REMARK Name = BDB044891 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.593 0.007 2.002 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.697 -0.261 1.142 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.835 -0.841 1.961 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.419 0.174 0.846 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.125 0.681 -0.234 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.780 -0.256 0.142 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -3.530 -1.607 0.201 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -2.654 -2.848 -0.097 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -3.481 -4.144 0.050 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -3.993 -4.661 -1.289 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -2.845 -4.987 -2.246 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -1.605 -4.121 -2.025 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -1.969 -2.749 -1.474 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.771 0.918 0.419 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -3.996 1.012 1.832 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -3.114 1.145 2.222 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -3.278 2.264 -0.167 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -3.391 2.256 -1.591 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -4.333 2.209 -1.826 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -3.925 3.539 0.410 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -6.420 2.925 0.278 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -5.334 3.939 -0.075 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -5.706 5.301 0.525 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 1.942 0.233 1.496 0.00 0.00 -0.302 N ATOM 25 H LIG 1 2.115 1.193 1.201 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.630 -0.777 0.851 0.00 0.00 +0.231 C ATOM 27 O LIG 1 2.240 -1.942 0.880 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 3.897 -0.289 0.109 0.00 0.00 +0.148 C BRANCH 28 29 ATOM 29 N LIG 1 5.039 -1.230 0.223 0.00 0.00 -0.287 NA ATOM 30 C LIG 1 4.944 -2.471 -0.558 0.00 0.00 +0.113 C ATOM 31 C LIG 1 6.082 -3.438 -0.182 0.00 0.00 +0.175 C ATOM 32 O LIG 1 6.059 -3.856 1.190 0.00 0.00 -0.377 OA ATOM 33 C LIG 1 5.336 -2.956 2.038 0.00 0.00 +0.175 C ATOM 34 C LIG 1 5.468 -1.485 1.610 0.00 0.00 +0.113 C ENDBRANCH 28 29 BRANCH 28 35 ATOM 35 C LIG 1 3.482 0.103 -1.329 0.00 0.00 +0.063 C BRANCH 35 36 ATOM 36 C LIG 1 4.529 0.884 -2.092 0.00 0.00 -0.045 A ATOM 37 C LIG 1 5.142 0.335 -3.227 0.00 0.00 +0.004 A ATOM 38 C LIG 1 6.103 1.060 -3.935 0.00 0.00 +0.000 A ATOM 39 C LIG 1 6.456 2.342 -3.522 0.00 0.00 +0.000 A ATOM 40 C LIG 1 5.848 2.903 -2.401 0.00 0.00 +0.000 A ATOM 41 C LIG 1 4.887 2.180 -1.692 0.00 0.00 +0.004 A ENDBRANCH 35 36 ENDBRANCH 28 35 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 42 ATOM 42 C LIG 1 0.261 0.951 3.167 0.00 0.00 +0.087 C BRANCH 42 43 ATOM 43 C LIG 1 0.185 2.400 2.782 0.00 0.00 +0.051 A ATOM 44 N LIG 1 1.199 2.941 2.002 0.00 0.00 -0.252 NA ATOM 45 C LIG 1 0.936 4.206 1.751 0.00 0.00 +0.156 A ATOM 46 S LIG 1 -0.503 4.829 2.440 0.00 0.00 -0.084 S ATOM 47 C LIG 1 -0.815 3.291 3.129 0.00 0.00 +0.070 A ENDBRANCH 42 43 ENDBRANCH 1 42 TORSDOF 17