REMARK Name = BDB023533 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.717 -0.089 -0.569 0.00 0.00 +0.194 C ATOM 2 N LIG 1 -3.735 0.921 0.501 0.00 0.00 -0.256 N ATOM 3 C LIG 1 -2.673 0.807 1.373 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -2.406 1.469 2.357 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -1.817 -0.260 0.863 0.00 0.00 +0.048 A ATOM 6 C LIG 1 -0.593 -0.685 1.363 0.00 0.00 +0.020 A ATOM 7 C LIG 1 0.110 -1.678 0.662 0.00 0.00 -0.013 A ATOM 8 C LIG 1 -0.462 -2.174 -0.538 0.00 0.00 +0.045 A ATOM 9 C LIG 1 -1.696 -1.715 -1.008 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -2.180 -2.203 -2.157 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -2.393 -0.766 -0.295 0.00 0.00 +0.054 A ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 -3.800 0.623 -1.931 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -4.974 0.588 -2.708 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -5.055 1.260 -3.932 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.966 1.993 -4.392 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.067 2.824 -5.895 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.800 2.066 -3.637 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.720 1.392 -2.414 0.00 0.00 +0.010 A ENDBRANCH 1 12 BRANCH 1 20 ATOM 19 C LIG 1 -4.849 -2.224 -0.895 0.00 0.00 +0.197 C ATOM 20 O LIG 1 -4.844 -0.930 -0.316 0.00 0.00 -0.351 OA ENDBRANCH 1 20 BRANCH 7 21 ATOM 21 C LIG 1 1.476 -2.200 1.122 0.00 0.00 +0.091 C ATOM 22 C LIG 1 1.741 -2.005 2.626 0.00 0.00 +0.047 C BRANCH 21 23 ATOM 23 C LIG 1 2.623 -1.632 0.222 0.00 0.00 +0.028 C ATOM 24 C LIG 1 2.689 -0.090 0.216 0.00 0.00 +0.025 C ATOM 25 C LIG 1 4.022 0.420 -0.320 0.00 0.00 +0.108 C ATOM 26 N LIG 1 5.151 -0.065 0.472 0.00 0.00 -0.300 N ATOM 27 C LIG 1 6.382 0.591 0.570 0.00 0.00 +0.230 C ATOM 28 O LIG 1 7.250 0.191 1.348 0.00 0.00 -0.274 OA ATOM 29 C LIG 1 4.956 -1.298 1.232 0.00 0.00 +0.108 C ATOM 30 C LIG 1 4.009 -2.257 0.518 0.00 0.00 +0.025 C BRANCH 27 31 ATOM 31 C LIG 1 6.567 1.831 -0.333 0.00 0.00 +0.180 C BRANCH 31 32 ATOM 32 N LIG 1 7.955 2.303 -0.530 0.00 0.00 -0.300 NA ATOM 33 C LIG 1 8.815 1.288 -1.130 0.00 0.00 +0.105 C ATOM 34 C LIG 1 8.547 2.852 0.686 0.00 0.00 +0.105 C ENDBRANCH 31 32 ENDBRANCH 27 31 ENDBRANCH 21 23 BRANCH 21 35 ATOM 35 O LIG 1 1.454 -3.626 0.925 0.00 0.00 -0.384 OA ATOM 36 H LIG 1 0.674 -3.972 1.394 0.00 0.00 +0.211 HD ENDBRANCH 21 35 ENDBRANCH 7 21 BRANCH 2 37 ATOM 37 C LIG 1 -4.866 1.794 0.772 0.00 0.00 +0.166 C BRANCH 37 38 ATOM 38 C LIG 1 -6.047 1.098 1.418 0.00 0.00 +0.059 A ATOM 39 N LIG 1 -5.871 0.571 2.658 0.00 0.00 -0.257 NA ATOM 40 C LIG 1 -6.927 -0.060 3.226 0.00 0.00 +0.131 A ATOM 41 C LIG 1 -8.164 -0.189 2.618 0.00 0.00 +0.059 A ATOM 42 CL LIG 1 -9.454 -1.006 3.401 0.00 0.00 -0.082 Cl ATOM 43 C LIG 1 -8.337 0.361 1.355 0.00 0.00 +0.023 A ATOM 44 C LIG 1 -7.268 1.015 0.745 0.00 0.00 +0.026 A ENDBRANCH 37 38 ENDBRANCH 2 37 TORSDOF 9