REMARK Name = BDB008061 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.024 -0.428 -0.275 0.00 0.00 +0.195 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.556 -0.606 -0.114 0.00 0.00 +0.131 A ATOM 3 C LIG 1 -1.393 0.090 -0.460 0.00 0.00 +0.021 A ATOM 4 C LIG 1 -1.814 1.351 -1.023 0.00 0.00 +0.006 A ATOM 5 C LIG 1 -3.208 1.383 -0.982 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -3.966 2.468 -1.441 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -3.275 3.560 -1.968 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -1.888 3.566 -2.041 0.00 0.00 +0.021 A ATOM 9 CL LIG 1 -4.163 4.920 -2.543 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 -1.149 2.469 -1.577 0.00 0.00 +0.012 A ATOM 11 N LIG 1 -3.624 0.194 -0.443 0.00 0.00 -0.349 N ATOM 12 H LIG 1 -4.590 -0.074 -0.305 0.00 0.00 +0.166 HD BRANCH 2 13 ATOM 13 C LIG 1 -2.705 -1.920 0.475 0.00 0.00 +0.356 C ATOM 14 O LIG 1 -1.794 -2.645 0.847 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 O LIG 1 -4.031 -2.225 0.569 0.00 0.00 -0.460 OA BRANCH 15 17 ATOM 16 C LIG 1 -5.798 -3.719 1.163 0.00 0.00 +0.048 C ATOM 17 C LIG 1 -4.296 -3.516 1.133 0.00 0.00 +0.229 C ENDBRANCH 15 17 ENDBRANCH 13 15 ENDBRANCH 2 13 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 C LIG 1 1.082 0.686 -0.059 0.00 0.00 +0.239 C ATOM 19 N LIG 1 0.985 1.327 1.165 0.00 0.00 -0.309 N ATOM 20 H LIG 1 0.212 1.072 1.768 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 1.930 0.971 -0.903 0.00 0.00 -0.273 OA BRANCH 19 22 ATOM 22 C LIG 1 1.879 2.398 1.634 0.00 0.00 +0.026 C ATOM 23 C LIG 1 1.787 3.632 0.724 0.00 0.00 +0.031 C ATOM 24 C LIG 1 3.332 1.904 1.713 0.00 0.00 +0.031 C ATOM 25 C LIG 1 1.430 2.805 3.050 0.00 0.00 +0.031 C ENDBRANCH 19 22 ENDBRANCH 1 18 BRANCH 1 26 ATOM 26 N LIG 1 0.378 -1.363 -1.352 0.00 0.00 -0.284 N ATOM 27 C LIG 1 0.317 -1.000 -2.683 0.00 0.00 +0.329 C ATOM 28 O LIG 1 0.701 -1.687 -3.623 0.00 0.00 -0.279 OA BRANCH 26 29 ATOM 29 C LIG 1 1.101 -2.578 -0.997 0.00 0.00 +0.146 C BRANCH 29 30 ATOM 30 C LIG 1 2.567 -2.326 -0.746 0.00 0.00 +0.011 A ATOM 31 C LIG 1 3.039 -2.091 0.551 0.00 0.00 +0.166 A ATOM 32 F LIG 1 2.181 -2.111 1.582 0.00 0.00 -0.202 F ATOM 33 C LIG 1 4.381 -1.811 0.788 0.00 0.00 +0.197 A ATOM 34 F LIG 1 4.805 -1.585 2.040 0.00 0.00 -0.199 F ATOM 35 C LIG 1 5.276 -1.763 -0.269 0.00 0.00 +0.196 A ATOM 36 F LIG 1 6.571 -1.499 -0.043 0.00 0.00 -0.199 F ATOM 37 C LIG 1 4.826 -1.992 -1.563 0.00 0.00 +0.162 A ATOM 38 F LIG 1 5.686 -1.950 -2.590 0.00 0.00 -0.202 F ATOM 39 C LIG 1 3.482 -2.270 -1.810 0.00 0.00 +0.049 A ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 9