REMARK Name = BDB019914 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.615 0.338 0.614 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.561 -0.547 -0.470 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.711 -1.226 -0.901 0.00 0.00 -0.015 A ATOM 4 C LIG 1 -2.925 -0.961 -0.248 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -3.001 -0.053 0.822 0.00 0.00 -0.029 A ATOM 6 C LIG 1 -1.836 0.597 1.245 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.654 -2.171 -2.025 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -0.987 -3.410 -1.970 0.00 0.00 +0.151 A ATOM 9 N LIG 1 -0.933 -4.256 -3.048 0.00 0.00 -0.250 NA ATOM 10 C LIG 1 -1.560 -3.888 -4.184 0.00 0.00 +0.111 A ATOM 11 C LIG 1 -2.250 -2.701 -4.321 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -2.293 -1.838 -3.232 0.00 0.00 +0.012 A BRANCH 8 13 ATOM 13 C LIG 1 -0.289 -3.860 -0.691 0.00 0.00 +0.435 C ATOM 14 F LIG 1 -1.084 -3.792 0.418 0.00 0.00 -0.164 F ATOM 15 F LIG 1 0.817 -3.108 -0.395 0.00 0.00 -0.164 F ATOM 16 F LIG 1 0.161 -5.149 -0.727 0.00 0.00 -0.164 F ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 1 19 ATOM 17 N LIG 1 1.783 0.331 0.967 0.00 0.00 -0.304 N ATOM 18 H LIG 1 1.723 -0.661 0.794 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 0.605 1.031 1.108 0.00 0.00 +0.245 C ATOM 20 O LIG 1 0.514 2.133 1.633 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 3.029 0.819 1.528 0.00 0.00 +0.107 C BRANCH 21 28 ATOM 22 C LIG 1 7.495 2.085 -0.455 0.00 0.00 +0.047 C ATOM 23 C LIG 1 6.388 1.089 -0.292 0.00 0.00 -0.015 A ATOM 24 C LIG 1 6.484 -0.171 -0.881 0.00 0.00 +0.126 A ATOM 25 F LIG 1 7.561 -0.485 -1.616 0.00 0.00 -0.205 F ATOM 26 C LIG 1 5.483 -1.120 -0.718 0.00 0.00 +0.039 A ATOM 27 C LIG 1 4.357 -0.818 0.051 0.00 0.00 +0.008 A ATOM 28 C LIG 1 4.226 0.439 0.666 0.00 0.00 -0.027 A ATOM 29 C LIG 1 5.261 1.381 0.489 0.00 0.00 +0.011 A ENDBRANCH 21 28 BRANCH 21 30 ATOM 30 C LIG 1 3.120 0.368 2.969 0.00 0.00 +0.014 C ATOM 31 C LIG 1 3.220 -1.088 3.370 0.00 0.00 +0.006 C ATOM 32 C LIG 1 4.373 -0.159 3.635 0.00 0.00 +0.006 C ENDBRANCH 21 30 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 5 33 ATOM 33 C LIG 1 -4.334 0.247 1.466 0.00 0.00 +0.144 C BRANCH 33 34 ATOM 34 N LIG 1 -5.055 1.197 0.660 0.00 0.00 -0.278 N ATOM 35 C LIG 1 -6.079 0.891 -0.168 0.00 0.00 +0.278 C ATOM 36 N LIG 1 -6.537 -0.248 -0.520 0.00 0.00 -0.253 NA ATOM 37 H LIG 1 -7.323 -0.053 -1.150 0.00 0.00 +0.191 HD ATOM 38 O LIG 1 -6.663 2.021 -0.649 0.00 0.00 -0.461 OA ATOM 39 C LIG 1 -5.863 3.145 -0.220 0.00 0.00 +0.191 C ATOM 40 C LIG 1 -5.036 3.637 -1.400 0.00 0.00 +0.053 C ATOM 41 C LIG 1 -5.003 2.609 0.926 0.00 0.00 +0.154 C ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 8