REMARK Name = BDB005451 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.921 -1.311 0.022 0.00 0.00 +0.146 A ATOM 2 N LIG 1 -2.050 -0.348 -0.515 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.813 -0.671 -0.042 0.00 0.00 +0.077 A ATOM 4 C LIG 1 0.596 -0.213 -0.094 0.00 0.00 +0.161 C ATOM 5 N LIG 1 1.266 -1.370 0.631 0.00 0.00 -0.252 N ATOM 6 C LIG 1 0.314 -2.328 1.095 0.00 0.00 +0.272 C ATOM 7 O LIG 1 0.492 -3.369 1.705 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.961 -1.836 0.641 0.00 0.00 +0.150 A ATOM 9 N LIG 1 -2.247 -2.244 0.686 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 2.651 -1.480 0.786 0.00 0.00 +0.055 A ATOM 11 C LIG 1 3.523 -0.749 0.063 0.00 0.00 +0.112 A ATOM 12 N LIG 1 4.898 -0.852 0.204 0.00 0.00 -0.310 N ATOM 13 C LIG 1 5.497 -1.758 1.083 0.00 0.00 +0.270 A ATOM 14 O LIG 1 6.715 -1.900 1.168 0.00 0.00 -0.266 OA ATOM 15 C LIG 1 4.544 -2.549 1.918 0.00 0.00 +0.107 A ATOM 16 CL LIG 1 5.193 -3.632 3.089 0.00 0.00 -0.078 Cl ATOM 17 C LIG 1 3.221 -2.400 1.761 0.00 0.00 +0.050 A BRANCH 12 18 ATOM 18 C LIG 1 5.770 -0.040 -0.642 0.00 0.00 +0.152 C BRANCH 18 19 ATOM 19 C LIG 1 6.237 -0.788 -1.892 0.00 0.00 +0.177 C BRANCH 19 20 ATOM 20 O LIG 1 7.051 0.058 -2.699 0.00 0.00 -0.393 OA ATOM 21 H LIG 1 7.918 0.121 -2.260 0.00 0.00 +0.209 HD ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 5 10 BRANCH 4 22 ATOM 22 C LIG 1 0.829 1.116 0.629 0.00 0.00 -0.018 A ATOM 23 C LIG 1 1.370 2.261 -0.007 0.00 0.00 -0.044 A ATOM 24 C LIG 1 1.767 2.307 -1.459 0.00 0.00 +0.044 C ATOM 25 C LIG 1 1.593 3.430 0.749 0.00 0.00 +0.023 A ATOM 26 C LIG 1 1.264 3.488 2.100 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 1.538 4.935 2.988 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 0.715 2.382 2.731 0.00 0.00 +0.020 A ATOM 29 C LIG 1 0.503 1.210 2.004 0.00 0.00 +0.007 A ENDBRANCH 4 22 BRANCH 1 31 ATOM 30 C LIG 1 -5.213 -0.298 0.271 0.00 0.00 +0.131 A ATOM 31 C LIG 1 -4.376 -1.342 -0.154 0.00 0.00 +0.059 A ATOM 32 C LIG 1 -4.963 -2.475 -0.736 0.00 0.00 +0.015 A ATOM 33 C LIG 1 -6.344 -2.540 -0.935 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -7.157 -1.475 -0.551 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -6.592 -0.351 0.050 0.00 0.00 +0.046 A BRANCH 30 37 ATOM 36 C LIG 1 -4.638 0.648 2.279 0.00 0.00 +0.277 C ATOM 37 O LIG 1 -4.703 0.831 0.862 0.00 0.00 -0.494 OA ENDBRANCH 30 37 ENDBRANCH 1 31 BRANCH 2 38 ATOM 38 C LIG 1 -2.420 0.670 -1.493 0.00 0.00 +0.083 C ATOM 39 C LIG 1 -2.191 2.095 -1.000 0.00 0.00 +0.030 C ATOM 40 C LIG 1 -1.758 0.421 -2.849 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 8