REMARK Name = BDB018042 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.431 -0.020 -0.301 0.00 0.00 -0.270 N ATOM 2 C LIG 1 2.082 -1.316 0.083 0.00 0.00 +0.225 C ATOM 3 O LIG 1 2.681 -2.364 -0.107 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 0.747 -1.272 0.780 0.00 0.00 +0.104 C ATOM 5 C LIG 1 -0.418 -1.694 -0.111 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -1.570 -0.867 0.500 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -2.798 -0.764 -0.375 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -3.885 -1.353 0.276 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -5.141 -1.420 -0.287 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -5.295 -0.866 -1.558 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -4.216 -0.263 -2.228 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -6.840 -0.915 -2.319 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -3.507 -1.817 1.528 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -4.116 -2.256 2.202 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -2.952 -0.206 -1.633 0.00 0.00 +0.009 A ATOM 16 N LIG 1 -0.946 0.468 0.782 0.00 0.00 -0.279 NA ATOM 17 C LIG 1 -2.163 -1.556 1.786 0.00 0.00 +0.243 C ATOM 18 O LIG 1 -1.585 -1.808 2.832 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 0.485 0.208 1.061 0.00 0.00 +0.088 C ATOM 20 C LIG 1 1.414 0.932 0.082 0.00 0.00 +0.133 C ENDROOT BRANCH 5 21 ATOM 21 C LIG 1 -0.661 -3.186 -0.268 0.00 0.00 -0.004 A ATOM 22 C LIG 1 -1.163 -3.669 -1.489 0.00 0.00 +0.145 A ATOM 23 F LIG 1 -1.395 -2.801 -2.487 0.00 0.00 -0.204 F ATOM 24 C LIG 1 -1.424 -5.026 -1.685 0.00 0.00 +0.076 A ATOM 25 CL LIG 1 -2.049 -5.590 -3.187 0.00 0.00 -0.081 Cl ATOM 26 C LIG 1 -1.184 -5.935 -0.659 0.00 0.00 +0.023 A ATOM 27 C LIG 1 -0.684 -5.479 0.559 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -0.425 -4.118 0.754 0.00 0.00 +0.007 A ENDBRANCH 5 21 BRANCH 1 32 ATOM 29 C LIG 1 5.857 1.156 -2.549 0.00 0.00 +0.059 A ATOM 30 C LIG 1 4.862 2.081 -2.232 0.00 0.00 +0.017 A ATOM 31 C LIG 1 3.738 1.686 -1.493 0.00 0.00 +0.024 A ATOM 32 C LIG 1 3.579 0.361 -1.053 0.00 0.00 +0.036 A ATOM 33 C LIG 1 4.590 -0.553 -1.381 0.00 0.00 +0.024 A ATOM 34 C LIG 1 5.717 -0.165 -2.121 0.00 0.00 +0.017 A BRANCH 29 36 ATOM 35 O LIG 1 7.213 2.750 -3.735 0.00 0.00 -0.245 OA ATOM 36 C LIG 1 7.028 1.616 -3.332 0.00 0.00 +0.337 C BRANCH 36 37 ATOM 37 O LIG 1 7.914 0.635 -3.574 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 8.620 1.075 -4.091 0.00 0.00 +0.295 HD ENDBRANCH 36 37 ENDBRANCH 29 36 ENDBRANCH 1 32 BRANCH 16 39 ATOM 39 C LIG 1 -1.639 1.252 1.816 0.00 0.00 +0.089 C BRANCH 39 40 ATOM 40 C LIG 1 -1.569 2.774 1.607 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -0.191 3.414 1.770 0.00 0.00 +0.005 C ATOM 42 C LIG 1 -0.498 4.843 2.188 0.00 0.00 +0.000 C ATOM 43 C LIG 1 -1.639 4.674 3.172 0.00 0.00 +0.000 C ATOM 44 C LIG 1 -2.469 3.522 2.614 0.00 0.00 +0.005 C ENDBRANCH 39 40 ENDBRANCH 16 39 TORSDOF 6