REMARK Name = BDB022919 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.235 -0.248 -0.023 0.00 0.00 +0.216 A ATOM 2 N LIG 1 2.119 -0.247 -0.763 0.00 0.00 -0.218 NA ATOM 3 C LIG 1 0.940 -0.453 -0.133 0.00 0.00 +0.067 A ATOM 4 C LIG 1 -0.305 -0.450 -0.993 0.00 0.00 +0.163 C ATOM 5 N LIG 1 -1.553 -0.802 -0.290 0.00 0.00 -0.292 N ATOM 6 C LIG 1 -1.643 -0.354 1.109 0.00 0.00 +0.078 C ATOM 7 C LIG 1 -0.445 -0.880 1.921 0.00 0.00 +0.060 C ATOM 8 C LIG 1 -1.773 1.171 1.205 0.00 0.00 +0.028 C ATOM 9 C LIG 1 -2.608 -1.177 -1.107 0.00 0.00 +0.220 C ATOM 10 O LIG 1 -2.476 -1.173 -2.338 0.00 0.00 -0.275 OA ATOM 11 C LIG 1 0.859 -0.631 1.235 0.00 0.00 -0.005 A ATOM 12 C LIG 1 2.061 -0.620 1.905 0.00 0.00 +0.120 A ATOM 13 N LIG 1 3.247 -0.423 1.304 0.00 0.00 -0.223 NA ENDROOT BRANCH 9 14 ATOM 14 C LIG 1 -3.942 -1.684 -0.552 0.00 0.00 +0.085 C ATOM 15 C LIG 1 -4.874 -0.629 0.082 0.00 0.00 +0.046 C ATOM 16 C LIG 1 -6.180 -1.320 0.550 0.00 0.00 +0.093 C ATOM 17 N LIG 1 -5.981 -2.495 1.412 0.00 0.00 -0.305 NA ATOM 18 C LIG 1 -5.555 -2.143 2.762 0.00 0.00 +0.104 C ATOM 19 C LIG 1 -5.108 -3.487 0.779 0.00 0.00 +0.085 C ATOM 20 C LIG 1 -3.758 -2.924 0.336 0.00 0.00 +0.029 C BRANCH 15 21 ATOM 21 C LIG 1 -5.231 0.564 -0.790 0.00 0.00 -0.024 A ATOM 22 C LIG 1 -5.381 0.498 -2.172 0.00 0.00 +0.115 A ATOM 23 N LIG 1 -5.744 1.544 -2.952 0.00 0.00 -0.260 NA ATOM 24 C LIG 1 -5.969 2.731 -2.348 0.00 0.00 +0.038 A ATOM 25 C LIG 1 -6.362 3.884 -3.221 0.00 0.00 +0.065 C ATOM 26 C LIG 1 -5.852 2.900 -0.975 0.00 0.00 +0.023 A ATOM 27 C LIG 1 -5.487 1.806 -0.194 0.00 0.00 +0.007 A ENDBRANCH 15 21 ENDBRANCH 9 14 BRANCH 1 28 ATOM 28 N LIG 1 4.411 -0.048 -0.730 0.00 0.00 -0.311 N ATOM 29 H LIG 1 4.112 0.333 -1.622 0.00 0.00 +0.149 HD BRANCH 28 33 ATOM 30 C LIG 1 8.439 0.179 -0.494 0.00 0.00 +0.118 C ATOM 31 C LIG 1 7.457 0.563 -1.611 0.00 0.00 +0.033 C ATOM 32 C LIG 1 6.322 1.437 -1.083 0.00 0.00 +0.025 C ATOM 33 C LIG 1 5.465 0.692 -0.038 0.00 0.00 +0.073 C ATOM 34 C LIG 1 6.310 -0.287 0.804 0.00 0.00 +0.025 C ATOM 35 C LIG 1 7.770 0.136 0.888 0.00 0.00 +0.033 C BRANCH 30 37 ATOM 36 C LIG 1 10.655 0.723 0.203 0.00 0.00 +0.194 C ATOM 37 O LIG 1 9.492 1.153 -0.493 0.00 0.00 -0.380 OA ENDBRANCH 30 37 ENDBRANCH 28 33 ENDBRANCH 1 28 TORSDOF 5