REMARK Name = BDB023492 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.015 1.372 0.926 0.00 0.00 +0.192 C ATOM 2 N LIG 1 -2.848 1.880 -0.440 0.00 0.00 -0.256 N ATOM 3 C LIG 1 -1.531 1.994 -0.822 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -1.081 2.408 -1.873 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -0.719 1.473 0.276 0.00 0.00 +0.045 A ATOM 6 C LIG 1 0.657 1.325 0.326 0.00 0.00 +0.020 A ATOM 7 C LIG 1 1.225 0.728 1.466 0.00 0.00 -0.014 A ATOM 8 C LIG 1 0.360 0.297 2.500 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -1.031 0.457 2.422 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -1.570 1.071 1.300 0.00 0.00 +0.019 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -3.931 0.137 0.939 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -3.482 -1.109 0.456 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -4.330 -2.220 0.417 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -5.646 -2.101 0.852 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -6.695 -3.462 0.788 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -6.121 -0.882 1.324 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -5.272 0.229 1.359 0.00 0.00 +0.010 A ENDBRANCH 1 11 BRANCH 1 19 ATOM 18 C LIG 1 -3.437 2.446 3.070 0.00 0.00 +0.197 C ATOM 19 O LIG 1 -3.549 2.482 1.657 0.00 0.00 -0.351 OA ENDBRANCH 1 19 BRANCH 7 20 ATOM 20 C LIG 1 2.743 0.545 1.570 0.00 0.00 +0.101 C ATOM 21 C LIG 1 3.433 1.914 1.596 0.00 0.00 +0.048 C BRANCH 20 22 ATOM 22 O LIG 1 3.075 -0.098 2.816 0.00 0.00 -0.383 OA ATOM 23 H LIG 1 3.926 -0.547 2.629 0.00 0.00 +0.211 HD ENDBRANCH 20 22 BRANCH 20 24 ATOM 24 C LIG 1 3.262 -0.389 0.427 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 4.639 -0.875 0.667 0.00 0.00 -0.294 NA ATOM 26 C LIG 1 4.930 -2.148 -0.062 0.00 0.00 +0.072 C ATOM 27 C LIG 1 4.801 -2.046 -1.606 0.00 0.00 +0.103 C ATOM 28 N LIG 1 5.907 -1.127 -1.988 0.00 0.00 -0.300 NA ATOM 29 C LIG 1 6.603 -0.882 -0.692 0.00 0.00 +0.072 C ATOM 30 C LIG 1 6.786 -1.711 -2.994 0.00 0.00 +0.105 C ATOM 31 C LIG 1 6.444 -2.187 0.072 0.00 0.00 +0.040 C ATOM 32 C LIG 1 5.684 0.050 0.138 0.00 0.00 +0.103 C ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 7 20 BRANCH 2 33 ATOM 33 C LIG 1 -3.951 2.375 -1.248 0.00 0.00 +0.166 C BRANCH 33 34 ATOM 34 C LIG 1 -4.626 1.297 -2.071 0.00 0.00 +0.059 A ATOM 35 N LIG 1 -5.938 1.048 -1.817 0.00 0.00 -0.257 NA ATOM 36 C LIG 1 -6.528 0.050 -2.519 0.00 0.00 +0.131 A ATOM 37 C LIG 1 -5.878 -0.709 -3.478 0.00 0.00 +0.059 A ATOM 38 CL LIG 1 -6.695 -1.962 -4.317 0.00 0.00 -0.082 Cl ATOM 39 C LIG 1 -4.545 -0.429 -3.746 0.00 0.00 +0.023 A ATOM 40 C LIG 1 -3.908 0.588 -3.036 0.00 0.00 +0.026 A ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 8