REMARK Name = BDB005453 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.434 -0.683 -0.415 0.00 0.00 +0.146 A ATOM 2 N LIG 1 -1.545 0.393 -0.353 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.334 -0.120 -0.702 0.00 0.00 +0.077 A ATOM 4 C LIG 1 1.073 0.309 -0.837 0.00 0.00 +0.161 C ATOM 5 N LIG 1 1.691 -0.993 -1.302 0.00 0.00 -0.252 N ATOM 6 C LIG 1 0.711 -2.039 -1.397 0.00 0.00 +0.272 C ATOM 7 O LIG 1 0.851 -3.200 -1.747 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.531 -1.425 -1.007 0.00 0.00 +0.150 A ATOM 9 N LIG 1 -1.825 -1.781 -0.864 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.042 -1.146 -1.634 0.00 0.00 +0.055 A ATOM 11 C LIG 1 3.622 -2.344 -1.847 0.00 0.00 +0.112 A ATOM 12 N LIG 1 4.968 -2.493 -2.154 0.00 0.00 -0.315 N ATOM 13 C LIG 1 5.481 -3.842 -2.351 0.00 0.00 +0.152 C ATOM 14 C LIG 1 5.841 -1.409 -2.259 0.00 0.00 +0.270 A ATOM 15 O LIG 1 7.040 -1.515 -2.509 0.00 0.00 -0.266 OA ATOM 16 C LIG 1 5.206 -0.073 -2.046 0.00 0.00 +0.107 A ATOM 17 CL LIG 1 6.185 1.337 -2.195 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 3.900 0.022 -1.761 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 1.653 0.828 0.478 0.00 0.00 -0.018 A ATOM 20 C LIG 1 2.047 2.176 0.664 0.00 0.00 -0.044 A ATOM 21 C LIG 1 1.929 3.237 -0.400 0.00 0.00 +0.044 C ATOM 22 C LIG 1 2.534 2.583 1.922 0.00 0.00 +0.023 A ATOM 23 C LIG 1 2.651 1.679 2.976 0.00 0.00 +0.041 A ATOM 24 CL LIG 1 3.250 2.210 4.497 0.00 0.00 -0.084 Cl ATOM 25 C LIG 1 2.278 0.355 2.803 0.00 0.00 +0.020 A ATOM 26 C LIG 1 1.782 -0.065 1.568 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 28 ATOM 27 C LIG 1 -4.300 -0.700 1.259 0.00 0.00 +0.131 A ATOM 28 C LIG 1 -3.856 -0.644 -0.073 0.00 0.00 +0.059 A ATOM 29 C LIG 1 -4.798 -0.624 -1.114 0.00 0.00 +0.015 A ATOM 30 C LIG 1 -6.164 -0.601 -0.833 0.00 0.00 +0.001 A ATOM 31 C LIG 1 -6.599 -0.607 0.490 0.00 0.00 +0.004 A ATOM 32 C LIG 1 -5.672 -0.659 1.534 0.00 0.00 +0.046 A BRANCH 27 34 ATOM 33 C LIG 1 -3.696 -1.520 3.389 0.00 0.00 +0.277 C ATOM 34 O LIG 1 -3.343 -0.752 2.243 0.00 0.00 -0.494 OA ENDBRANCH 27 34 ENDBRANCH 1 28 BRANCH 2 35 ATOM 35 C LIG 1 -1.802 1.795 -0.048 0.00 0.00 +0.083 C ATOM 36 C LIG 1 -2.952 2.413 -0.844 0.00 0.00 +0.030 C ATOM 37 C LIG 1 -1.933 2.073 1.447 0.00 0.00 +0.030 C ENDBRANCH 2 35 TORSDOF 5