REMARK Name = BDB025064 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.222 -2.794 0.796 0.00 0.00 +0.407 C ATOM 2 N LIG 1 -4.573 -2.505 -0.417 0.00 0.00 -0.234 N ATOM 3 C LIG 1 -4.910 -3.275 -1.641 0.00 0.00 +0.082 C ATOM 4 C LIG 1 -6.322 -2.928 -2.148 0.00 0.00 +0.028 C ATOM 5 C LIG 1 -3.943 -3.079 -2.819 0.00 0.00 +0.027 C ATOM 6 C LIG 1 -2.515 -2.990 -2.330 0.00 0.00 +0.041 C ATOM 7 C LIG 1 -2.430 -1.810 -1.407 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -1.326 -0.932 -1.424 0.00 0.00 +0.094 A ATOM 9 N LIG 1 -0.217 -0.965 -2.229 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 0.538 0.051 -1.861 0.00 0.00 +0.115 A ATOM 11 N LIG 1 -0.067 0.767 -0.841 0.00 0.00 -0.324 N ATOM 12 C LIG 1 -1.258 0.136 -0.537 0.00 0.00 +0.069 A ATOM 13 C LIG 1 -2.266 0.372 0.401 0.00 0.00 +0.030 A ATOM 14 C LIG 1 -3.355 -0.510 0.418 0.00 0.00 +0.026 A ATOM 15 C LIG 1 -3.457 -1.597 -0.460 0.00 0.00 +0.045 A ATOM 16 O LIG 1 -5.004 -2.266 1.881 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 0.483 1.952 -0.185 0.00 0.00 +0.089 C ATOM 18 C LIG 1 0.864 1.689 1.282 0.00 0.00 +0.026 C ATOM 19 C LIG 1 1.497 2.923 1.927 0.00 0.00 +0.017 C ATOM 20 C LIG 1 0.594 4.151 1.778 0.00 0.00 +0.098 C ATOM 21 C LIG 1 0.245 4.425 0.312 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -0.400 3.201 -0.344 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 1.176 5.381 2.448 0.00 0.00 +0.308 C ATOM 24 O LIG 1 0.597 5.997 3.331 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 2.382 5.768 1.982 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 2.761 5.211 1.279 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 -6.808 -4.156 1.879 0.00 0.00 +0.282 C ATOM 28 O LIG 1 -6.138 -3.802 0.668 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 1.873 0.363 -2.474 0.00 0.00 +0.109 C BRANCH 29 30 ATOM 30 C LIG 1 3.045 0.132 -1.542 0.00 0.00 -0.037 A ATOM 31 C LIG 1 3.191 -1.077 -0.850 0.00 0.00 +0.044 A ATOM 32 C LIG 1 4.270 -1.259 0.011 0.00 0.00 +0.145 A ATOM 33 F LIG 1 4.382 -2.420 0.676 0.00 0.00 -0.204 F ATOM 34 C LIG 1 5.231 -0.261 0.207 0.00 0.00 +0.069 A ATOM 35 C LIG 1 5.103 0.932 -0.504 0.00 0.00 +0.026 A ATOM 36 C LIG 1 4.024 1.123 -1.377 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 N LIG 1 6.276 -0.540 1.115 0.00 0.00 -0.283 N ATOM 38 H LIG 1 6.240 -1.466 1.530 0.00 0.00 +0.155 HD ATOM 39 C LIG 1 7.285 0.309 1.521 0.00 0.00 +0.214 C ATOM 40 O LIG 1 7.429 1.482 1.192 0.00 0.00 -0.276 OA ATOM 41 C LIG 1 8.233 -0.343 2.495 0.00 0.00 +0.109 C ENDBRANCH 34 37 ENDBRANCH 29 30 ENDBRANCH 10 29 TORSDOF 7