REMARK Name = BDB029841 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.895 -4.035 1.815 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 0.976 -5.039 1.613 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 1.276 -3.630 3.234 0.00 0.00 -0.228 N ATOM 4 H LIG 1 0.485 -3.554 3.879 0.00 0.00 +0.171 HD ATOM 5 C LIG 1 2.223 -2.639 3.413 0.00 0.00 +0.262 C ATOM 6 O LIG 1 2.233 -1.910 4.398 0.00 0.00 -0.269 OA BRANCH 5 7 ATOM 7 C LIG 1 3.204 -2.428 2.338 0.00 0.00 +0.075 A ATOM 8 C LIG 1 4.022 -3.466 1.905 0.00 0.00 +0.154 A ATOM 9 F LIG 1 3.955 -4.672 2.490 0.00 0.00 -0.203 F ATOM 10 C LIG 1 4.909 -3.245 0.854 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 5.927 -4.516 0.292 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 4.972 -1.996 0.228 0.00 0.00 +0.033 A ATOM 13 C LIG 1 4.149 -0.947 0.661 0.00 0.00 +0.004 A ATOM 14 C LIG 1 3.279 -1.167 1.738 0.00 0.00 +0.026 A BRANCH 13 15 ATOM 15 C LIG 1 4.135 0.344 -0.000 0.00 0.00 +0.089 A ATOM 16 N LIG 1 3.071 1.213 0.090 0.00 0.00 -0.236 NA ATOM 17 C LIG 1 3.410 2.262 -0.625 0.00 0.00 +0.199 A ATOM 18 N LIG 1 4.647 2.105 -1.176 0.00 0.00 -0.339 N ATOM 19 C LIG 1 5.328 3.060 -2.012 0.00 0.00 +0.150 C ATOM 20 C LIG 1 5.127 0.883 -0.792 0.00 0.00 +0.115 A ENDBRANCH 13 15 ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 S LIG 1 -0.607 -3.437 1.256 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -1.179 -4.499 0.460 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -1.292 -2.881 2.403 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -0.038 -2.123 0.179 0.00 0.00 +0.190 C BRANCH 24 27 ATOM 25 C LIG 1 -2.870 0.415 -0.457 0.00 0.00 +0.075 C ATOM 26 C LIG 1 -2.175 -0.742 0.265 0.00 0.00 +0.027 C ATOM 27 C LIG 1 -1.163 -1.474 -0.641 0.00 0.00 +0.013 C ATOM 28 C LIG 1 -0.569 -0.537 -1.714 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -0.473 0.903 -1.226 0.00 0.00 +0.002 C ATOM 30 C LIG 1 -1.850 1.482 -0.893 0.00 0.00 +0.022 C BRANCH 25 34 ATOM 31 N LIG 1 -5.706 2.274 0.845 0.00 0.00 -0.300 N ATOM 32 H LIG 1 -5.799 1.649 1.633 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 -4.895 1.776 -0.146 0.00 0.00 +0.300 C ATOM 34 N LIG 1 -3.905 0.989 0.390 0.00 0.00 -0.297 N ATOM 35 H LIG 1 -3.631 1.255 1.325 0.00 0.00 +0.151 HD ATOM 36 O LIG 1 -5.035 2.000 -1.339 0.00 0.00 -0.253 OA BRANCH 31 38 ATOM 37 C LIG 1 -6.521 4.487 0.129 0.00 0.00 +0.024 C ATOM 38 C LIG 1 -6.876 3.059 0.508 0.00 0.00 +0.102 C ENDBRANCH 31 38 ENDBRANCH 25 34 ENDBRANCH 24 27 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 8