REMARK Name = BDB053868 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.923 -1.625 1.507 0.00 0.00 -0.294 N ATOM 2 C LIG 1 2.046 -1.716 0.680 0.00 0.00 +0.223 C ATOM 3 O LIG 1 1.980 -2.167 -0.468 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 3.395 -1.280 1.248 0.00 0.00 +0.125 C ATOM 5 C LIG 1 4.345 -0.695 0.162 0.00 0.00 +0.104 C ATOM 6 C LIG 1 5.798 -0.603 0.705 0.00 0.00 +0.055 C ATOM 7 C LIG 1 5.883 -0.811 2.216 0.00 0.00 +0.084 C ATOM 8 N LIG 1 5.306 -2.085 2.645 0.00 0.00 -0.315 NA ATOM 9 H LIG 1 5.158 -2.078 3.654 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 4.079 -2.463 1.935 0.00 0.00 +0.096 C BRANCH 5 11 ATOM 11 C LIG 1 3.846 0.681 -0.312 0.00 0.00 -0.014 A ATOM 12 C LIG 1 3.490 0.912 -1.654 0.00 0.00 +0.026 A ATOM 13 C LIG 1 3.013 2.158 -2.066 0.00 0.00 +0.041 A ATOM 14 CL LIG 1 2.599 2.414 -3.717 0.00 0.00 -0.084 Cl ATOM 15 C LIG 1 2.876 3.199 -1.154 0.00 0.00 +0.020 A ATOM 16 C LIG 1 3.230 2.998 0.177 0.00 0.00 +0.002 A ATOM 17 C LIG 1 3.714 1.754 0.593 0.00 0.00 +0.006 A ENDBRANCH 5 11 BRANCH 5 18 ATOM 18 O LIG 1 4.456 -1.575 -0.972 0.00 0.00 -0.383 OA ATOM 19 H LIG 1 3.558 -1.913 -1.175 0.00 0.00 +0.211 HD ENDBRANCH 5 18 ENDBRANCH 2 4 BRANCH 1 20 ATOM 20 C LIG 1 0.974 -1.202 2.889 0.00 0.00 +0.077 C ATOM 21 C LIG 1 -0.148 -0.499 3.610 0.00 0.00 +0.024 C ATOM 22 C LIG 1 1.084 0.262 3.240 0.00 0.00 +0.024 C ENDBRANCH 1 20 BRANCH 1 23 ATOM 23 C LIG 1 -0.363 -2.087 0.972 0.00 0.00 +0.143 C BRANCH 23 28 ATOM 24 C LIG 1 -3.414 0.097 0.237 0.00 0.00 -0.044 A ATOM 25 C LIG 1 -2.875 1.040 -0.652 0.00 0.00 +0.049 A ATOM 26 C LIG 1 -1.532 0.979 -1.022 0.00 0.00 +0.121 A ATOM 27 C LIG 1 -0.724 -0.033 -0.494 0.00 0.00 +0.050 A ATOM 28 C LIG 1 -1.229 -0.977 0.412 0.00 0.00 -0.026 A ATOM 29 C LIG 1 -2.587 -0.909 0.756 0.00 0.00 +0.009 A BRANCH 24 30 ATOM 30 C LIG 1 -4.877 0.142 0.606 0.00 0.00 +0.037 C BRANCH 30 31 ATOM 31 C LIG 1 -5.787 -0.511 -0.441 0.00 0.00 +0.033 C BRANCH 31 32 ATOM 32 C LIG 1 -5.620 -2.028 -0.549 0.00 0.00 +0.160 C BRANCH 32 34 ATOM 33 C LIG 1 -7.135 -2.879 1.073 0.00 0.00 +0.193 C ATOM 34 O LIG 1 -5.775 -2.681 0.712 0.00 0.00 -0.383 OA ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 24 30 BRANCH 26 35 ATOM 35 O LIG 1 -0.887 1.819 -1.884 0.00 0.00 -0.490 OA BRANCH 35 36 ATOM 36 C LIG 1 -1.594 2.928 -2.444 0.00 0.00 +0.257 C BRANCH 36 37 ATOM 37 C LIG 1 -2.379 2.540 -3.703 0.00 0.00 +0.200 C BRANCH 37 38 ATOM 38 O LIG 1 -1.553 2.058 -4.765 0.00 0.00 -0.380 OA ATOM 39 C LIG 1 -0.858 3.084 -5.458 0.00 0.00 +0.194 C ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 26 35 ENDBRANCH 23 28 ENDBRANCH 1 23 TORSDOF 14