REMARK Name = BDB004493 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.529 0.762 1.429 0.00 0.00 +0.193 C ATOM 2 N LIG 1 -2.697 -0.055 1.043 0.00 0.00 -0.257 N ATOM 3 C LIG 1 -3.750 0.738 0.609 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -4.894 0.408 0.357 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -3.285 2.120 0.570 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -3.985 3.241 0.153 0.00 0.00 +0.013 A ATOM 7 C LIG 1 -3.335 4.469 0.232 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -2.020 4.541 0.721 0.00 0.00 +0.020 A ATOM 9 C LIG 1 -1.341 3.388 1.141 0.00 0.00 +0.050 A ATOM 10 CL LIG 1 0.271 3.553 1.716 0.00 0.00 -0.083 Cl ATOM 11 C LIG 1 -1.988 2.163 1.071 0.00 0.00 +0.038 A ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 -1.174 0.659 2.921 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.164 0.831 3.913 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -1.849 0.743 5.271 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.537 0.492 5.662 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -0.148 0.384 7.334 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 0.461 0.334 4.707 0.00 0.00 +0.020 A ATOM 18 C LIG 1 0.145 0.419 3.347 0.00 0.00 +0.010 A ENDBRANCH 1 12 BRANCH 1 19 ATOM 19 O LIG 1 -0.413 0.571 0.556 0.00 0.00 -0.347 OA BRANCH 19 20 ATOM 20 C LIG 1 -0.137 -0.736 0.093 0.00 0.00 +0.173 C BRANCH 20 21 ATOM 21 C LIG 1 1.225 -0.741 -0.575 0.00 0.00 +0.028 C ATOM 22 C LIG 1 1.915 -2.088 -0.719 0.00 0.00 +0.013 C ATOM 23 C LIG 1 2.439 -1.085 0.270 0.00 0.00 +0.013 C BRANCH 21 24 ATOM 24 C LIG 1 1.362 0.302 -1.673 0.00 0.00 +0.241 C BRANCH 24 25 ATOM 25 O LIG 1 2.498 0.035 -2.514 0.00 0.00 -0.464 OA BRANCH 25 26 ATOM 26 C LIG 1 3.518 0.933 -2.472 0.00 0.00 +0.308 C ATOM 27 O LIG 1 3.556 1.945 -1.788 0.00 0.00 -0.251 OA BRANCH 26 28 ATOM 28 C LIG 1 4.610 0.484 -3.408 0.00 0.00 +0.132 C BRANCH 28 29 ATOM 29 C LIG 1 5.805 1.420 -3.349 0.00 0.00 +0.131 C BRANCH 29 31 ATOM 30 O LIG 1 7.689 0.048 -4.016 0.00 0.00 -0.251 OA ATOM 31 C LIG 1 6.879 0.924 -4.265 0.00 0.00 +0.305 C BRANCH 31 32 ATOM 32 O LIG 1 6.851 1.518 -5.472 0.00 0.00 -0.481 OA ATOM 33 H LIG 1 7.589 1.101 -5.965 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 -2.964 -1.400 1.552 0.00 0.00 +0.146 C BRANCH 34 35 ATOM 35 C LIG 1 -2.849 -2.505 0.521 0.00 0.00 -0.030 A ATOM 36 C LIG 1 -3.558 -2.462 -0.688 0.00 0.00 +0.006 A ATOM 37 C LIG 1 -3.440 -3.494 -1.623 0.00 0.00 +0.015 A ATOM 38 C LIG 1 -2.622 -4.587 -1.349 0.00 0.00 +0.018 A ATOM 39 BR LIG 1 -2.459 -5.980 -2.615 0.00 0.00 -0.050 Br ATOM 40 C LIG 1 -1.927 -4.661 -0.145 0.00 0.00 +0.015 A ATOM 41 C LIG 1 -2.047 -3.628 0.788 0.00 0.00 +0.006 A ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 13