REMARK Name = BDB025050 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.926 -2.521 -0.584 0.00 0.00 +0.407 C ATOM 2 N LIG 1 -4.386 -1.226 -0.477 0.00 0.00 -0.234 N ATOM 3 C LIG 1 -5.306 -0.088 -0.270 0.00 0.00 +0.082 C ATOM 4 C LIG 1 -5.599 0.117 1.222 0.00 0.00 +0.028 C ATOM 5 C LIG 1 -4.812 1.180 -0.958 0.00 0.00 +0.027 C ATOM 6 C LIG 1 -3.446 1.568 -0.439 0.00 0.00 +0.041 C ATOM 7 C LIG 1 -2.503 0.400 -0.463 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -1.109 0.647 -0.441 0.00 0.00 +0.094 A ATOM 9 N LIG 1 -0.453 1.849 -0.395 0.00 0.00 -0.229 NA ATOM 10 C LIG 1 0.833 1.566 -0.393 0.00 0.00 +0.139 A ATOM 11 N LIG 1 1.046 0.206 -0.433 0.00 0.00 -0.322 N ATOM 12 C LIG 1 -0.202 -0.400 -0.454 0.00 0.00 +0.070 A ATOM 13 C LIG 1 -0.618 -1.729 -0.469 0.00 0.00 +0.030 A ATOM 14 C LIG 1 -2.000 -1.971 -0.478 0.00 0.00 +0.026 A ATOM 15 C LIG 1 -2.962 -0.945 -0.478 0.00 0.00 +0.045 A ATOM 16 O LIG 1 -4.318 -3.555 -0.832 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 2.299 -0.542 -0.396 0.00 0.00 +0.089 C ATOM 18 C LIG 1 2.789 -0.777 1.043 0.00 0.00 +0.026 C ATOM 19 C LIG 1 4.305 -0.986 1.153 0.00 0.00 +0.017 C ATOM 20 C LIG 1 4.912 -1.717 -0.046 0.00 0.00 +0.098 C ATOM 21 C LIG 1 4.563 -1.058 -1.393 0.00 0.00 +0.017 C ATOM 22 C LIG 1 3.418 -0.040 -1.309 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 4.495 -3.173 -0.016 0.00 0.00 +0.308 C ATOM 24 O LIG 1 3.482 -3.652 -0.498 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 5.364 -3.946 0.662 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 4.976 -4.846 0.620 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 10 27 ATOM 27 C LIG 1 1.890 2.742 -0.315 0.00 0.00 +0.121 C ATOM 28 C LIG 1 2.572 3.156 -1.610 0.00 0.00 +0.041 C ATOM 29 C LIG 1 1.496 4.026 -1.052 0.00 0.00 +0.041 C BRANCH 27 30 ATOM 30 N LIG 1 2.559 2.884 1.013 0.00 0.00 -0.257 N ATOM 31 N LIG 1 3.881 2.681 1.185 0.00 0.00 -0.177 NA ATOM 32 C LIG 1 4.062 2.945 2.485 0.00 0.00 +0.154 A ATOM 33 C LIG 1 2.865 3.305 3.130 0.00 0.00 +0.078 A ATOM 34 CL LIG 1 2.681 3.704 4.761 0.00 0.00 -0.080 Cl ATOM 35 C LIG 1 1.905 3.261 2.151 0.00 0.00 +0.129 A ENDBRANCH 27 30 ENDBRANCH 10 27 BRANCH 1 37 ATOM 36 C LIG 1 -6.887 -3.824 -0.484 0.00 0.00 +0.282 C ATOM 37 O LIG 1 -6.282 -2.534 -0.385 0.00 0.00 -0.453 OA ENDBRANCH 1 37 TORSDOF 6