REMARK Name = BDB020005 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.034 0.233 0.391 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.650 1.519 0.788 0.00 0.00 +0.021 A ATOM 3 C LIG 1 0.668 1.779 1.188 0.00 0.00 -0.015 A ATOM 4 C LIG 1 1.602 0.730 1.148 0.00 0.00 +0.014 A ATOM 5 C LIG 1 1.240 -0.559 0.722 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -0.088 -0.797 0.343 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 1.075 3.125 1.614 0.00 0.00 +0.012 A ATOM 8 C LIG 1 0.691 3.703 2.839 0.00 0.00 +0.151 A ATOM 9 N LIG 1 1.073 4.970 3.198 0.00 0.00 -0.250 NA ATOM 10 C LIG 1 1.859 5.665 2.350 0.00 0.00 +0.111 A ATOM 11 C LIG 1 2.294 5.172 1.137 0.00 0.00 +0.020 A ATOM 12 C LIG 1 1.896 3.891 0.769 0.00 0.00 +0.012 A BRANCH 8 13 ATOM 13 C LIG 1 -0.177 2.924 3.821 0.00 0.00 +0.435 C ATOM 14 F LIG 1 0.330 1.694 4.135 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -1.440 2.690 3.346 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -0.360 3.551 5.021 0.00 0.00 -0.164 F ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 1 19 ATOM 17 N LIG 1 -3.406 0.609 0.687 0.00 0.00 -0.304 N ATOM 18 H LIG 1 -3.122 1.116 1.513 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 -2.433 -0.070 -0.011 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -2.628 -0.896 -0.893 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 -4.838 0.398 0.556 0.00 0.00 +0.107 C BRANCH 21 28 ATOM 22 C LIG 1 -5.808 -4.369 -0.909 0.00 0.00 +0.047 C ATOM 23 C LIG 1 -5.747 -3.324 0.162 0.00 0.00 -0.015 A ATOM 24 C LIG 1 -6.009 -3.656 1.491 0.00 0.00 +0.126 A ATOM 25 F LIG 1 -6.357 -4.911 1.811 0.00 0.00 -0.205 F ATOM 26 C LIG 1 -5.909 -2.710 2.504 0.00 0.00 +0.039 A ATOM 27 C LIG 1 -5.536 -1.401 2.195 0.00 0.00 +0.008 A ATOM 28 C LIG 1 -5.264 -1.029 0.866 0.00 0.00 -0.027 A ATOM 29 C LIG 1 -5.362 -2.010 -0.138 0.00 0.00 +0.011 A ENDBRANCH 21 28 BRANCH 21 30 ATOM 30 C LIG 1 -5.468 0.958 -0.699 0.00 0.00 +0.014 C ATOM 31 C LIG 1 -5.167 2.378 -1.130 0.00 0.00 +0.006 C ATOM 32 C LIG 1 -4.759 1.230 -2.007 0.00 0.00 +0.006 C ENDBRANCH 21 30 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 5 33 ATOM 33 C LIG 1 2.268 -1.669 0.657 0.00 0.00 +0.159 C BRANCH 33 34 ATOM 34 N LIG 1 3.244 -1.416 -0.381 0.00 0.00 -0.313 N ATOM 35 C LIG 1 4.514 -0.856 -0.196 0.00 0.00 +0.204 A ATOM 36 N LIG 1 5.115 -0.520 0.889 0.00 0.00 -0.268 NA ATOM 37 H LIG 1 4.529 -0.737 1.693 0.00 0.00 +0.190 HD ATOM 38 N LIG 1 5.023 -0.726 -1.492 0.00 0.00 -0.317 N ATOM 39 C LIG 1 4.103 -1.204 -2.413 0.00 0.00 +0.106 A ATOM 40 C LIG 1 3.019 -1.613 -1.742 0.00 0.00 +0.107 A BRANCH 38 41 ATOM 41 C LIG 1 6.362 -0.263 -1.786 0.00 0.00 +0.128 C BRANCH 41 42 ATOM 42 C LIG 1 7.324 -1.416 -1.786 0.00 0.00 +0.009 C ATOM 43 C LIG 1 8.626 -1.327 -2.544 0.00 0.00 +0.005 C ATOM 44 C LIG 1 7.541 -2.253 -3.023 0.00 0.00 +0.005 C ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 10