REMARK Name = BDB041547 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.834 -0.768 0.334 0.00 0.00 +0.130 A ATOM 2 N LIG 1 1.699 0.203 0.004 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 2.981 -0.090 -0.262 0.00 0.00 +0.124 A ATOM 4 C LIG 1 3.429 -1.407 -0.228 0.00 0.00 +0.048 A ATOM 5 C LIG 1 2.571 -2.469 0.105 0.00 0.00 -0.030 A ATOM 6 C LIG 1 1.242 -2.102 0.391 0.00 0.00 +0.048 A ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -4.592 1.579 1.552 0.00 0.00 -0.032 A ATOM 8 C LIG 1 -4.896 0.249 1.930 0.00 0.00 +0.017 A ATOM 9 C LIG 1 -3.954 -0.793 1.819 0.00 0.00 +0.061 A ATOM 10 C LIG 1 -2.691 -0.462 1.338 0.00 0.00 -0.006 A ATOM 11 C LIG 1 -1.490 -1.328 1.122 0.00 0.00 +0.151 C ATOM 12 N LIG 1 -0.497 -0.401 0.625 0.00 0.00 -0.248 N ATOM 13 C LIG 1 -0.996 0.899 0.521 0.00 0.00 +0.253 C ATOM 14 O LIG 1 -0.490 1.940 0.147 0.00 0.00 -0.270 OA ATOM 15 C LIG 1 -2.393 0.844 0.973 0.00 0.00 +0.043 A ATOM 16 C LIG 1 -3.312 1.873 1.060 0.00 0.00 +0.018 A BRANCH 9 17 ATOM 17 C LIG 1 -4.284 -2.207 2.216 0.00 0.00 +0.418 C ATOM 18 F LIG 1 -4.035 -3.091 1.207 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -3.533 -2.634 3.272 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -5.584 -2.393 2.570 0.00 0.00 -0.166 F ENDBRANCH 9 17 BRANCH 7 21 ATOM 21 C LIG 1 -5.618 2.691 1.668 0.00 0.00 +0.119 C BRANCH 21 25 ATOM 22 C LIG 1 -9.802 0.352 0.488 0.00 0.00 +0.009 C ATOM 23 C LIG 1 -8.499 1.015 0.024 0.00 0.00 +0.000 C ATOM 24 C LIG 1 -7.899 1.896 1.133 0.00 0.00 +0.088 C ATOM 25 N LIG 1 -6.719 2.647 0.711 0.00 0.00 -0.298 NA ATOM 26 C LIG 1 -6.336 2.534 -0.692 0.00 0.00 +0.085 C ATOM 27 C LIG 1 -7.549 2.742 -1.597 0.00 0.00 +0.016 C ATOM 28 C LIG 1 -8.735 1.834 -1.249 0.00 0.00 +0.006 C ENDBRANCH 21 25 ENDBRANCH 7 21 ENDBRANCH 1 12 BRANCH 3 29 ATOM 29 N LIG 1 3.886 0.941 -0.608 0.00 0.00 -0.312 N ATOM 30 C LIG 1 4.877 1.157 0.467 0.00 0.00 +0.125 C ATOM 31 C LIG 1 5.907 2.220 0.036 0.00 0.00 +0.126 C ATOM 32 N LIG 1 5.298 3.461 -0.472 0.00 0.00 -0.298 N ATOM 33 C LIG 1 5.957 4.688 -0.503 0.00 0.00 +0.223 C ATOM 34 O LIG 1 5.526 5.635 -1.166 0.00 0.00 -0.275 OA ATOM 35 C LIG 1 4.183 3.262 -1.413 0.00 0.00 +0.126 C ATOM 36 C LIG 1 3.174 2.200 -0.943 0.00 0.00 +0.125 C BRANCH 33 37 ATOM 37 C LIG 1 7.217 4.814 0.348 0.00 0.00 +0.173 C BRANCH 37 38 ATOM 38 C LIG 1 7.877 6.144 0.258 0.00 0.00 +0.157 A ATOM 39 N LIG 1 7.400 7.227 -0.435 0.00 0.00 -0.242 N ATOM 40 H LIG 1 6.561 7.301 -1.005 0.00 0.00 +0.192 HD ATOM 41 N LIG 1 8.237 8.263 -0.295 0.00 0.00 -0.047 NA ATOM 42 N LIG 1 9.214 7.818 0.486 0.00 0.00 -0.023 NA ATOM 43 N LIG 1 9.004 6.507 0.837 0.00 0.00 -0.113 NA ENDBRANCH 37 38 ENDBRANCH 33 37 ENDBRANCH 3 29 BRANCH 5 44 ATOM 44 C LIG 1 3.102 -4.013 0.122 0.00 0.00 +0.049 C ATOM 45 C LIG 1 4.392 -4.247 0.981 0.00 0.00 +0.174 C ATOM 46 O LIG 1 3.576 -4.663 2.114 0.00 0.00 -0.378 OA ATOM 47 C LIG 1 2.485 -4.961 1.201 0.00 0.00 +0.174 C BRANCH 44 48 ATOM 48 C LIG 1 3.113 -4.518 -1.333 0.00 0.00 +0.092 C BRANCH 48 49 ATOM 49 C LIG 1 3.538 -5.930 -1.532 0.00 0.00 +0.134 A ATOM 50 N LIG 1 2.724 -6.970 -1.911 0.00 0.00 -0.320 N ATOM 51 C LIG 1 1.309 -6.934 -2.182 0.00 0.00 +0.151 C ATOM 52 C LIG 1 3.519 -8.072 -1.969 0.00 0.00 +0.224 A ATOM 53 N LIG 1 4.750 -7.736 -1.665 0.00 0.00 -0.138 NA ATOM 54 N LIG 1 4.765 -6.390 -1.400 0.00 0.00 -0.135 NA ENDBRANCH 48 49 ENDBRANCH 44 48 ENDBRANCH 5 44 TORSDOF 10