REMARK Name = BDB006757 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.837 1.673 -0.344 0.00 0.00 -0.281 N ATOM 2 H LIG 1 -1.641 1.458 0.248 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 -1.150 2.143 -1.599 0.00 0.00 +0.235 C ATOM 4 O LIG 1 -0.357 2.495 -2.467 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 0.437 0.932 1.554 0.00 0.00 +0.142 A ATOM 6 C LIG 1 0.422 1.461 0.245 0.00 0.00 +0.076 A ATOM 7 C LIG 1 1.626 1.744 -0.401 0.00 0.00 +0.028 A ATOM 8 C LIG 1 2.843 1.510 0.242 0.00 0.00 +0.017 A ATOM 9 C LIG 1 2.863 0.982 1.539 0.00 0.00 +0.063 A ATOM 10 C LIG 1 1.657 0.687 2.191 0.00 0.00 +0.062 A BRANCH 5 12 ATOM 11 C LIG 1 -0.837 0.257 3.460 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -0.800 0.688 2.105 0.00 0.00 -0.493 OA ENDBRANCH 5 12 BRANCH 9 13 ATOM 13 C LIG 1 4.135 0.699 2.253 0.00 0.00 +0.342 C ATOM 14 O LIG 1 4.204 -0.027 3.231 0.00 0.00 -0.245 OA BRANCH 13 15 ATOM 15 O LIG 1 5.149 1.389 1.687 0.00 0.00 -0.421 OA BRANCH 15 16 ATOM 16 C LIG 1 6.438 1.185 2.290 0.00 0.00 +0.369 C ATOM 17 C LIG 1 7.242 2.451 2.009 0.00 0.00 +0.100 C BRANCH 16 18 ATOM 18 O LIG 1 7.075 0.066 1.659 0.00 0.00 -0.411 OA BRANCH 18 19 ATOM 19 C LIG 1 8.088 -0.479 2.365 0.00 0.00 +0.403 C ATOM 20 N LIG 1 8.601 -1.533 1.668 0.00 0.00 -0.279 N ATOM 21 H LIG 1 8.215 -1.680 0.748 0.00 0.00 +0.152 HD ATOM 22 O LIG 1 8.496 -0.087 3.449 0.00 0.00 -0.226 OA BRANCH 20 23 ATOM 23 C LIG 1 9.777 -2.253 2.103 0.00 0.00 +0.141 C BRANCH 23 24 ATOM 24 C LIG 1 9.561 -3.148 3.329 0.00 0.00 +0.157 C BRANCH 24 25 ATOM 25 O LIG 1 10.816 -3.756 3.677 0.00 0.00 -0.388 OA ATOM 26 H LIG 1 10.785 -3.882 4.648 0.00 0.00 +0.210 HD ENDBRANCH 24 25 BRANCH 24 27 ATOM 27 C LIG 1 8.546 -4.264 3.059 0.00 0.00 +0.188 C BRANCH 27 28 ATOM 28 O LIG 1 8.491 -5.153 4.177 0.00 0.00 -0.392 OA ATOM 29 H LIG 1 9.351 -5.612 4.192 0.00 0.00 +0.210 HD ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 9 13 ENDBRANCH 1 6 BRANCH 3 30 ATOM 30 C LIG 1 -2.667 2.133 -1.877 0.00 0.00 +0.150 C ATOM 31 C LIG 1 -3.048 0.921 -2.761 0.00 0.00 +0.074 C ATOM 32 C LIG 1 -4.469 0.529 -2.247 0.00 0.00 +0.109 C ATOM 33 C LIG 1 -4.263 0.769 -0.710 0.00 0.00 +0.080 C ATOM 34 N LIG 1 -3.441 1.999 -0.598 0.00 0.00 -0.300 NA ATOM 35 H LIG 1 -4.044 2.823 -0.498 0.00 0.00 +0.123 HD BRANCH 31 36 ATOM 36 C LIG 1 -2.905 1.093 -4.267 0.00 0.00 -0.004 A ATOM 37 C LIG 1 -2.501 -0.007 -5.044 0.00 0.00 +0.145 A ATOM 38 F LIG 1 -2.258 -1.178 -4.433 0.00 0.00 -0.204 F ATOM 39 C LIG 1 -2.364 0.086 -6.431 0.00 0.00 +0.076 A ATOM 40 CL LIG 1 -1.884 -1.282 -7.359 0.00 0.00 -0.081 Cl ATOM 41 C LIG 1 -2.623 1.293 -7.074 0.00 0.00 +0.023 A ATOM 42 C LIG 1 -3.028 2.397 -6.324 0.00 0.00 +0.002 A ATOM 43 C LIG 1 -3.170 2.298 -4.935 0.00 0.00 +0.007 A ENDBRANCH 31 36 BRANCH 32 44 ATOM 44 C LIG 1 -4.862 -0.920 -2.590 0.00 0.00 +0.010 A ATOM 45 C LIG 1 -4.111 -2.014 -2.120 0.00 0.00 +0.130 A ATOM 46 F LIG 1 -3.026 -1.812 -1.360 0.00 0.00 -0.205 F ATOM 47 C LIG 1 -4.441 -3.334 -2.420 0.00 0.00 +0.058 A ATOM 48 C LIG 1 -5.545 -3.596 -3.216 0.00 0.00 +0.044 A ATOM 49 CL LIG 1 -5.971 -5.218 -3.590 0.00 0.00 -0.083 Cl ATOM 50 C LIG 1 -6.311 -2.547 -3.712 0.00 0.00 +0.020 A ATOM 51 C LIG 1 -5.973 -1.222 -3.406 0.00 0.00 +0.009 A ENDBRANCH 32 44 BRANCH 32 52 ATOM 52 C LIG 1 -5.466 1.523 -2.743 0.00 0.00 +0.076 C ATOM 53 N LIG 1 -6.231 2.313 -3.118 0.00 0.00 -0.196 NA ENDBRANCH 32 52 BRANCH 33 54 ATOM 54 C LIG 1 -5.563 0.824 0.129 0.00 0.00 +0.026 C BRANCH 54 55 ATOM 55 C LIG 1 -5.429 0.694 1.677 0.00 0.00 -0.036 C ATOM 56 C LIG 1 -4.604 1.836 2.297 0.00 0.00 +0.010 C ATOM 57 C LIG 1 -6.852 0.756 2.273 0.00 0.00 +0.010 C ATOM 58 C LIG 1 -4.798 -0.659 2.067 0.00 0.00 +0.010 C ENDBRANCH 54 55 ENDBRANCH 33 54 ENDBRANCH 3 30 TORSDOF 18