REMARK Name = BDB049951 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -7.162 0.197 -2.368 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -6.798 0.738 -1.339 0.00 0.00 +0.251 C ATOM 3 C LIG 1 -5.509 0.515 -0.574 0.00 0.00 +0.069 C ATOM 4 C LIG 1 -4.599 -0.313 -1.119 0.00 0.00 +0.074 C ATOM 5 C LIG 1 -3.224 -0.695 -0.565 0.00 0.00 +0.133 C ATOM 6 N LIG 1 -2.628 -0.125 0.431 0.00 0.00 -0.083 NA ATOM 7 C LIG 1 -2.747 -1.795 -1.452 0.00 0.00 +0.027 A ATOM 8 C LIG 1 -3.730 -1.960 -2.437 0.00 0.00 +0.041 A ATOM 9 C LIG 1 -3.571 -2.881 -3.455 0.00 0.00 +0.024 A ATOM 10 C LIG 1 -2.420 -3.674 -3.459 0.00 0.00 +0.002 A ATOM 11 C LIG 1 -1.441 -3.519 -2.465 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -1.597 -2.567 -1.452 0.00 0.00 +0.012 A ATOM 13 N LIG 1 -4.750 -1.032 -2.297 0.00 0.00 -0.312 N ATOM 14 H LIG 1 -5.666 -1.110 -2.729 0.00 0.00 +0.152 HD ATOM 15 C LIG 1 -5.604 1.343 0.643 0.00 0.00 +0.010 A ATOM 16 C LIG 1 -6.823 2.033 0.544 0.00 0.00 +0.043 A ATOM 17 C LIG 1 -7.281 2.921 1.501 0.00 0.00 +0.039 A ATOM 18 C LIG 1 -6.476 3.115 2.619 0.00 0.00 +0.020 A ATOM 19 C LIG 1 -5.264 2.425 2.762 0.00 0.00 +0.016 A ATOM 20 BR LIG 1 -7.033 4.311 3.974 0.00 0.00 -0.050 Br ATOM 21 C LIG 1 -4.828 1.529 1.773 0.00 0.00 +0.011 A ATOM 22 N LIG 1 -7.501 1.679 -0.615 0.00 0.00 -0.281 N ATOM 23 H LIG 1 -8.411 2.013 -0.895 0.00 0.00 +0.155 HD ENDROOT BRANCH 6 24 ATOM 24 O LIG 1 -1.397 -0.711 0.736 0.00 0.00 -0.392 OA BRANCH 24 25 ATOM 25 C LIG 1 -0.572 0.232 1.422 0.00 0.00 +0.278 C BRANCH 25 26 ATOM 26 C LIG 1 0.374 0.927 0.428 0.00 0.00 +0.128 C BRANCH 26 27 ATOM 27 N LIG 1 1.356 0.022 -0.212 0.00 0.00 -0.297 NA ATOM 28 C LIG 1 1.966 0.660 -1.399 0.00 0.00 +0.100 C ATOM 29 C LIG 1 3.030 1.742 -1.085 0.00 0.00 +0.100 C ATOM 30 N LIG 1 4.106 1.309 -0.166 0.00 0.00 -0.298 NA ATOM 31 C LIG 1 3.489 0.683 1.022 0.00 0.00 +0.100 C ATOM 32 C LIG 1 2.434 -0.406 0.707 0.00 0.00 +0.100 C BRANCH 30 33 ATOM 33 C LIG 1 5.060 0.416 -0.863 0.00 0.00 +0.112 C BRANCH 33 34 ATOM 34 C LIG 1 6.283 -0.014 -0.026 0.00 0.00 +0.175 C BRANCH 34 35 ATOM 35 O LIG 1 5.964 -1.186 0.731 0.00 0.00 -0.376 OA BRANCH 35 36 ATOM 36 C LIG 1 7.099 -1.807 1.341 0.00 0.00 +0.187 C BRANCH 36 37 ATOM 37 C LIG 1 7.752 -0.955 2.432 0.00 0.00 +0.184 C BRANCH 37 38 ATOM 38 O LIG 1 8.669 -0.011 1.877 0.00 0.00 -0.393 OA ATOM 39 H LIG 1 9.388 -0.512 1.455 0.00 0.00 +0.209 HD ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 6 24 TORSDOF 10