.286 1.537 0.00 0.00 +0.151 HD ATOM 31 C LIG 1 5.133 0.684 -0.246 0.00 0.00 +0.302 C ATOM 32 N LIG 1 6.280 1.241 0.298 0.00 0.00 -0.292 N ATOM 33 C LIG 1 7.075 2.100 -0.564 0.00 0.00 +0.133 C ATOM 34 C LIG 1 6.991 0.657 1.430 0.00 0.00 +0.133 C ATOM 35 O LIG 1 4.756 0.896 -1.399 0.00 0.00 -0.253 OA ENDBRANCH 28 29 BRANCH 28 36 ATOM 36 C LIG 1 2.780 -1.921 1.077 0.00 0.00 +0.067 C BRANCH 36 37 ATOM 37 C LIG 1 3.734 -3.094 1.077 0.00 0.00 -0.045 A ATOM 38 C LIG 1 3.805 -3.957 -0.027 0.00 0.00 +0.004 A ATOM 39 C LIG 1 4.698 -5.031 -0.028 0.00 0.00 +0.000 A ATOM 40 C LIG 1 5.525 -5.255 1.073 0.00 0.00 +0.000 A ATOM 41 C LIG 1 5.458 -4.407 2.179 0.00 0.00 +0.000 A ATOM 42 C LIG 1 4.565 -3.333 2.183 0.00 0.00 +0.004 A ENDBRANCH 36 37 ENDBRANCH 28 36 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 43 ATOM 43 C LIG 1 0.691 2.110 -2.787 0.00 0.00 +0.086 C BRANCH 43 44 ATOM 44 C LIG 1 1.759 3.155 -2.807 0.00 0.00 +0.038 A ATOM 45 N LIG 1 3.079 2.916 -2.503 0.00 0.00 -0.348 N ATOM 46 H LIG 1 3.504 2.035 -2.216 0.00 0.00 +0.166 HD ATOM 47 C LIG 1 3.746 4.104 -2.621 0.00 0.00 +0.196 A ATOM 48 N LIG 1 2.942 5.078 -2.986 0.00 0.00 -0.244 NA ATOM 49 C LIG 1 1.711 4.497 -3.119 0.00 0.00 +0.133 A ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 17