REMARK Name = BDB042881 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.939 -1.002 0.612 0.00 0.00 -0.298 NA ATOM 2 C LIG 1 1.754 0.397 1.088 0.00 0.00 +0.094 C ATOM 3 C LIG 1 0.239 0.228 0.810 0.00 0.00 +0.013 C ATOM 4 C LIG 1 -0.255 0.584 -0.601 0.00 0.00 +0.116 C ATOM 5 N LIG 1 -1.526 1.300 -0.385 0.00 0.00 -0.310 N ATOM 6 C LIG 1 -2.006 1.022 0.972 0.00 0.00 +0.107 C ATOM 7 C LIG 1 -0.720 0.898 1.783 0.00 0.00 +0.030 C ATOM 8 C LIG 1 0.540 -1.280 1.045 0.00 0.00 +0.094 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -2.472 1.265 -1.416 0.00 0.00 +0.187 A ATOM 10 C LIG 1 -3.679 1.981 -1.379 0.00 0.00 +0.280 A ATOM 11 N LIG 1 -4.571 1.939 -2.402 0.00 0.00 -0.106 NA ATOM 12 N LIG 1 -4.285 1.179 -3.476 0.00 0.00 -0.134 NA ATOM 13 C LIG 1 -3.110 0.522 -3.491 0.00 0.00 +0.247 A ATOM 14 N LIG 1 -2.185 0.534 -2.518 0.00 0.00 -0.214 NA BRANCH 10 15 ATOM 15 O LIG 1 -3.922 2.843 -0.320 0.00 0.00 -0.434 OA BRANCH 15 16 ATOM 16 C LIG 1 -5.219 3.252 -0.128 0.00 0.00 +0.143 A ATOM 17 C LIG 1 -6.232 2.399 0.335 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -7.501 2.909 0.626 0.00 0.00 +0.055 A ATOM 19 C LIG 1 -7.755 4.258 0.417 0.00 0.00 +0.124 A ATOM 20 F LIG 1 -8.971 4.747 0.689 0.00 0.00 -0.205 F ATOM 21 C LIG 1 -6.762 5.113 -0.054 0.00 0.00 +0.042 A ATOM 22 C LIG 1 -5.485 4.613 -0.315 0.00 0.00 +0.050 A BRANCH 17 23 ATOM 23 C LIG 1 -5.967 0.976 0.621 0.00 0.00 +0.250 C ATOM 24 N LIG 1 -6.605 -0.001 -0.153 0.00 0.00 -0.295 N ATOM 25 O LIG 1 -5.206 0.736 1.556 0.00 0.00 -0.270 OA BRANCH 24 26 ATOM 26 C LIG 1 -6.424 -1.428 0.176 0.00 0.00 +0.070 C ATOM 27 C LIG 1 -4.983 -1.900 -0.018 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -6.949 -1.774 1.573 0.00 0.00 +0.028 C ENDBRANCH 24 26 BRANCH 24 29 ATOM 29 C LIG 1 -7.322 0.291 -1.404 0.00 0.00 +0.105 C ATOM 30 C LIG 1 -8.825 0.087 -1.276 0.00 0.00 +0.024 C ENDBRANCH 24 29 ENDBRANCH 17 23 ENDBRANCH 15 16 ENDBRANCH 10 15 ENDBRANCH 5 9 BRANCH 1 31 ATOM 31 C LIG 1 2.939 -1.730 1.419 0.00 0.00 +0.059 C BRANCH 31 32 ATOM 32 C LIG 1 3.066 -3.249 1.040 0.00 0.00 -0.000 C ATOM 33 C LIG 1 1.974 -4.108 1.695 0.00 0.00 +0.009 C ATOM 34 C LIG 1 3.088 -3.543 -0.464 0.00 0.00 +0.009 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 4.334 -1.035 1.382 0.00 0.00 +0.020 C BRANCH 35 36 ATOM 36 C LIG 1 4.871 -0.613 0.005 0.00 0.00 +0.017 C BRANCH 36 37 ATOM 37 C LIG 1 6.237 -1.234 -0.333 0.00 0.00 +0.084 C BRANCH 37 38 ATOM 38 N LIG 1 7.296 -0.905 0.625 0.00 0.00 -0.300 NA BRANCH 38 40 ATOM 39 C LIG 1 9.329 -1.709 -0.687 0.00 0.00 +0.020 C ATOM 40 C LIG 1 8.448 -1.812 0.551 0.00 0.00 +0.081 C ENDBRANCH 38 40 BRANCH 38 41 ATOM 41 C LIG 1 7.649 0.520 0.728 0.00 0.00 +0.112 C BRANCH 41 42 ATOM 42 C LIG 1 7.811 1.334 -0.571 0.00 0.00 +0.174 C BRANCH 42 43 ATOM 43 O LIG 1 8.322 2.648 -0.324 0.00 0.00 -0.382 OA ATOM 44 C LIG 1 7.342 3.542 0.187 0.00 0.00 +0.194 C ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 1 31 TORSDOF 16