REMARK Name = BDB044235 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.162 -0.106 -1.165 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.091 -0.085 -0.180 0.00 0.00 -0.308 N ATOM 3 H LIG 1 2.202 -1.002 -0.597 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.860 0.531 -0.204 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.594 1.514 0.487 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.150 0.324 0.740 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 2.911 -0.295 2.141 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 2.878 -1.839 2.214 0.00 0.00 -0.009 C ATOM 9 C LIG 1 1.738 -2.305 3.138 0.00 0.00 +0.003 C ATOM 10 C LIG 1 1.684 -3.827 3.243 0.00 0.00 +0.000 C ATOM 11 C LIG 1 3.017 -4.404 3.707 0.00 0.00 +0.000 C ATOM 12 C LIG 1 4.169 -3.936 2.824 0.00 0.00 +0.000 C ATOM 13 C LIG 1 4.214 -2.413 2.719 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 4.548 0.005 0.149 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 4.525 -1.322 -0.423 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 5.428 -1.684 -0.338 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 5.008 0.963 -0.981 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 4.141 0.814 -2.115 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 4.039 -0.152 -2.222 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 5.052 2.438 -0.561 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 7.460 3.057 -1.121 0.00 0.00 +0.007 C ATOM 22 C LIG 1 5.982 3.348 -1.396 0.00 0.00 -0.015 C ATOM 23 C LIG 1 5.695 3.305 -2.896 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 -1.441 0.562 -0.958 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -1.451 1.250 -0.205 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -2.623 -0.031 -1.308 0.00 0.00 +0.257 C ATOM 27 O LIG 1 -2.767 -1.029 -1.995 0.00 0.00 -0.269 OA BRANCH 26 28 ATOM 28 C LIG 1 -3.842 0.668 -0.738 0.00 0.00 +0.101 C ATOM 29 N LIG 1 -4.386 0.352 0.400 0.00 0.00 -0.162 NA BRANCH 29 30 ATOM 30 C LIG 1 -3.861 -0.702 1.091 0.00 0.00 +0.326 C ATOM 31 N LIG 1 -4.793 -1.630 1.502 0.00 0.00 -0.280 N ATOM 32 C LIG 1 -4.373 -2.844 2.194 0.00 0.00 +0.137 C ATOM 33 C LIG 1 -5.342 -3.995 1.905 0.00 0.00 +0.179 C ATOM 34 O LIG 1 -6.701 -3.714 2.272 0.00 0.00 -0.377 OA ATOM 35 C LIG 1 -7.038 -2.319 2.246 0.00 0.00 +0.179 C ATOM 36 C LIG 1 -6.227 -1.508 1.232 0.00 0.00 +0.137 C ATOM 37 O LIG 1 -2.668 -0.810 1.354 0.00 0.00 -0.250 OA ENDBRANCH 29 30 BRANCH 28 38 ATOM 38 C LIG 1 -4.338 1.827 -1.572 0.00 0.00 +0.093 C BRANCH 38 39 ATOM 39 C LIG 1 -5.807 2.127 -1.404 0.00 0.00 -0.042 A ATOM 40 C LIG 1 -6.233 3.124 -0.514 0.00 0.00 +0.004 A ATOM 41 C LIG 1 -7.593 3.394 -0.351 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -8.540 2.665 -1.068 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -8.128 1.665 -1.948 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -6.769 1.395 -2.116 0.00 0.00 +0.004 A ENDBRANCH 38 39 ENDBRANCH 28 38 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 45 ATOM 45 C LIG 1 0.317 -0.076 -2.628 0.00 0.00 +0.086 C BRANCH 45 46 ATOM 46 C LIG 1 0.507 1.299 -3.176 0.00 0.00 +0.038 A ATOM 47 N LIG 1 1.671 2.018 -3.041 0.00 0.00 -0.348 N ATOM 48 H LIG 1 2.529 1.722 -2.580 0.00 0.00 +0.166 HD ATOM 49 C LIG 1 1.473 3.228 -3.645 0.00 0.00 +0.196 A ATOM 50 N LIG 1 0.273 3.319 -4.171 0.00 0.00 -0.244 NA ATOM 51 C LIG 1 -0.336 2.127 -3.885 0.00 0.00 +0.133 A ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 17