REMARK Name = BDB056365 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.681 1.334 0.904 0.00 0.00 +0.177 C ATOM 2 C LIG 1 0.727 1.556 1.420 0.00 0.00 +0.242 C ATOM 3 O LIG 1 1.264 2.661 1.279 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 1.379 0.485 2.022 0.00 0.00 -0.264 N ATOM 5 C LIG 1 0.721 -0.661 2.605 0.00 0.00 +0.058 A ATOM 6 C LIG 1 -0.382 -1.385 2.063 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -0.797 -2.547 2.761 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -0.250 -2.941 3.982 0.00 0.00 +0.002 A ATOM 9 C LIG 1 0.752 -2.185 4.549 0.00 0.00 +0.002 A ATOM 10 N LIG 1 -1.058 -1.082 0.814 0.00 0.00 -0.267 N ATOM 11 C LIG 1 -2.356 -1.574 0.541 0.00 0.00 +0.224 C ATOM 12 O LIG 1 -3.158 -1.921 1.411 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 1.228 -1.069 3.867 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -0.598 0.070 0.048 0.00 0.00 +0.145 C ENDROOT BRANCH 1 16 ATOM 15 C LIG 1 -2.326 2.675 -0.419 0.00 0.00 +0.230 C ATOM 16 N LIG 1 -1.082 2.512 0.140 0.00 0.00 -0.301 N ATOM 17 H LIG 1 -0.426 3.291 0.056 0.00 0.00 +0.150 HD ATOM 18 O LIG 1 -3.180 1.794 -0.388 0.00 0.00 -0.274 OA BRANCH 15 19 ATOM 19 C LIG 1 -2.549 4.080 -1.034 0.00 0.00 +0.137 C ATOM 20 C LIG 1 -3.695 4.039 -2.042 0.00 0.00 +0.034 C BRANCH 19 22 ATOM 21 C LIG 1 -1.265 5.979 -1.881 0.00 0.00 +0.101 C ATOM 22 N LIG 1 -1.275 4.544 -1.635 0.00 0.00 -0.309 NA ATOM 23 H LIG 1 -1.120 4.047 -2.514 0.00 0.00 +0.122 HD ENDBRANCH 19 22 ENDBRANCH 15 19 ENDBRANCH 1 16 BRANCH 4 24 ATOM 24 C LIG 1 2.862 0.539 2.034 0.00 0.00 +0.153 C BRANCH 24 25 ATOM 25 C LIG 1 3.463 -0.050 0.751 0.00 0.00 +0.020 A ATOM 26 C LIG 1 3.836 0.769 -0.367 0.00 0.00 -0.010 A ATOM 27 C LIG 1 4.286 0.136 -1.557 0.00 0.00 -0.016 A ATOM 28 C LIG 1 4.640 0.892 -2.687 0.00 0.00 +0.023 A ATOM 29 C LIG 1 4.570 2.280 -2.662 0.00 0.00 +0.018 A ATOM 30 C LIG 1 4.158 2.932 -1.513 0.00 0.00 +0.016 A ATOM 31 BR LIG 1 5.047 3.278 -4.194 0.00 0.00 -0.050 Br ATOM 32 C LIG 1 4.389 -1.256 -1.615 0.00 0.00 +0.012 A ATOM 33 C LIG 1 4.068 -2.044 -0.515 0.00 0.00 +0.046 A ATOM 34 C LIG 1 3.804 2.185 -0.384 0.00 0.00 +0.010 A ATOM 35 C LIG 1 3.607 -1.457 0.662 0.00 0.00 +0.125 A BRANCH 35 36 ATOM 36 O LIG 1 3.316 -2.176 1.792 0.00 0.00 -0.495 OA ATOM 37 C LIG 1 3.089 -3.573 1.640 0.00 0.00 +0.277 C ENDBRANCH 35 36 ENDBRANCH 24 25 ENDBRANCH 4 24 BRANCH 11 38 ATOM 38 C LIG 1 -2.724 -1.686 -0.939 0.00 0.00 +0.133 C BRANCH 38 39 ATOM 39 C LIG 1 -3.510 -2.933 -1.253 0.00 0.00 -0.021 A ATOM 40 C LIG 1 -2.867 -4.146 -1.481 0.00 0.00 +0.114 A ATOM 41 N LIG 1 -3.505 -5.305 -1.761 0.00 0.00 -0.263 NA ATOM 42 C LIG 1 -4.854 -5.257 -1.796 0.00 0.00 +0.111 A ATOM 43 C LIG 1 -5.591 -4.106 -1.571 0.00 0.00 +0.020 A ATOM 44 C LIG 1 -4.906 -2.927 -1.294 0.00 0.00 +0.007 A ENDBRANCH 38 39 ENDBRANCH 11 38 TORSDOF 8