REMARK Name = BDB041824 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.786 1.047 1.750 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -1.080 1.197 0.245 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -1.400 -0.155 -0.443 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -0.935 -0.413 -1.557 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -2.321 -1.011 0.211 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.480 -0.816 1.595 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -3.317 -1.458 2.508 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -2.869 -1.270 3.784 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -1.981 -0.283 3.683 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -1.718 0.057 2.347 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 2.499 -0.980 1.930 0.00 0.00 -0.030 A ATOM 12 C LIG 1 1.217 -0.560 1.541 0.00 0.00 +0.009 A ATOM 13 C LIG 1 0.614 0.575 2.114 0.00 0.00 -0.037 A ATOM 14 C LIG 1 1.338 1.289 3.087 0.00 0.00 +0.004 A ATOM 15 C LIG 1 2.612 0.879 3.479 0.00 0.00 +0.001 A ATOM 16 C LIG 1 3.187 -0.252 2.908 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 3.143 -2.186 1.294 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 5.536 -2.088 0.689 0.00 0.00 +0.241 C ATOM 19 N LIG 1 4.228 -1.779 0.437 0.00 0.00 -0.307 N ATOM 20 H LIG 1 4.019 -1.156 -0.339 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 5.896 -2.817 1.609 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 7.686 -2.108 -0.413 0.00 0.00 +0.019 C ATOM 23 C LIG 1 6.520 -1.454 -0.250 0.00 0.00 +0.024 C BRANCH 23 24 ATOM 24 C LIG 1 6.234 -0.113 -0.918 0.00 0.00 +0.089 C ATOM 25 C LIG 1 6.111 0.957 0.183 0.00 0.00 +0.029 C BRANCH 24 26 ATOM 26 N LIG 1 5.015 -0.150 -1.755 0.00 0.00 -0.286 NA ATOM 27 C LIG 1 4.841 0.930 -2.728 0.00 0.00 +0.070 C ATOM 28 C LIG 1 3.889 2.033 -2.367 0.00 0.00 +0.184 C ATOM 29 O LIG 1 4.882 3.030 -2.774 0.00 0.00 -0.376 OA ATOM 30 C LIG 1 5.863 1.983 -3.050 0.00 0.00 +0.184 C ATOM 31 C LIG 1 4.445 -0.050 -3.801 0.00 0.00 +0.042 C ATOM 32 C LIG 1 5.201 -1.077 -2.923 0.00 0.00 +0.087 C ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 33 ATOM 33 C LIG 1 -4.568 -2.099 2.315 0.00 0.00 +0.067 A ATOM 34 C LIG 1 -5.010 -3.040 3.257 0.00 0.00 +0.028 A ATOM 35 C LIG 1 -6.249 -3.663 3.094 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -7.060 -3.335 2.010 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -6.640 -2.371 1.092 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -5.400 -1.747 1.248 0.00 0.00 +0.028 A ENDBRANCH 7 33 BRANCH 2 39 ATOM 39 N LIG 1 -2.267 2.034 0.003 0.00 0.00 -0.297 N ATOM 40 H LIG 1 -3.179 1.625 0.196 0.00 0.00 +0.150 HD ATOM 41 C LIG 1 -2.273 3.067 -0.921 0.00 0.00 +0.282 C ATOM 42 O LIG 1 -1.250 3.580 -1.358 0.00 0.00 -0.267 OA BRANCH 41 43 ATOM 43 C LIG 1 -3.661 3.489 -1.351 0.00 0.00 +0.216 A ATOM 44 N LIG 1 -4.674 2.685 -0.936 0.00 0.00 -0.219 NA ATOM 45 C LIG 1 -5.923 3.025 -1.347 0.00 0.00 +0.147 A ATOM 46 C LIG 1 -6.149 4.153 -2.123 0.00 0.00 +0.052 A ATOM 47 C LIG 1 -5.046 4.896 -2.483 0.00 0.00 +0.115 A ATOM 48 N LIG 1 -3.792 4.584 -2.120 0.00 0.00 -0.232 NA BRANCH 45 49 ATOM 49 C LIG 1 -7.090 2.140 -0.944 0.00 0.00 +0.434 C ATOM 50 F LIG 1 -8.195 2.323 -1.726 0.00 0.00 -0.164 F ATOM 51 F LIG 1 -7.508 2.359 0.332 0.00 0.00 -0.164 F ATOM 52 F LIG 1 -6.800 0.809 -1.021 0.00 0.00 -0.164 F ENDBRANCH 45 49 ENDBRANCH 41 43 ENDBRANCH 2 39 BRANCH 5 53 ATOM 53 C LIG 1 -2.649 -2.265 -0.479 0.00 0.00 +0.112 C ATOM 54 C LIG 1 -3.521 -2.068 -1.716 0.00 0.00 +0.025 C ENDBRANCH 5 53 TORSDOF 11