REMARK Name = BDB022839 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.647 -0.748 -0.453 0.00 0.00 +0.014 C ATOM 2 C LIG 1 -0.086 -0.434 0.865 0.00 0.00 -0.001 C ATOM 3 C LIG 1 -0.669 0.994 0.905 0.00 0.00 +0.151 C ATOM 4 C LIG 1 -1.998 0.941 0.122 0.00 0.00 +0.166 C ATOM 5 C LIG 1 -2.381 -0.554 0.024 0.00 0.00 +0.120 C ATOM 6 C LIG 1 -1.389 -1.265 0.961 0.00 0.00 +0.037 C ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -3.797 -0.794 0.258 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -4.796 -0.209 -0.492 0.00 0.00 +0.148 A ATOM 9 C LIG 1 -6.018 -0.681 -0.034 0.00 0.00 +0.058 A ATOM 10 C LIG 1 -7.168 -0.190 -0.671 0.00 0.00 +0.130 A ATOM 11 N LIG 1 -7.030 0.691 -1.677 0.00 0.00 -0.202 NA ATOM 12 C LIG 1 -5.785 1.062 -2.014 0.00 0.00 +0.226 A ATOM 13 CL LIG 1 -5.670 2.188 -3.298 0.00 0.00 -0.041 Cl ATOM 14 C LIG 1 -5.735 -1.589 1.021 0.00 0.00 +0.032 A ATOM 15 N LIG 1 -4.607 0.675 -1.489 0.00 0.00 -0.199 NA ATOM 16 C LIG 1 -4.364 -1.654 1.166 0.00 0.00 +0.089 A BRANCH 10 17 ATOM 17 N LIG 1 -8.455 -0.574 -0.329 0.00 0.00 -0.342 N ATOM 18 H LIG 1 -8.545 -1.495 0.077 0.00 0.00 +0.144 HD ATOM 19 H LIG 1 -9.120 -0.332 -1.055 0.00 0.00 +0.144 HD ENDBRANCH 10 17 ENDBRANCH 5 7 BRANCH 3 20 ATOM 20 O LIG 1 0.212 1.974 0.380 0.00 0.00 -0.389 OA ATOM 21 H LIG 1 -0.117 2.156 -0.527 0.00 0.00 +0.210 HD ENDBRANCH 3 20 BRANCH 4 22 ATOM 22 O LIG 1 -1.807 1.503 -1.184 0.00 0.00 -0.387 OA ATOM 23 H LIG 1 -2.683 1.457 -1.624 0.00 0.00 +0.210 HD ENDBRANCH 4 22 BRANCH 2 24 ATOM 24 C LIG 1 0.815 -0.748 2.092 0.00 0.00 +0.014 C BRANCH 24 25 ATOM 25 C LIG 1 2.026 0.165 2.348 0.00 0.00 +0.036 C BRANCH 25 26 ATOM 26 C LIG 1 3.227 -0.063 1.466 0.00 0.00 -0.043 A ATOM 27 C LIG 1 3.719 0.975 0.654 0.00 0.00 +0.032 A ATOM 28 C LIG 1 4.831 0.819 -0.168 0.00 0.00 +0.076 A ATOM 29 C LIG 1 5.486 -0.426 -0.174 0.00 0.00 +0.037 A ATOM 30 C LIG 1 6.605 -0.582 -1.003 0.00 0.00 +0.036 A ATOM 31 C LIG 1 7.028 0.483 -1.788 0.00 0.00 +0.081 A ATOM 32 C LIG 1 6.325 1.687 -1.718 0.00 0.00 +0.135 A ATOM 33 CL LIG 1 8.412 0.288 -2.797 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 5.007 -1.460 0.641 0.00 0.00 +0.133 A ATOM 35 F LIG 1 5.627 -2.651 0.649 0.00 0.00 -0.205 F ATOM 36 N LIG 1 5.246 1.851 -0.926 0.00 0.00 -0.231 NA ATOM 37 C LIG 1 3.894 -1.289 1.457 0.00 0.00 +0.042 A BRANCH 32 38 ATOM 38 N LIG 1 6.656 2.792 -2.503 0.00 0.00 -0.342 N ATOM 39 H LIG 1 6.058 3.564 -2.222 0.00 0.00 +0.144 HD ATOM 40 H LIG 1 7.644 3.012 -2.453 0.00 0.00 +0.144 HD ENDBRANCH 32 38 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 2 24 TORSDOF 8