REMARK Name = BDB064116 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.976 1.920 -0.274 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 1.862 1.041 -1.127 0.00 0.00 +0.250 C ATOM 3 N LIG 1 0.701 0.880 -1.879 0.00 0.00 -0.288 N ATOM 4 C LIG 1 0.255 -0.419 -2.402 0.00 0.00 +0.184 C ATOM 5 C LIG 1 -0.980 -0.843 -1.676 0.00 0.00 +0.151 A ATOM 6 N LIG 1 -1.578 -2.013 -1.711 0.00 0.00 -0.132 NA ATOM 7 N LIG 1 -2.699 -1.932 -0.915 0.00 0.00 -0.126 NA ATOM 8 C LIG 1 -2.758 -0.724 -0.388 0.00 0.00 +0.200 A ATOM 9 N LIG 1 -1.704 0.002 -0.867 0.00 0.00 -0.306 N ATOM 10 C LIG 1 -1.354 1.390 -0.645 0.00 0.00 +0.144 C ATOM 11 C LIG 1 -0.367 1.865 -1.710 0.00 0.00 +0.130 C ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 3.011 0.135 -1.333 0.00 0.00 +0.072 A ATOM 13 C LIG 1 3.482 -0.168 -2.609 0.00 0.00 +0.135 A ATOM 14 F LIG 1 2.880 0.324 -3.701 0.00 0.00 -0.205 F ATOM 15 C LIG 1 4.587 -0.996 -2.774 0.00 0.00 +0.039 A ATOM 16 C LIG 1 5.246 -1.507 -1.654 0.00 0.00 +0.007 A ATOM 17 C LIG 1 4.814 -1.179 -0.358 0.00 0.00 -0.041 A ATOM 18 C LIG 1 3.683 -0.362 -0.208 0.00 0.00 +0.020 A BRANCH 17 19 ATOM 19 C LIG 1 5.530 -1.722 0.859 0.00 0.00 +0.093 C BRANCH 19 20 ATOM 20 C LIG 1 7.033 -1.471 0.838 0.00 0.00 +0.074 A ATOM 21 C LIG 1 7.570 -0.128 1.180 0.00 0.00 +0.011 A ATOM 22 C LIG 1 8.953 0.035 1.124 0.00 0.00 +0.050 A ATOM 23 C LIG 1 9.540 1.270 1.428 0.00 0.00 +0.014 A ATOM 24 C LIG 1 8.736 2.349 1.790 0.00 0.00 +0.001 A ATOM 25 C LIG 1 7.352 2.192 1.849 0.00 0.00 +0.001 A ATOM 26 C LIG 1 9.798 -1.107 0.741 0.00 0.00 +0.272 A ATOM 27 O LIG 1 11.018 -1.010 0.680 0.00 0.00 -0.266 OA ATOM 28 N LIG 1 9.138 -2.279 0.461 0.00 0.00 -0.242 N ATOM 29 H LIG 1 9.706 -3.079 0.198 0.00 0.00 +0.192 HD ATOM 30 C LIG 1 6.767 0.959 1.547 0.00 0.00 +0.010 A ATOM 31 N LIG 1 7.794 -2.471 0.500 0.00 0.00 -0.175 NA ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 2 12 BRANCH 8 32 ATOM 32 C LIG 1 -3.783 -0.292 0.514 0.00 0.00 +0.172 A ATOM 33 O LIG 1 -5.029 -0.870 0.518 0.00 0.00 -0.455 OA ATOM 34 C LIG 1 -5.781 -0.263 1.476 0.00 0.00 +0.120 A ATOM 35 C LIG 1 -5.038 0.707 2.109 0.00 0.00 +0.047 A ATOM 36 C LIG 1 -3.759 0.683 1.500 0.00 0.00 +0.053 A BRANCH 34 37 ATOM 37 C LIG 1 -7.181 -0.751 1.635 0.00 0.00 +0.158 C BRANCH 37 38 ATOM 38 N LIG 1 -8.178 0.249 1.203 0.00 0.00 -0.294 NA ATOM 39 C LIG 1 -8.066 0.509 -0.250 0.00 0.00 +0.095 C ATOM 40 C LIG 1 -9.304 1.156 -0.882 0.00 0.00 +0.084 C ATOM 41 S LIG 1 -10.734 0.021 -0.906 0.00 0.00 -0.158 S ATOM 42 C LIG 1 -10.345 -0.952 0.588 0.00 0.00 +0.084 C ATOM 43 C LIG 1 -9.540 -0.145 1.613 0.00 0.00 +0.095 C ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 8 32 TORSDOF 6