REMARK Name = BDB023780 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.952 0.594 2.074 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.628 1.308 1.123 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.681 0.529 0.674 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -5.579 1.086 -0.321 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -5.187 2.356 -0.708 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -5.902 3.179 -1.643 0.00 0.00 +0.127 C ATOM 7 C LIG 1 -4.897 4.261 -2.007 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -4.036 4.410 -0.756 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -4.097 3.034 -0.160 0.00 0.00 +0.115 A ATOM 10 O LIG 1 -6.571 0.508 -0.751 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -4.631 -0.711 1.370 0.00 0.00 +0.017 A ATOM 12 N LIG 1 -3.283 2.565 0.735 0.00 0.00 -0.216 NA ATOM 13 C LIG 1 -3.545 -0.637 2.227 0.00 0.00 +0.097 A ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 -5.486 -1.881 1.272 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -6.059 -2.463 2.407 0.00 0.00 +0.170 A ATOM 16 F LIG 1 -5.829 -1.951 3.626 0.00 0.00 -0.202 F ATOM 17 C LIG 1 -6.885 -3.578 2.291 0.00 0.00 +0.201 A ATOM 18 F LIG 1 -7.414 -4.122 3.397 0.00 0.00 -0.199 F ATOM 19 C LIG 1 -7.159 -4.134 1.042 0.00 0.00 +0.167 A ATOM 20 C LIG 1 -6.609 -3.551 -0.106 0.00 0.00 +0.081 A ATOM 21 C LIG 1 -5.761 -2.439 0.015 0.00 0.00 +0.028 A BRANCH 20 22 ATOM 22 C LIG 1 -6.878 -4.062 -1.472 0.00 0.00 +0.245 C ATOM 23 O LIG 1 -6.055 -3.969 -2.372 0.00 0.00 -0.270 OA ATOM 24 N LIG 1 -8.112 -4.620 -1.688 0.00 0.00 -0.325 N ATOM 25 H LIG 1 -8.321 -4.779 -2.670 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 -8.899 -4.293 -1.135 0.00 0.00 +0.145 HD ENDBRANCH 20 22 BRANCH 19 27 ATOM 27 O LIG 1 -7.950 -5.253 1.002 0.00 0.00 -0.503 OA ATOM 28 H LIG 1 -7.886 -5.661 0.116 0.00 0.00 +0.292 HD ENDBRANCH 19 27 ENDBRANCH 11 14 BRANCH 1 29 ATOM 29 C LIG 1 -1.815 1.085 2.834 0.00 0.00 +0.219 C BRANCH 29 32 ATOM 30 N LIG 1 -0.370 1.534 0.922 0.00 0.00 -0.283 N ATOM 31 H LIG 1 -1.219 1.963 0.548 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 -0.497 0.854 2.122 0.00 0.00 +0.237 C ATOM 33 O LIG 1 0.361 0.129 2.623 0.00 0.00 -0.274 OA BRANCH 30 40 ATOM 34 C LIG 1 3.138 1.234 -0.371 0.00 0.00 +0.126 A ATOM 35 N LIG 1 2.996 1.701 -1.625 0.00 0.00 -0.203 NA ATOM 36 C LIG 1 1.767 2.091 -2.026 0.00 0.00 +0.235 A ATOM 37 F LIG 1 1.666 2.537 -3.290 0.00 0.00 -0.182 F ATOM 38 C LIG 1 0.634 2.053 -1.228 0.00 0.00 +0.116 A ATOM 39 CL LIG 1 -0.887 2.571 -1.860 0.00 0.00 -0.077 Cl ATOM 40 C LIG 1 0.767 1.569 0.073 0.00 0.00 +0.060 A ATOM 41 C LIG 1 2.038 1.167 0.494 0.00 0.00 +0.068 A BRANCH 34 46 ATOM 42 N LIG 1 6.766 -0.943 -0.425 0.00 0.00 -0.297 NA ATOM 43 C LIG 1 6.850 0.528 -0.294 0.00 0.00 +0.106 C ATOM 44 C LIG 1 5.563 1.281 -0.750 0.00 0.00 +0.086 C ATOM 45 C LIG 1 5.807 2.790 -0.607 0.00 0.00 +0.029 C ATOM 46 N LIG 1 4.408 0.870 0.098 0.00 0.00 -0.310 N ATOM 47 C LIG 1 4.492 -0.507 0.641 0.00 0.00 +0.122 C ATOM 48 C LIG 1 5.380 -1.419 -0.236 0.00 0.00 +0.103 C BRANCH 42 49 ATOM 49 C LIG 1 7.719 -1.641 0.456 0.00 0.00 +0.112 C BRANCH 49 50 ATOM 50 C LIG 1 9.198 -1.204 0.336 0.00 0.00 +0.174 C BRANCH 50 52 ATOM 51 C LIG 1 9.800 -2.437 -1.612 0.00 0.00 +0.194 C ATOM 52 O LIG 1 9.701 -1.159 -1.001 0.00 0.00 -0.382 OA ENDBRANCH 50 52 ENDBRANCH 49 50 ENDBRANCH 42 49 ENDBRANCH 34 46 ENDBRANCH 30 40 ENDBRANCH 29 32 ENDBRANCH 1 29 TORSDOF 10