REMARK Name = BDB025181 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.366 1.100 -1.762 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.753 0.187 -0.887 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.560 -0.986 -0.486 0.00 0.00 +0.082 C ATOM 4 C LIG 1 6.690 -0.583 0.477 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.765 -2.128 0.166 0.00 0.00 +0.027 C ATOM 6 C LIG 1 3.409 -2.278 -0.488 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.679 -0.979 -0.298 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.313 -0.930 0.051 0.00 0.00 +0.096 A ATOM 9 N LIG 1 0.441 -1.963 0.270 0.00 0.00 -0.214 NA ATOM 10 C LIG 1 -0.729 -1.414 0.522 0.00 0.00 +0.204 A ATOM 11 N LIG 1 -0.619 -0.036 0.585 0.00 0.00 -0.308 N ATOM 12 C LIG 1 0.678 0.292 0.221 0.00 0.00 +0.071 A ATOM 13 C LIG 1 1.346 1.508 0.050 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.698 1.450 -0.314 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.370 0.235 -0.507 0.00 0.00 +0.045 A ATOM 16 O LIG 1 6.553 1.046 -2.077 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.609 0.946 1.023 0.00 0.00 +0.091 C ATOM 18 C LIG 1 -2.399 0.564 2.287 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -3.307 1.711 2.735 0.00 0.00 +0.017 C ATOM 20 C LIG 1 -4.238 2.158 1.602 0.00 0.00 +0.098 C ATOM 21 C LIG 1 -3.455 2.538 0.342 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -2.533 1.407 -0.113 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 -5.125 3.300 2.041 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -6.344 3.315 1.996 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -4.446 4.370 2.491 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -5.147 5.016 2.720 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 5.126 2.916 -3.236 0.00 0.00 +0.282 C ATOM 28 O LIG 1 4.519 2.025 -2.300 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 N LIG 1 -1.908 -2.071 0.735 0.00 0.00 -0.274 N ATOM 30 C LIG 1 -1.726 -3.424 1.297 0.00 0.00 +0.138 C BRANCH 29 31 ATOM 31 C LIG 1 -2.878 -2.150 -0.317 0.00 0.00 +0.036 A ATOM 32 C LIG 1 -4.237 -2.319 0.012 0.00 0.00 +0.026 A ATOM 33 C LIG 1 -5.212 -2.384 -0.985 0.00 0.00 +0.040 A ATOM 34 C LIG 1 -4.836 -2.279 -2.317 0.00 0.00 +0.124 A ATOM 35 F LIG 1 -5.772 -2.342 -3.274 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -3.504 -2.111 -2.673 0.00 0.00 +0.040 A ATOM 37 C LIG 1 -2.528 -2.045 -1.676 0.00 0.00 +0.026 A ENDBRANCH 29 31 ENDBRANCH 10 29 TORSDOF 6