REMARK Name = BDB043789 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.673 0.691 -1.958 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -2.068 0.643 -1.511 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -2.329 1.198 -0.698 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -2.984 -0.225 -2.048 0.00 0.00 +0.227 C ATOM 5 O LIG 1 -2.715 -0.961 -2.995 0.00 0.00 -0.275 OA BRANCH 4 6 ATOM 6 C LIG 1 -4.345 -0.266 -1.386 0.00 0.00 +0.184 C BRANCH 6 7 ATOM 7 C LIG 1 -4.225 -0.540 0.102 0.00 0.00 +0.185 C ATOM 8 O LIG 1 -4.548 0.302 0.941 0.00 0.00 -0.293 OA BRANCH 7 9 ATOM 9 C LIG 1 -3.644 -1.908 0.484 0.00 0.00 +0.304 C BRANCH 9 10 ATOM 10 O LIG 1 -3.812 -2.266 1.845 0.00 0.00 -0.484 OA BRANCH 10 11 ATOM 11 C LIG 1 -5.011 -2.795 2.232 0.00 0.00 +0.121 A ATOM 12 C LIG 1 -6.155 -2.925 1.442 0.00 0.00 +0.045 A ATOM 13 C LIG 1 -7.317 -3.492 1.977 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -7.344 -3.927 3.301 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -6.208 -3.795 4.096 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -5.049 -3.229 3.561 0.00 0.00 +0.045 A ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 6 7 BRANCH 6 17 ATOM 17 C LIG 1 -5.253 0.932 -1.673 0.00 0.00 +0.242 C BRANCH 17 18 ATOM 18 O LIG 1 -6.065 0.597 -2.819 0.00 0.00 -0.379 OA ATOM 19 H LIG 1 -6.272 1.436 -3.279 0.00 0.00 +0.211 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -4.553 2.262 -1.935 0.00 0.00 +0.335 C ATOM 21 O LIG 1 -4.714 2.954 -2.931 0.00 0.00 -0.248 OA BRANCH 20 22 ATOM 22 O LIG 1 -3.786 2.695 -0.918 0.00 0.00 -0.479 OA ATOM 23 H LIG 1 -3.507 3.597 -1.190 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 6 17 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 C LIG 1 0.117 -0.574 -1.506 0.00 0.00 +0.135 C BRANCH 24 25 ATOM 25 O LIG 1 0.150 -0.627 -0.080 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 0.280 -1.559 0.190 0.00 0.00 +0.210 HD ENDBRANCH 24 25 BRANCH 24 27 ATOM 27 C LIG 1 1.539 -0.606 -2.104 0.00 0.00 +0.046 C BRANCH 27 28 ATOM 28 C LIG 1 2.296 -1.924 -1.828 0.00 0.00 +0.080 C BRANCH 28 31 ATOM 29 N LIG 1 3.406 -1.197 0.256 0.00 0.00 -0.315 N ATOM 30 H LIG 1 3.548 -0.324 -0.231 0.00 0.00 +0.149 HD ATOM 31 C LIG 1 2.566 -2.109 -0.335 0.00 0.00 +0.216 C ATOM 32 O LIG 1 1.990 -2.995 0.295 0.00 0.00 -0.276 OA BRANCH 29 33 ATOM 33 C LIG 1 3.557 -1.180 1.698 0.00 0.00 +0.107 C BRANCH 33 34 ATOM 34 C LIG 1 4.606 -0.172 2.200 0.00 0.00 +0.003 C ATOM 35 C LIG 1 4.169 1.268 1.913 0.00 0.00 +0.009 C BRANCH 34 37 ATOM 36 C LIG 1 7.114 0.338 2.261 0.00 0.00 +0.004 C ATOM 37 C LIG 1 6.001 -0.488 1.629 0.00 0.00 +0.001 C ENDBRANCH 34 37 ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 28 31 BRANCH 28 38 ATOM 38 C LIG 1 3.546 -2.108 -2.731 0.00 0.00 -0.005 C ATOM 39 C LIG 1 4.241 -3.448 -2.463 0.00 0.00 +0.008 C ATOM 40 C LIG 1 4.571 -0.972 -2.695 0.00 0.00 +0.008 C ENDBRANCH 28 38 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 1 24 BRANCH 1 41 ATOM 41 C LIG 1 -0.035 2.067 -1.641 0.00 0.00 +0.028 C BRANCH 41 42 ATOM 42 C LIG 1 0.610 2.341 -0.258 0.00 0.00 -0.009 C ATOM 43 C LIG 1 -0.354 2.296 0.943 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -0.966 3.659 1.242 0.00 0.00 +0.000 C ATOM 45 C LIG 1 0.104 4.682 1.629 0.00 0.00 +0.000 C ATOM 46 C LIG 1 1.478 4.375 1.029 0.00 0.00 +0.000 C ATOM 47 C LIG 1 1.354 3.700 -0.331 0.00 0.00 +0.003 C ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 21