REMARK Name = BDB004491 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.970 -0.227 -1.005 0.00 0.00 +0.193 C ATOM 2 N LIG 1 -1.508 1.121 -1.185 0.00 0.00 -0.257 N ATOM 3 C LIG 1 -1.734 1.428 -2.510 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -2.174 2.457 -2.984 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -1.313 0.267 -3.300 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -1.336 0.114 -4.675 0.00 0.00 +0.013 A ATOM 7 C LIG 1 -0.855 -1.087 -5.194 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -0.363 -2.087 -4.336 0.00 0.00 +0.020 A ATOM 9 C LIG 1 -0.352 -1.902 -2.947 0.00 0.00 +0.050 A ATOM 10 CL LIG 1 0.287 -3.141 -1.944 0.00 0.00 -0.083 Cl ATOM 11 C LIG 1 -0.837 -0.715 -2.429 0.00 0.00 +0.038 A ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 -1.938 -1.113 -0.198 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.524 -1.766 0.980 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.409 -2.560 1.715 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.722 -2.716 1.284 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.814 -3.680 2.198 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -4.158 -2.092 0.120 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.273 -1.300 -0.617 0.00 0.00 +0.010 A ENDBRANCH 1 12 BRANCH 1 19 ATOM 19 O LIG 1 0.284 -0.139 -0.323 0.00 0.00 -0.347 OA BRANCH 19 20 ATOM 20 C LIG 1 1.338 0.564 -0.971 0.00 0.00 +0.173 C BRANCH 20 21 ATOM 21 C LIG 1 2.533 0.569 -0.041 0.00 0.00 +0.028 C ATOM 22 C LIG 1 2.517 1.538 1.128 0.00 0.00 +0.013 C ATOM 23 C LIG 1 3.423 1.799 -0.043 0.00 0.00 +0.013 C BRANCH 21 24 ATOM 24 C LIG 1 3.163 -0.805 0.132 0.00 0.00 +0.241 C BRANCH 24 25 ATOM 25 O LIG 1 4.285 -0.742 1.022 0.00 0.00 -0.464 OA BRANCH 25 26 ATOM 26 C LIG 1 4.978 -1.904 1.128 0.00 0.00 +0.308 C ATOM 27 O LIG 1 4.673 -2.952 0.572 0.00 0.00 -0.251 OA BRANCH 26 28 ATOM 28 C LIG 1 6.146 -1.792 2.081 0.00 0.00 +0.132 C BRANCH 28 29 ATOM 29 C LIG 1 6.601 -0.368 2.382 0.00 0.00 +0.131 C BRANCH 29 31 ATOM 30 O LIG 1 7.311 -0.179 0.052 0.00 0.00 -0.251 OA ATOM 31 C LIG 1 7.177 0.300 1.164 0.00 0.00 +0.305 C BRANCH 31 32 ATOM 32 O LIG 1 7.568 1.563 1.421 0.00 0.00 -0.481 OA ATOM 33 H LIG 1 7.929 1.883 0.567 0.00 0.00 +0.295 HD ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 1 19 BRANCH 2 34 ATOM 34 C LIG 1 -1.731 2.052 -0.092 0.00 0.00 +0.146 C BRANCH 34 35 ATOM 35 C LIG 1 -3.093 1.915 0.546 0.00 0.00 -0.030 A ATOM 36 C LIG 1 -4.251 2.277 -0.162 0.00 0.00 +0.007 A ATOM 37 C LIG 1 -5.514 2.122 0.412 0.00 0.00 +0.033 A ATOM 38 C LIG 1 -5.623 1.605 1.709 0.00 0.00 +0.126 A ATOM 39 C LIG 1 -4.479 1.251 2.433 0.00 0.00 +0.033 A ATOM 40 C LIG 1 -3.220 1.411 1.850 0.00 0.00 +0.007 A BRANCH 38 41 ATOM 41 N LIG 1 -6.949 1.433 2.314 0.00 0.00 +0.056 N ATOM 42 O LIG 1 -7.940 1.624 1.595 0.00 0.00 -0.126 OA ATOM 43 O LIG 1 -7.000 1.109 3.509 0.00 0.00 -0.126 OA ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 14