REMARK Name = BDB020070 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.475 0.918 -0.210 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -1.596 -0.472 -0.328 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.667 -1.150 0.270 0.00 0.00 -0.015 A ATOM 4 C LIG 1 -3.631 -0.400 0.964 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -3.535 0.999 1.069 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -2.451 1.654 0.466 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.787 -2.610 0.156 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -1.934 -3.516 0.815 0.00 0.00 +0.151 A ATOM 9 N LIG 1 -2.062 -4.873 0.668 0.00 0.00 -0.250 NA ATOM 10 C LIG 1 -3.048 -5.343 -0.123 0.00 0.00 +0.111 A ATOM 11 C LIG 1 -3.933 -4.529 -0.798 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -3.798 -3.152 -0.656 0.00 0.00 +0.012 A BRANCH 8 13 ATOM 13 C LIG 1 -0.815 -3.010 1.720 0.00 0.00 +0.435 C ATOM 14 F LIG 1 -1.242 -2.123 2.666 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -0.175 -3.996 2.415 0.00 0.00 -0.164 F ATOM 16 F LIG 1 0.175 -2.365 1.028 0.00 0.00 -0.164 F ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 1 19 ATOM 17 N LIG 1 0.888 0.961 -0.689 0.00 0.00 -0.304 N ATOM 18 H LIG 1 0.947 0.231 0.007 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 -0.314 1.624 -0.807 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -0.456 2.722 -1.327 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 2.136 1.561 -1.129 0.00 0.00 +0.107 C BRANCH 21 24 ATOM 22 C LIG 1 4.569 -1.012 0.381 0.00 0.00 +0.124 A ATOM 23 C LIG 1 3.451 -0.467 -0.253 0.00 0.00 +0.051 A ATOM 24 C LIG 1 3.336 0.923 -0.443 0.00 0.00 -0.020 A ATOM 25 C LIG 1 4.384 1.745 0.005 0.00 0.00 +0.051 A ATOM 26 C LIG 1 5.511 1.209 0.632 0.00 0.00 +0.124 A ATOM 27 C LIG 1 5.597 -0.169 0.818 0.00 0.00 +0.091 A BRANCH 22 29 ATOM 28 C LIG 1 3.725 -3.236 0.307 0.00 0.00 +0.277 C ATOM 29 O LIG 1 4.784 -2.342 0.625 0.00 0.00 -0.495 OA ENDBRANCH 22 29 BRANCH 26 30 ATOM 30 O LIG 1 6.446 2.133 1.011 0.00 0.00 -0.495 OA ATOM 31 C LIG 1 7.614 1.638 1.655 0.00 0.00 +0.277 C ENDBRANCH 26 30 ENDBRANCH 21 24 BRANCH 21 32 ATOM 32 C LIG 1 2.203 1.543 -2.640 0.00 0.00 +0.014 C ATOM 33 C LIG 1 2.189 0.263 -3.449 0.00 0.00 +0.006 C ATOM 34 C LIG 1 3.413 1.135 -3.455 0.00 0.00 +0.006 C ENDBRANCH 21 32 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 5 35 ATOM 35 C LIG 1 -4.592 1.794 1.806 0.00 0.00 +0.161 C BRANCH 35 36 ATOM 36 N LIG 1 -5.491 2.445 0.882 0.00 0.00 -0.295 N ATOM 37 C LIG 1 -5.395 3.768 0.528 0.00 0.00 +0.296 A ATOM 38 N LIG 1 -4.590 4.673 0.953 0.00 0.00 -0.250 NA ATOM 39 H LIG 1 -4.825 5.533 0.445 0.00 0.00 +0.191 HD ATOM 40 O LIG 1 -6.347 4.090 -0.429 0.00 0.00 -0.431 OA ATOM 41 C LIG 1 -6.985 2.855 -0.604 0.00 0.00 +0.217 A ATOM 42 C LIG 1 -6.494 1.881 0.154 0.00 0.00 +0.129 A ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 10