REMARK Name = BDB007033 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.571 -0.974 -2.606 0.00 0.00 +0.234 C ATOM 2 N LIG 1 1.857 -0.455 -2.532 0.00 0.00 -0.268 N ATOM 3 C LIG 1 2.548 0.252 -1.533 0.00 0.00 +0.058 A ATOM 4 C LIG 1 3.838 0.557 -1.961 0.00 0.00 +0.070 A ATOM 5 N LIG 1 4.765 1.224 -1.241 0.00 0.00 -0.257 NA ATOM 6 C LIG 1 4.375 1.602 -0.005 0.00 0.00 +0.115 A ATOM 7 C LIG 1 3.107 1.358 0.527 0.00 0.00 -0.023 A ATOM 8 C LIG 1 4.091 0.070 -3.371 0.00 0.00 +0.025 C ATOM 9 C LIG 1 4.253 1.257 -4.326 0.00 0.00 +0.019 C ATOM 10 C LIG 1 5.312 -0.849 -3.437 0.00 0.00 +0.019 C ATOM 11 C LIG 1 2.177 0.660 -0.264 0.00 0.00 +0.030 A ATOM 12 C LIG 1 2.785 -0.702 -3.651 0.00 0.00 +0.126 C ATOM 13 O LIG 1 0.235 -1.632 -3.597 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 14 ATOM 14 C LIG 1 -0.388 -0.691 -1.443 0.00 0.00 +0.181 C BRANCH 14 21 ATOM 15 C LIG 1 -4.655 -0.549 -4.050 0.00 0.00 +0.025 C ATOM 16 C LIG 1 -4.048 -0.657 -2.652 0.00 0.00 +0.065 C ATOM 17 N LIG 1 -4.463 -1.912 -2.026 0.00 0.00 -0.311 NA ATOM 18 H LIG 1 -5.476 -2.004 -2.013 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 -3.930 -2.015 -0.656 0.00 0.00 +0.101 C ATOM 20 C LIG 1 -2.537 -1.345 -0.388 0.00 0.00 +0.085 C ATOM 21 N LIG 1 -1.757 -1.201 -1.640 0.00 0.00 -0.287 NA ATOM 22 C LIG 1 -2.497 -0.506 -2.710 0.00 0.00 +0.103 C BRANCH 20 23 ATOM 23 C LIG 1 -2.689 -0.012 0.421 0.00 0.00 +0.105 C BRANCH 23 24 ATOM 24 N LIG 1 -3.312 -0.177 1.754 0.00 0.00 -0.294 NA ATOM 25 C LIG 1 -3.873 1.111 2.245 0.00 0.00 +0.079 C ATOM 26 C LIG 1 -5.313 1.254 1.751 0.00 0.00 +0.026 C ATOM 27 C LIG 1 -3.839 1.211 3.788 0.00 0.00 +0.178 C ATOM 28 O LIG 1 -2.503 1.183 4.305 0.00 0.00 -0.377 OA ATOM 29 C LIG 1 -1.633 0.313 3.573 0.00 0.00 +0.175 C ATOM 30 C LIG 1 -2.375 -0.750 2.747 0.00 0.00 +0.113 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 14 21 ENDBRANCH 1 14 BRANCH 7 31 ATOM 31 C LIG 1 2.759 1.807 1.923 0.00 0.00 +0.071 C BRANCH 31 32 ATOM 32 C LIG 1 3.224 0.852 2.998 0.00 0.00 -0.043 A ATOM 33 C LIG 1 2.519 -0.337 3.251 0.00 0.00 +0.007 A ATOM 34 C LIG 1 2.957 -1.221 4.238 0.00 0.00 +0.038 A ATOM 35 C LIG 1 4.099 -0.921 4.970 0.00 0.00 +0.123 A ATOM 36 F LIG 1 4.517 -1.770 5.917 0.00 0.00 -0.205 F ATOM 37 C LIG 1 4.814 0.247 4.733 0.00 0.00 +0.038 A ATOM 38 C LIG 1 4.379 1.133 3.747 0.00 0.00 +0.007 A ENDBRANCH 31 32 ENDBRANCH 7 31 TORSDOF 6