REMARK Name = BDB037791 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.087 2.472 0.269 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.895 1.504 0.546 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -0.666 0.142 0.607 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -1.836 -0.431 1.188 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.737 0.534 1.429 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 0.636 -0.464 0.220 0.00 0.00 +0.084 C ATOM 7 C LIG 1 1.761 0.557 0.464 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.250 1.647 0.824 0.00 0.00 -0.217 N ATOM 9 C LIG 1 1.408 2.018 0.081 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.315 2.774 -0.291 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.058 -1.853 1.544 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.324 -2.290 1.921 0.00 0.00 -0.280 N ATOM 13 C LIG 1 -4.587 -1.540 1.932 0.00 0.00 +0.179 C ATOM 14 C LIG 1 -5.651 -2.648 1.876 0.00 0.00 +0.039 C ATOM 15 C LIG 1 -4.995 -3.804 2.624 0.00 0.00 +0.022 C ATOM 16 C LIG 1 -3.544 -3.702 2.186 0.00 0.00 +0.109 C ATOM 17 O LIG 1 -1.129 -2.659 1.487 0.00 0.00 -0.268 OA BRANCH 13 18 ATOM 18 C LIG 1 -4.761 -0.733 3.162 0.00 0.00 +0.085 C ATOM 19 N LIG 1 -4.934 -0.117 4.134 0.00 0.00 -0.195 NA ENDBRANCH 13 18 ENDBRANCH 4 11 BRANCH 6 20 ATOM 20 C LIG 1 0.449 -0.942 -1.220 0.00 0.00 -0.037 A ATOM 21 C LIG 1 0.366 -0.071 -2.322 0.00 0.00 +0.007 A ATOM 22 C LIG 1 0.210 -0.571 -3.618 0.00 0.00 +0.038 A ATOM 23 C LIG 1 0.141 -1.942 -3.825 0.00 0.00 +0.123 A ATOM 24 F LIG 1 -0.002 -2.414 -5.070 0.00 0.00 -0.205 F ATOM 25 C LIG 1 0.223 -2.825 -2.760 0.00 0.00 +0.038 A ATOM 26 C LIG 1 0.375 -2.328 -1.464 0.00 0.00 +0.007 A ENDBRANCH 6 20 BRANCH 8 27 ATOM 27 C LIG 1 -3.179 2.643 0.436 0.00 0.00 +0.067 A ATOM 28 C LIG 1 -3.066 3.273 -0.806 0.00 0.00 +0.028 A ATOM 29 C LIG 1 -4.013 4.221 -1.192 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -5.077 4.532 -0.344 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -5.211 3.878 0.879 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -4.274 2.921 1.266 0.00 0.00 +0.028 A ENDBRANCH 8 27 BRANCH 7 33 ATOM 33 N LIG 1 3.029 0.193 -0.175 0.00 0.00 -0.299 N ATOM 34 H LIG 1 3.461 0.904 -0.758 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 3.788 -0.854 0.286 0.00 0.00 +0.245 C ATOM 36 O LIG 1 3.466 -1.561 1.232 0.00 0.00 -0.270 OA BRANCH 35 37 ATOM 37 C LIG 1 5.073 -1.081 -0.420 0.00 0.00 +0.037 A ATOM 38 C LIG 1 6.183 -1.506 0.320 0.00 0.00 +0.025 A ATOM 39 C LIG 1 7.408 -1.754 -0.318 0.00 0.00 +0.056 A ATOM 40 C LIG 1 7.496 -1.578 -1.710 0.00 0.00 +0.012 A ATOM 41 C LIG 1 6.384 -1.167 -2.451 0.00 0.00 +0.001 A ATOM 42 C LIG 1 5.172 -0.918 -1.808 0.00 0.00 +0.013 A BRANCH 39 43 ATOM 43 C LIG 1 8.627 -2.168 0.474 0.00 0.00 +0.417 C ATOM 44 F LIG 1 9.369 -3.125 -0.155 0.00 0.00 -0.166 F ATOM 45 F LIG 1 8.334 -2.675 1.704 0.00 0.00 -0.166 F ATOM 46 F LIG 1 9.476 -1.122 0.692 0.00 0.00 -0.166 F ENDBRANCH 39 43 ENDBRANCH 35 37 ENDBRANCH 7 33 BRANCH 1 48 ATOM 47 C LIG 1 0.075 4.686 -0.926 0.00 0.00 +0.025 C ATOM 48 C LIG 1 -0.090 3.924 0.385 0.00 0.00 +0.112 C ENDBRANCH 1 48 TORSDOF 8