REMARK Name = BDB011471 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.683 1.262 -0.440 0.00 0.00 +0.204 C ATOM 2 C LIG 1 -1.764 0.346 -1.692 0.00 0.00 +0.142 C ATOM 3 C LIG 1 -3.155 -0.318 -1.820 0.00 0.00 +0.078 C ATOM 4 C LIG 1 -3.334 -1.000 -3.171 0.00 0.00 +0.164 C ATOM 5 O LIG 1 -3.130 -0.067 -4.228 0.00 0.00 -0.379 OA ATOM 6 C LIG 1 -1.796 0.437 -4.234 0.00 0.00 +0.164 C ATOM 7 C LIG 1 -1.527 1.217 -2.954 0.00 0.00 +0.078 C ATOM 8 O LIG 1 -0.741 -0.671 -1.762 0.00 0.00 -0.478 OA ATOM 9 C LIG 1 -0.443 -1.328 -0.604 0.00 0.00 +0.181 A ATOM 10 C LIG 1 0.294 -0.714 0.423 0.00 0.00 +0.082 A ATOM 11 C LIG 1 0.682 -1.496 1.524 0.00 0.00 +0.030 A ATOM 12 C LIG 1 0.358 -2.853 1.594 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -0.349 -3.443 0.556 0.00 0.00 +0.162 A ATOM 14 F LIG 1 -0.652 -4.746 0.623 0.00 0.00 -0.202 F ATOM 15 N LIG 1 0.643 0.669 0.356 0.00 0.00 -0.262 N ATOM 16 C LIG 1 -0.741 -2.691 -0.540 0.00 0.00 +0.202 A ATOM 17 F LIG 1 -1.422 -3.277 -1.538 0.00 0.00 -0.199 F ATOM 18 C LIG 1 -0.222 1.650 -0.140 0.00 0.00 +0.244 C ATOM 19 O LIG 1 0.152 2.808 -0.348 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 21 ATOM 20 C LIG 1 -3.075 1.528 1.611 0.00 0.00 +0.230 C ATOM 21 N LIG 1 -2.335 0.721 0.769 0.00 0.00 -0.299 N ATOM 22 H LIG 1 -2.012 -0.159 1.145 0.00 0.00 +0.150 HD ATOM 23 O LIG 1 -3.379 2.685 1.334 0.00 0.00 -0.274 OA BRANCH 20 24 ATOM 24 C LIG 1 -3.511 0.832 2.922 0.00 0.00 +0.137 C ATOM 25 C LIG 1 -4.649 -0.141 2.622 0.00 0.00 +0.034 C BRANCH 24 27 ATOM 26 C LIG 1 -2.860 2.549 4.517 0.00 0.00 +0.101 C ATOM 27 N LIG 1 -3.972 1.815 3.921 0.00 0.00 -0.309 NA ATOM 28 H LIG 1 -4.573 2.489 3.435 0.00 0.00 +0.122 HD ENDBRANCH 24 27 ENDBRANCH 20 24 ENDBRANCH 1 21 BRANCH 15 29 ATOM 29 C LIG 1 1.977 1.103 0.822 0.00 0.00 +0.153 C BRANCH 29 30 ATOM 30 C LIG 1 3.150 0.294 0.267 0.00 0.00 +0.020 A ATOM 31 C LIG 1 3.430 0.267 -1.138 0.00 0.00 -0.010 A ATOM 32 C LIG 1 4.480 -0.561 -1.611 0.00 0.00 -0.016 A ATOM 33 C LIG 1 4.765 -0.643 -2.985 0.00 0.00 +0.023 A ATOM 34 C LIG 1 4.035 0.101 -3.906 0.00 0.00 +0.018 A ATOM 35 C LIG 1 3.025 0.945 -3.473 0.00 0.00 +0.016 A ATOM 36 BR LIG 1 4.432 -0.025 -5.748 0.00 0.00 -0.050 Br ATOM 37 C LIG 1 5.248 -1.296 -0.706 0.00 0.00 +0.012 A ATOM 38 C LIG 1 5.007 -1.226 0.665 0.00 0.00 +0.046 A ATOM 39 C LIG 1 2.733 1.027 -2.108 0.00 0.00 +0.010 A ATOM 40 C LIG 1 3.971 -0.436 1.160 0.00 0.00 +0.125 A BRANCH 40 41 ATOM 41 O LIG 1 3.675 -0.322 2.495 0.00 0.00 -0.495 OA ATOM 42 C LIG 1 4.532 -0.976 3.423 0.00 0.00 +0.277 C ENDBRANCH 40 41 ENDBRANCH 29 30 ENDBRANCH 15 29 TORSDOF 6