REMARK Name = BDB006731 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.084 -0.270 -0.531 0.00 0.00 -0.231 N ATOM 2 C LIG 1 -2.341 0.911 -0.320 0.00 0.00 +0.048 A ATOM 3 C LIG 1 -2.920 2.239 0.004 0.00 0.00 +0.066 C ATOM 4 C LIG 1 -1.024 0.522 -0.395 0.00 0.00 +0.031 A ATOM 5 C LIG 1 0.373 1.008 -0.319 0.00 0.00 +0.149 C ATOM 6 N LIG 1 1.160 -0.237 -0.576 0.00 0.00 -0.253 N ATOM 7 C LIG 1 0.302 -1.371 -0.745 0.00 0.00 +0.272 C ATOM 8 O LIG 1 0.598 -2.533 -0.980 0.00 0.00 -0.268 OA ATOM 9 C LIG 1 -1.039 -0.840 -0.629 0.00 0.00 +0.154 A ATOM 10 N LIG 1 -2.258 -1.349 -0.707 0.00 0.00 -0.161 NA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 2.553 -0.269 -0.658 0.00 0.00 +0.055 A ATOM 12 C LIG 1 3.265 -1.412 -0.738 0.00 0.00 +0.118 A ATOM 13 N LIG 1 4.653 -1.372 -0.801 0.00 0.00 -0.285 N ATOM 14 C LIG 1 5.388 -0.203 -0.788 0.00 0.00 +0.164 A ATOM 15 N LIG 1 6.670 -0.486 -0.856 0.00 0.00 -0.129 NA ATOM 16 N LIG 1 6.796 -1.854 -0.914 0.00 0.00 -0.134 NA ATOM 17 C LIG 1 4.681 1.038 -0.715 0.00 0.00 -0.004 A ATOM 18 C LIG 1 5.395 2.366 -0.709 0.00 0.00 +0.047 C ATOM 19 C LIG 1 5.588 -2.382 -0.880 0.00 0.00 +0.135 A ATOM 20 C LIG 1 5.255 -3.823 -0.920 0.00 0.00 +0.088 C ATOM 21 C LIG 1 3.327 0.985 -0.656 0.00 0.00 +0.032 A ENDBRANCH 6 11 BRANCH 5 22 ATOM 22 C LIG 1 0.546 1.618 1.055 0.00 0.00 +0.013 A ATOM 23 C LIG 1 0.610 0.847 2.225 0.00 0.00 +0.130 A ATOM 24 F LIG 1 0.514 -0.487 2.159 0.00 0.00 -0.205 F ATOM 25 C LIG 1 0.773 1.428 3.479 0.00 0.00 +0.058 A ATOM 26 C LIG 1 0.874 2.810 3.581 0.00 0.00 +0.044 A ATOM 27 CL LIG 1 1.073 3.543 5.124 0.00 0.00 -0.083 Cl ATOM 28 C LIG 1 0.814 3.607 2.440 0.00 0.00 +0.020 A ATOM 29 C LIG 1 0.650 3.016 1.184 0.00 0.00 +0.010 A ENDBRANCH 5 22 BRANCH 1 31 ATOM 30 C LIG 1 -5.140 -1.590 -0.285 0.00 0.00 +0.241 A ATOM 31 C LIG 1 -4.487 -0.423 -0.685 0.00 0.00 +0.127 A ATOM 32 C LIG 1 -5.253 0.578 -1.297 0.00 0.00 +0.034 A ATOM 33 C LIG 1 -6.620 0.389 -1.477 0.00 0.00 +0.022 A ATOM 34 C LIG 1 -7.180 -0.797 -1.041 0.00 0.00 +0.115 A ATOM 35 N LIG 1 -6.476 -1.780 -0.446 0.00 0.00 -0.220 NA BRANCH 30 37 ATOM 36 C LIG 1 -5.112 -3.794 0.508 0.00 0.00 +0.279 C ATOM 37 O LIG 1 -4.451 -2.537 0.441 0.00 0.00 -0.478 OA ENDBRANCH 30 37 ENDBRANCH 1 31 TORSDOF 4