REMARK Name = BDB040175 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.495 -1.642 0.826 0.00 0.00 -0.034 A ATOM 2 C LIG 1 -2.117 -1.414 0.676 0.00 0.00 +0.048 A ATOM 3 C LIG 1 -1.606 -0.124 0.639 0.00 0.00 +0.130 A ATOM 4 N LIG 1 -2.409 0.957 0.743 0.00 0.00 -0.217 NA ATOM 5 C LIG 1 -3.732 0.786 0.883 0.00 0.00 +0.121 A ATOM 6 C LIG 1 -4.292 -0.489 0.914 0.00 0.00 +0.047 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.231 0.134 0.493 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.795 -0.778 0.303 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.777 -1.992 0.200 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.038 0.004 0.225 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.333 -0.447 0.047 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.359 0.508 0.015 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.041 1.883 0.153 0.00 0.00 +0.017 A ATOM 14 C LIG 1 2.716 2.326 0.329 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.722 1.353 0.363 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.245 1.507 0.534 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 2.381 3.784 0.492 0.00 0.00 +0.418 C ATOM 18 F LIG 1 1.902 4.064 1.735 0.00 0.00 -0.166 F ATOM 19 F LIG 1 1.417 4.197 -0.378 0.00 0.00 -0.166 F ATOM 20 F LIG 1 3.440 4.617 0.299 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.799 0.080 -0.190 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.254 0.469 -1.518 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 5.539 0.224 -2.203 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 7.606 0.060 -1.925 0.00 0.00 +0.017 C ATOM 25 C LIG 1 8.587 -0.299 -0.777 0.00 0.00 +0.022 C ATOM 26 C LIG 1 8.980 -1.548 -1.603 0.00 0.00 +0.004 C ATOM 27 C LIG 1 7.608 -1.444 -2.309 0.00 0.00 +0.022 C ATOM 28 C LIG 1 8.146 1.014 -2.983 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 29 ATOM 29 C LIG 1 -4.120 -3.151 0.846 0.00 0.00 +0.003 C ATOM 30 C LIG 1 -5.319 -3.388 1.849 0.00 0.00 +0.012 C ATOM 31 C LIG 1 -4.274 -3.774 2.913 0.00 0.00 +0.002 C ATOM 32 C LIG 1 -3.343 -4.187 1.758 0.00 0.00 +0.012 C BRANCH 29 33 ATOM 33 C LIG 1 -4.382 -3.546 -0.623 0.00 0.00 +0.088 C BRANCH 33 36 ATOM 34 C LIG 1 -2.519 -5.843 -1.589 0.00 0.00 +0.151 C ATOM 35 N LIG 1 -3.922 -5.954 -1.293 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -4.769 -4.964 -0.862 0.00 0.00 +0.134 A ATOM 37 N LIG 1 -5.975 -5.479 -0.726 0.00 0.00 -0.135 NA ATOM 38 N LIG 1 -5.913 -6.814 -1.050 0.00 0.00 -0.138 NA ATOM 39 C LIG 1 -4.675 -7.083 -1.390 0.00 0.00 +0.224 A ENDBRANCH 33 36 ENDBRANCH 29 33 ENDBRANCH 1 29 BRANCH 5 40 ATOM 40 N LIG 1 -4.595 1.884 0.951 0.00 0.00 -0.326 N ATOM 41 H LIG 1 -5.226 1.766 1.739 0.00 0.00 +0.148 HD BRANCH 40 42 ATOM 42 C LIG 1 -4.079 3.255 0.866 0.00 0.00 +0.072 C ATOM 43 C LIG 1 -3.459 3.571 -0.499 0.00 0.00 +0.024 C ATOM 44 C LIG 1 -3.068 5.046 -0.638 0.00 0.00 +0.020 C ATOM 45 C LIG 1 -2.739 5.726 0.701 0.00 0.00 +0.051 C ATOM 46 C LIG 1 -2.163 4.731 1.709 0.00 0.00 +0.020 C ATOM 47 C LIG 1 -3.183 3.642 2.056 0.00 0.00 +0.024 C BRANCH 45 48 ATOM 48 N LIG 1 -1.818 6.841 0.499 0.00 0.00 -0.327 NA ATOM 49 H LIG 1 -2.190 7.472 -0.210 0.00 0.00 +0.118 HD ATOM 50 H LIG 1 -0.931 6.497 0.132 0.00 0.00 +0.118 HD ENDBRANCH 45 48 ENDBRANCH 40 42 ENDBRANCH 5 40 TORSDOF 11