REMARK Name = BDB055997 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.059 1.534 -0.141 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.510 2.702 -0.844 0.00 0.00 -0.324 NA ATOM 3 H LIG 1 -0.124 3.576 -0.498 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -0.369 2.641 -1.848 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 1.618 1.527 -0.207 0.00 0.00 +0.133 C BRANCH 5 6 ATOM 6 O LIG 1 2.071 1.631 -1.565 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 1.683 2.452 -1.919 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 2.278 2.640 0.627 0.00 0.00 +0.045 C BRANCH 8 9 ATOM 9 C LIG 1 3.802 2.801 0.417 0.00 0.00 +0.078 C BRANCH 9 10 ATOM 10 C LIG 1 4.552 1.478 0.639 0.00 0.00 +0.220 C ATOM 11 N LIG 1 4.513 0.657 -0.475 0.00 0.00 -0.285 N ATOM 12 H LIG 1 3.907 0.965 -1.235 0.00 0.00 +0.155 HD ATOM 13 O LIG 1 5.085 1.215 1.712 0.00 0.00 -0.275 OA BRANCH 11 14 ATOM 14 C LIG 1 5.101 -0.613 -0.633 0.00 0.00 +0.034 A ATOM 15 C LIG 1 5.947 -1.206 0.308 0.00 0.00 +0.026 A ATOM 16 C LIG 1 6.492 -2.472 0.070 0.00 0.00 +0.040 A ATOM 17 C LIG 1 6.191 -3.141 -1.108 0.00 0.00 +0.124 A ATOM 18 F LIG 1 6.713 -4.353 -1.334 0.00 0.00 -0.205 F ATOM 19 C LIG 1 5.356 -2.567 -2.058 0.00 0.00 +0.040 A ATOM 20 C LIG 1 4.812 -1.303 -1.820 0.00 0.00 +0.026 A ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 22 ATOM 21 C LIG 1 3.914 5.292 1.022 0.00 0.00 +0.004 C ATOM 22 C LIG 1 4.389 3.883 1.348 0.00 0.00 +0.009 C ENDBRANCH 9 22 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 23 ATOM 23 C LIG 1 -0.502 0.206 -0.756 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 N LIG 1 -1.808 -0.252 -0.247 0.00 0.00 -0.286 NA ATOM 25 C LIG 1 -2.224 -1.622 -0.665 0.00 0.00 +0.033 C ATOM 26 C LIG 1 -1.574 -2.134 -1.971 0.00 0.00 +0.029 C ATOM 27 C LIG 1 -1.793 -2.557 0.486 0.00 0.00 +0.029 C ATOM 28 C LIG 1 -3.768 -1.760 -0.860 0.00 0.00 +0.135 C ATOM 29 N LIG 1 -4.535 -1.010 0.122 0.00 0.00 -0.267 N ATOM 30 C LIG 1 -4.144 0.299 0.405 0.00 0.00 +0.234 C ATOM 31 O LIG 1 -4.728 1.048 1.188 0.00 0.00 -0.274 OA ATOM 32 C LIG 1 -2.886 0.751 -0.352 0.00 0.00 +0.181 C BRANCH 29 33 ATOM 33 C LIG 1 -5.794 -1.524 0.537 0.00 0.00 +0.055 A ATOM 34 C LIG 1 -7.017 -0.871 0.300 0.00 0.00 +0.062 A ATOM 35 CL LIG 1 -7.152 0.529 -0.711 0.00 0.00 -0.082 Cl ATOM 36 C LIG 1 -8.213 -1.426 0.772 0.00 0.00 +0.022 A ATOM 37 C LIG 1 -8.204 -2.634 1.469 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -7.001 -3.301 1.684 0.00 0.00 +0.002 A ATOM 39 C LIG 1 -5.804 -2.753 1.216 0.00 0.00 +0.025 A ENDBRANCH 29 33 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 11