REMARK Name = BDB041889 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.110 0.172 -0.199 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.635 0.379 -0.165 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -3.375 -0.898 0.337 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -4.373 -0.807 1.067 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -2.944 -2.144 -0.176 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.675 -2.193 -0.779 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -0.984 -3.264 -1.350 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -0.010 -2.798 -2.192 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 0.158 -1.528 -1.819 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -0.826 -1.107 -0.904 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.766 2.608 -0.893 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.972 1.595 -0.328 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.285 1.262 -0.866 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -0.720 1.958 -2.006 0.00 0.00 +0.004 A ATOM 15 C LIG 1 0.067 2.958 -2.580 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.304 3.281 -2.030 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 3.109 2.929 -0.297 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 5.038 1.441 0.102 0.00 0.00 +0.242 C ATOM 19 N LIG 1 4.097 1.967 -0.740 0.00 0.00 -0.307 N ATOM 20 H LIG 1 4.139 1.766 -1.737 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 5.068 1.635 1.302 0.00 0.00 -0.270 OA BRANCH 18 23 ATOM 22 C LIG 1 6.696 1.007 -1.643 0.00 0.00 +0.019 C ATOM 23 C LIG 1 6.016 0.551 -0.575 0.00 0.00 +0.028 C BRANCH 23 24 ATOM 24 C LIG 1 6.141 -0.841 -0.025 0.00 0.00 +0.183 C BRANCH 24 25 ATOM 25 N LIG 1 7.071 -0.938 1.093 0.00 0.00 -0.264 N ATOM 26 N LIG 1 8.361 -1.275 0.861 0.00 0.00 -0.176 NA ATOM 27 C LIG 1 8.896 -1.356 2.082 0.00 0.00 +0.172 A ATOM 28 C LIG 1 7.950 -1.080 3.071 0.00 0.00 +0.161 A ATOM 29 F LIG 1 8.144 -1.090 4.394 0.00 0.00 -0.202 F ATOM 30 C LIG 1 6.774 -0.820 2.425 0.00 0.00 +0.147 A ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 31 ATOM 31 C LIG 1 -1.009 -4.651 -1.040 0.00 0.00 +0.067 A ATOM 32 C LIG 1 -0.581 -5.580 -2.001 0.00 0.00 +0.028 A ATOM 33 C LIG 1 -0.579 -6.942 -1.700 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -0.971 -7.379 -0.434 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -1.355 -6.455 0.539 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -1.365 -5.092 0.243 0.00 0.00 +0.028 A ENDBRANCH 7 31 BRANCH 2 37 ATOM 37 N LIG 1 -3.019 1.515 0.675 0.00 0.00 -0.297 N ATOM 38 H LIG 1 -3.103 1.372 1.680 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -3.716 2.605 0.164 0.00 0.00 +0.282 C ATOM 40 O LIG 1 -3.896 2.779 -1.039 0.00 0.00 -0.267 OA BRANCH 39 41 ATOM 41 C LIG 1 -4.241 3.566 1.207 0.00 0.00 +0.216 A ATOM 42 N LIG 1 -4.861 4.674 0.779 0.00 0.00 -0.219 NA ATOM 43 C LIG 1 -5.311 5.528 1.730 0.00 0.00 +0.147 A ATOM 44 C LIG 1 -5.123 5.278 3.077 0.00 0.00 +0.052 A ATOM 45 C LIG 1 -4.479 4.115 3.406 0.00 0.00 +0.115 A ATOM 46 N LIG 1 -4.025 3.237 2.498 0.00 0.00 -0.232 NA BRANCH 43 47 ATOM 47 C LIG 1 -6.010 6.809 1.316 0.00 0.00 +0.434 C ATOM 48 F LIG 1 -5.186 7.888 1.388 0.00 0.00 -0.164 F ATOM 49 F LIG 1 -7.066 7.105 2.125 0.00 0.00 -0.164 F ATOM 50 F LIG 1 -6.512 6.794 0.050 0.00 0.00 -0.164 F ENDBRANCH 43 47 ENDBRANCH 39 41 ENDBRANCH 2 37 BRANCH 5 51 ATOM 51 C LIG 1 -3.979 -3.175 -0.281 0.00 0.00 +0.112 C ATOM 52 C LIG 1 -4.855 -2.957 -1.506 0.00 0.00 +0.025 C ENDBRANCH 5 51 TORSDOF 11