REMARK Name = BDB023443 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.341 0.474 -0.942 0.00 0.00 -0.007 A ATOM 2 C LIG 1 2.899 0.389 0.387 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.541 0.236 0.620 0.00 0.00 +0.045 A ATOM 4 C LIG 1 0.852 0.198 1.908 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.499 0.139 1.643 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -0.800 0.009 0.211 0.00 0.00 +0.192 C ATOM 7 O LIG 1 1.421 0.236 2.982 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.589 0.157 -0.391 0.00 0.00 +0.019 A ATOM 9 C LIG 1 1.002 0.264 -1.711 0.00 0.00 +0.009 A ATOM 10 C LIG 1 2.370 0.410 -1.977 0.00 0.00 +0.007 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.803 1.080 -0.240 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -3.156 0.766 -0.471 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -4.078 1.753 -0.829 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -3.665 3.077 -0.949 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -4.803 4.292 -1.371 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -2.337 3.421 -0.716 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -1.415 2.431 -0.362 0.00 0.00 +0.010 A ENDBRANCH 6 11 BRANCH 1 18 ATOM 18 C LIG 1 4.814 0.635 -1.317 0.00 0.00 +0.163 C ATOM 19 C LIG 1 5.758 0.975 -0.159 0.00 0.00 +0.056 C BRANCH 18 23 ATOM 20 C LIG 1 5.788 -3.058 -1.850 0.00 0.00 +0.128 C ATOM 21 N LIG 1 5.248 -1.826 -1.335 0.00 0.00 -0.316 N ATOM 22 H LIG 1 4.879 -1.817 -0.392 0.00 0.00 +0.148 HD ATOM 23 C LIG 1 5.354 -0.641 -2.032 0.00 0.00 +0.249 C ATOM 24 O LIG 1 5.876 -0.561 -3.147 0.00 0.00 -0.272 OA ENDBRANCH 18 23 BRANCH 18 25 ATOM 25 O LIG 1 4.889 1.746 -2.226 0.00 0.00 -0.375 OA ATOM 26 H LIG 1 5.547 1.485 -2.902 0.00 0.00 +0.211 HD ENDBRANCH 18 25 ENDBRANCH 1 18 BRANCH 6 27 ATOM 27 O LIG 1 -1.317 -1.324 0.085 0.00 0.00 -0.347 OA BRANCH 27 28 ATOM 28 C LIG 1 -1.248 -1.928 -1.205 0.00 0.00 +0.172 C BRANCH 28 29 ATOM 29 C LIG 1 -2.147 -3.148 -1.216 0.00 0.00 +0.017 C ATOM 30 C LIG 1 -2.564 -3.695 -2.568 0.00 0.00 +0.012 C ATOM 31 C LIG 1 -3.574 -2.994 -1.706 0.00 0.00 +0.012 C BRANCH 29 32 ATOM 32 C LIG 1 -1.878 -4.143 -0.112 0.00 0.00 +0.165 C BRANCH 32 33 ATOM 33 O LIG 1 -2.382 -3.634 1.116 0.00 0.00 -0.394 OA ATOM 34 H LIG 1 -2.026 -2.726 1.183 0.00 0.00 +0.209 HD ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 6 27 BRANCH 5 35 ATOM 35 C LIG 1 -1.502 0.063 2.692 0.00 0.00 +0.146 C BRANCH 35 36 ATOM 36 C LIG 1 -2.116 1.403 3.029 0.00 0.00 -0.030 A ATOM 37 C LIG 1 -3.503 1.589 2.939 0.00 0.00 +0.006 A ATOM 38 C LIG 1 -4.073 2.833 3.225 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -3.259 3.894 3.617 0.00 0.00 +0.041 A ATOM 40 CL LIG 1 -3.959 5.428 3.961 0.00 0.00 -0.084 Cl ATOM 41 C LIG 1 -1.883 3.720 3.735 0.00 0.00 +0.020 A ATOM 42 C LIG 1 -1.314 2.477 3.448 0.00 0.00 +0.006 A ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 11