REMARK Name = BDB020533 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.494 0.005 -0.682 0.00 0.00 +0.114 A ATOM 2 N LIG 1 -1.503 -1.197 -1.351 0.00 0.00 -0.318 N ATOM 3 C LIG 1 -2.530 -2.220 -1.452 0.00 0.00 +0.171 C ATOM 4 C LIG 1 -1.902 -3.616 -1.437 0.00 0.00 +0.238 C ATOM 5 N LIG 1 -0.597 -3.733 -1.913 0.00 0.00 -0.297 N ATOM 6 C LIG 1 0.066 -2.639 -2.611 0.00 0.00 +0.163 C ATOM 7 C LIG 1 -0.020 -5.056 -2.065 0.00 0.00 +0.132 C ATOM 8 O LIG 1 -2.562 -4.586 -1.060 0.00 0.00 -0.273 OA ATOM 9 C LIG 1 -3.352 -2.064 -2.730 0.00 0.00 +0.041 C ATOM 10 C LIG 1 -0.271 -1.372 -1.934 0.00 0.00 +0.064 A ATOM 11 C LIG 1 0.406 -0.200 -1.693 0.00 0.00 +0.094 A ATOM 12 N LIG 1 -0.360 0.639 -0.926 0.00 0.00 -0.232 NA ENDROOT BRANCH 1 20 ATOM 13 C LIG 1 -7.901 2.263 3.332 0.00 0.00 +0.129 C ATOM 14 N LIG 1 -6.796 1.975 2.450 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -6.232 2.765 2.181 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -6.089 0.807 2.613 0.00 0.00 +0.302 C ATOM 17 N LIG 1 -5.016 0.661 1.742 0.00 0.00 -0.286 N ATOM 18 C LIG 1 -4.860 1.463 0.528 0.00 0.00 +0.110 C ATOM 19 C LIG 1 -3.878 0.852 -0.467 0.00 0.00 +0.030 C ATOM 20 C LIG 1 -2.556 0.550 0.234 0.00 0.00 +0.058 C ATOM 21 C LIG 1 -2.730 -0.280 1.517 0.00 0.00 +0.030 C ATOM 22 C LIG 1 -4.194 -0.538 1.870 0.00 0.00 +0.110 C ATOM 23 O LIG 1 -6.392 -0.032 3.455 0.00 0.00 -0.253 OA ENDBRANCH 1 20 BRANCH 11 24 ATOM 24 C LIG 1 1.751 0.120 -2.131 0.00 0.00 +0.011 A ATOM 25 C LIG 1 2.789 0.411 -1.200 0.00 0.00 +0.010 A ATOM 26 C LIG 1 4.078 0.710 -1.682 0.00 0.00 +0.072 A ATOM 27 N LIG 1 5.113 0.988 -0.873 0.00 0.00 -0.246 NA ATOM 28 C LIG 1 4.922 1.008 0.470 0.00 0.00 +0.083 A ATOM 29 C LIG 1 3.706 0.696 1.063 0.00 0.00 +0.044 A ATOM 30 C LIG 1 4.303 0.717 -3.051 0.00 0.00 +0.028 A ATOM 31 C LIG 1 3.289 0.441 -3.968 0.00 0.00 +0.003 A ATOM 32 C LIG 1 2.636 0.410 0.204 0.00 0.00 +0.022 A ATOM 33 C LIG 1 2.013 0.144 -3.508 0.00 0.00 +0.011 A BRANCH 28 34 ATOM 34 C LIG 1 6.119 1.348 1.213 0.00 0.00 +0.038 A ATOM 35 C LIG 1 6.218 2.294 2.212 0.00 0.00 +0.118 A ATOM 36 N LIG 1 7.531 2.317 2.586 0.00 0.00 -0.274 N ATOM 37 C LIG 1 8.133 3.154 3.595 0.00 0.00 +0.172 C ATOM 38 N LIG 1 8.299 1.455 1.897 0.00 0.00 -0.179 NA ATOM 39 C LIG 1 7.446 0.899 1.031 0.00 0.00 +0.144 A ENDBRANCH 28 34 BRANCH 29 40 ATOM 40 C LIG 1 3.509 0.653 2.547 0.00 0.00 +0.374 C ATOM 41 F LIG 1 3.324 1.889 3.090 0.00 0.00 -0.204 F ATOM 42 F LIG 1 2.411 -0.070 2.918 0.00 0.00 -0.204 F ENDBRANCH 29 40 ENDBRANCH 11 24 TORSDOF 4