REMARK Name = BDB047205 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.543 -0.644 1.269 0.00 0.00 +0.129 C ATOM 2 C LIG 1 -0.985 -0.259 1.150 0.00 0.00 +0.204 C ATOM 3 C LIG 1 -0.205 -1.545 1.581 0.00 0.00 +0.061 C ATOM 4 C LIG 1 -0.573 -2.770 0.763 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -2.047 -3.079 0.902 0.00 0.00 +0.109 C ATOM 6 N LIG 1 -2.927 -1.943 0.597 0.00 0.00 -0.290 N ATOM 7 C LIG 1 -4.287 -2.263 0.408 0.00 0.00 +0.249 C ATOM 8 O LIG 1 -5.241 -1.611 0.817 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.515 0.025 -0.324 0.00 0.00 +0.261 C ATOM 10 N LIG 1 0.774 0.495 -0.595 0.00 0.00 -0.298 N ATOM 11 C LIG 1 1.816 0.859 0.372 0.00 0.00 +0.111 C ATOM 12 C LIG 1 3.170 0.332 -0.080 0.00 0.00 +0.063 C ATOM 13 C LIG 1 3.589 0.918 -1.439 0.00 0.00 +0.178 C ATOM 14 C LIG 1 2.393 1.471 -2.224 0.00 0.00 +0.063 C ATOM 15 C LIG 1 1.141 0.629 -2.009 0.00 0.00 +0.111 C ATOM 16 O LIG 1 -1.265 -0.233 -1.272 0.00 0.00 -0.271 OA BRANCH 13 17 ATOM 17 O LIG 1 4.189 -0.106 -2.250 0.00 0.00 -0.473 OA BRANCH 17 18 ATOM 18 C LIG 1 5.516 -0.371 -1.975 0.00 0.00 +0.218 A ATOM 19 N LIG 1 6.136 0.262 -0.959 0.00 0.00 -0.178 NA ATOM 20 C LIG 1 7.431 -0.061 -0.752 0.00 0.00 +0.218 A ATOM 21 C LIG 1 8.128 -0.990 -1.510 0.00 0.00 +0.067 A ATOM 22 C LIG 1 7.460 -1.629 -2.548 0.00 0.00 +0.010 A ATOM 23 C LIG 1 6.127 -1.316 -2.786 0.00 0.00 +0.067 A BRANCH 20 24 ATOM 24 O LIG 1 8.139 0.545 0.268 0.00 0.00 -0.480 OA ATOM 25 C LIG 1 7.371 1.500 0.991 0.00 0.00 +0.279 C ENDBRANCH 20 24 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 2 9 BRANCH 7 26 ATOM 26 C LIG 1 -4.640 -3.509 -0.305 0.00 0.00 +0.067 A ATOM 27 C LIG 1 -4.249 -3.817 -1.613 0.00 0.00 +0.070 A ATOM 28 C LIG 1 -4.654 -5.053 -2.147 0.00 0.00 +0.033 A ATOM 29 C LIG 1 -5.436 -5.900 -1.378 0.00 0.00 +0.111 A ATOM 30 N LIG 1 -5.843 -5.606 -0.128 0.00 0.00 -0.262 NA ATOM 31 C LIG 1 -5.452 -4.410 0.375 0.00 0.00 +0.124 A BRANCH 27 32 ATOM 32 C LIG 1 -3.418 -2.884 -2.447 0.00 0.00 +0.418 C ATOM 33 F LIG 1 -3.814 -1.591 -2.384 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -3.461 -3.206 -3.775 0.00 0.00 -0.166 F ATOM 35 F LIG 1 -2.101 -2.932 -2.115 0.00 0.00 -0.166 F ENDBRANCH 27 32 ENDBRANCH 7 26 BRANCH 1 36 ATOM 36 C LIG 1 -3.521 0.558 1.087 0.00 0.00 +0.027 C BRANCH 36 38 ATOM 37 C LIG 1 -4.908 2.110 -0.326 0.00 0.00 +0.004 C ATOM 38 C LIG 1 -3.860 1.004 -0.334 0.00 0.00 -0.001 C ENDBRANCH 36 38 ENDBRANCH 1 36 BRANCH 2 39 ATOM 39 O LIG 1 -0.651 0.662 2.200 0.00 0.00 -0.475 OA BRANCH 39 40 ATOM 40 C LIG 1 -0.684 2.019 2.126 0.00 0.00 +0.122 A ATOM 41 C LIG 1 -0.973 2.807 1.017 0.00 0.00 +0.046 A ATOM 42 C LIG 1 -0.952 4.204 1.111 0.00 0.00 +0.016 A ATOM 43 C LIG 1 -0.642 4.840 2.320 0.00 0.00 +0.055 A ATOM 44 C LIG 1 -0.340 4.046 3.432 0.00 0.00 +0.016 A ATOM 45 C LIG 1 -0.365 2.653 3.331 0.00 0.00 +0.046 A BRANCH 43 46 ATOM 46 C LIG 1 -0.597 6.346 2.410 0.00 0.00 +0.417 C ATOM 47 F LIG 1 0.633 6.842 2.102 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -1.470 6.960 1.565 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -0.888 6.817 3.655 0.00 0.00 -0.166 F ENDBRANCH 43 46 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 11