REMARK Name = BDB045185 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.452 -1.869 1.137 0.00 0.00 -0.044 A ATOM 2 C LIG 1 -0.139 -1.490 1.469 0.00 0.00 +0.049 A ATOM 3 C LIG 1 0.377 -1.752 2.740 0.00 0.00 +0.121 A ATOM 4 C LIG 1 -0.423 -2.402 3.682 0.00 0.00 +0.045 A ATOM 5 C LIG 1 -1.726 -2.784 3.364 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -2.239 -2.519 2.096 0.00 0.00 +0.004 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -2.007 -1.576 -0.238 0.00 0.00 +0.040 C BRANCH 7 12 ATOM 8 C LIG 1 -5.937 0.132 0.036 0.00 0.00 +0.403 C ATOM 9 N LIG 1 -4.659 0.131 -0.459 0.00 0.00 -0.267 N ATOM 10 C LIG 1 -4.297 -0.066 -1.850 0.00 0.00 +0.115 C ATOM 11 C LIG 1 -2.799 0.258 -1.900 0.00 0.00 +0.022 C ATOM 12 C LIG 1 -2.312 -0.081 -0.466 0.00 0.00 +0.016 C ATOM 13 C LIG 1 -3.504 0.397 0.374 0.00 0.00 +0.115 C ATOM 14 O LIG 1 -6.214 0.345 1.210 0.00 0.00 -0.226 OA BRANCH 8 15 ATOM 15 O LIG 1 -6.853 -0.136 -0.933 0.00 0.00 -0.451 OA BRANCH 15 17 ATOM 16 C LIG 1 -8.803 1.249 -0.560 0.00 0.00 +0.048 C ATOM 17 C LIG 1 -8.224 -0.152 -0.513 0.00 0.00 +0.230 C ENDBRANCH 15 17 ENDBRANCH 8 15 BRANCH 11 18 ATOM 18 C LIG 1 -2.058 -0.447 -3.035 0.00 0.00 +0.125 C BRANCH 18 19 ATOM 19 C LIG 1 -2.419 0.113 -4.385 0.00 0.00 +0.305 C ATOM 20 O LIG 1 -3.273 0.944 -4.637 0.00 0.00 -0.251 OA BRANCH 19 21 ATOM 21 O LIG 1 -1.676 -0.431 -5.368 0.00 0.00 -0.481 OA ATOM 22 H LIG 1 -1.999 0.002 -6.186 0.00 0.00 +0.295 HD ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 11 18 ENDBRANCH 7 12 ENDBRANCH 1 7 BRANCH 3 23 ATOM 23 O LIG 1 1.632 -1.432 3.181 0.00 0.00 -0.492 OA BRANCH 23 24 ATOM 24 C LIG 1 2.473 -0.710 2.278 0.00 0.00 +0.235 C BRANCH 24 25 ATOM 25 C LIG 1 3.799 -0.434 2.982 0.00 0.00 +0.100 C BRANCH 25 26 ATOM 26 C LIG 1 4.699 0.422 2.170 0.00 0.00 +0.086 A ATOM 27 C LIG 1 5.241 1.655 2.464 0.00 0.00 +0.126 A ATOM 28 C LIG 1 5.166 2.574 3.613 0.00 0.00 +0.088 C ATOM 29 O LIG 1 6.007 2.041 1.402 0.00 0.00 -0.440 OA ATOM 30 C LIG 1 5.894 1.010 0.505 0.00 0.00 +0.228 A ATOM 31 N LIG 1 5.119 0.024 0.921 0.00 0.00 -0.214 NA BRANCH 30 32 ATOM 32 C LIG 1 6.623 1.143 -0.753 0.00 0.00 +0.037 A ATOM 33 C LIG 1 6.562 0.111 -1.703 0.00 0.00 +0.013 A ATOM 34 C LIG 1 7.247 0.212 -2.916 0.00 0.00 +0.001 A ATOM 35 C LIG 1 8.003 1.347 -3.196 0.00 0.00 +0.000 A ATOM 36 C LIG 1 8.075 2.382 -2.265 0.00 0.00 +0.001 A ATOM 37 C LIG 1 7.389 2.280 -1.052 0.00 0.00 +0.013 A ENDBRANCH 30 32 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 12