REMARK Name = BDB016881 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.837 -1.073 -0.880 0.00 0.00 +0.147 A ATOM 2 N LIG 1 2.087 -0.562 0.194 0.00 0.00 -0.322 N ATOM 3 C LIG 1 0.792 -0.577 -0.228 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -0.572 -0.268 0.253 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -1.376 -0.780 -0.909 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -0.554 -1.278 -1.960 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -0.860 -1.769 -3.034 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.793 -1.132 -1.468 0.00 0.00 +0.150 A ATOM 9 N LIG 1 2.039 -1.455 -1.876 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -2.808 -0.807 -0.910 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -3.530 -0.580 0.276 0.00 0.00 +0.053 A ATOM 12 C LIG 1 -4.932 -0.603 0.218 0.00 0.00 +0.091 A ATOM 13 C LIG 1 -5.639 -0.852 -0.950 0.00 0.00 +0.116 A ATOM 14 N LIG 1 -6.984 -0.818 -0.687 0.00 0.00 -0.129 NA ATOM 15 N LIG 1 -7.148 -0.557 0.602 0.00 0.00 -0.065 NA ATOM 16 C LIG 1 -4.945 -1.089 -2.146 0.00 0.00 -0.019 A ATOM 17 C LIG 1 -5.628 -1.360 -3.454 0.00 0.00 +0.046 C ATOM 18 N LIG 1 -5.925 -0.420 1.143 0.00 0.00 -0.247 N ATOM 19 C LIG 1 -5.806 -0.118 2.544 0.00 0.00 +0.175 C ATOM 20 C LIG 1 -3.530 -1.056 -2.091 0.00 0.00 +0.029 A ENDBRANCH 5 10 BRANCH 4 21 ATOM 21 C LIG 1 -0.797 1.212 0.518 0.00 0.00 -0.021 A ATOM 22 C LIG 1 -0.653 2.173 -0.499 0.00 0.00 +0.007 A ATOM 23 C LIG 1 -0.870 3.529 -0.238 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -1.234 3.938 1.040 0.00 0.00 +0.041 A ATOM 25 CL LIG 1 -1.500 5.606 1.364 0.00 0.00 -0.084 Cl ATOM 26 C LIG 1 -1.384 3.004 2.063 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -1.166 1.649 1.804 0.00 0.00 +0.007 A ENDBRANCH 4 21 BRANCH 1 29 ATOM 28 C LIG 1 5.221 -0.249 -0.754 0.00 0.00 +0.225 A ATOM 29 C LIG 1 4.287 -1.276 -0.903 0.00 0.00 +0.079 A ATOM 30 C LIG 1 4.787 -2.564 -1.133 0.00 0.00 +0.018 A ATOM 31 C LIG 1 6.160 -2.786 -1.167 0.00 0.00 +0.021 A ATOM 32 C LIG 1 7.000 -1.704 -0.973 0.00 0.00 +0.114 A ATOM 33 N LIG 1 6.564 -0.444 -0.762 0.00 0.00 -0.221 NA BRANCH 28 35 ATOM 34 C LIG 1 5.763 2.029 -0.628 0.00 0.00 +0.279 C ATOM 35 O LIG 1 4.745 1.035 -0.572 0.00 0.00 -0.479 OA ENDBRANCH 28 35 ENDBRANCH 1 29 BRANCH 2 36 ATOM 36 C LIG 1 2.604 -0.234 1.519 0.00 0.00 +0.083 C ATOM 37 C LIG 1 2.551 1.261 1.827 0.00 0.00 +0.030 C ATOM 38 C LIG 1 1.936 -1.054 2.626 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 5