REMARK Name = BDB041892 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.974 -0.262 -0.618 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.861 -0.845 0.495 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -3.897 0.140 1.103 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -4.870 -0.331 1.711 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -3.620 1.523 1.106 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.459 1.958 0.441 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -1.889 3.233 0.346 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -0.567 3.132 0.021 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -0.464 1.917 -0.516 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -1.608 1.137 -0.275 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.450 -1.951 -0.034 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.268 -1.230 0.195 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.685 -1.048 -0.827 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -0.434 -1.623 -2.083 0.00 0.00 +0.004 A ATOM 15 C LIG 1 0.739 -2.339 -2.319 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.679 -2.496 -1.303 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.491 -2.087 1.047 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 4.676 -1.196 0.352 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.455 -1.017 0.952 0.00 0.00 -0.307 N ATOM 20 H LIG 1 3.154 -0.083 1.190 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 5.122 -2.281 0.000 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 4.876 1.129 -0.340 0.00 0.00 +0.019 C ATOM 23 C LIG 1 5.479 0.058 0.209 0.00 0.00 +0.024 C BRANCH 23 24 ATOM 24 C LIG 1 6.951 -0.066 0.608 0.00 0.00 +0.088 C ATOM 25 C LIG 1 7.054 -0.489 2.089 0.00 0.00 +0.029 C BRANCH 24 26 ATOM 26 N LIG 1 7.710 1.169 0.279 0.00 0.00 -0.291 NA ATOM 27 C LIG 1 7.838 2.142 1.357 0.00 0.00 +0.106 C BRANCH 26 28 ATOM 28 C LIG 1 8.999 1.028 -0.431 0.00 0.00 +0.108 C ATOM 29 C LIG 1 8.861 0.271 -1.757 0.00 0.00 +0.181 C ATOM 30 O LIG 1 9.790 -0.752 -1.315 0.00 0.00 -0.377 OA ATOM 31 C LIG 1 9.889 -0.139 -0.004 0.00 0.00 +0.181 C ENDBRANCH 26 28 ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 32 ATOM 32 C LIG 1 -2.477 4.524 0.375 0.00 0.00 +0.067 A ATOM 33 C LIG 1 -3.789 4.720 -0.064 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -4.343 6.002 -0.060 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -3.582 7.092 0.359 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -2.258 6.907 0.757 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -1.699 5.628 0.753 0.00 0.00 +0.028 A ENDBRANCH 7 32 BRANCH 2 38 ATOM 38 N LIG 1 -3.521 -2.119 0.172 0.00 0.00 -0.298 N ATOM 39 H LIG 1 -3.765 -2.690 0.970 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -4.384 -2.227 -0.908 0.00 0.00 +0.265 C ATOM 41 O LIG 1 -4.516 -1.318 -1.724 0.00 0.00 -0.268 OA BRANCH 40 42 ATOM 42 C LIG 1 -5.135 -3.498 -0.980 0.00 0.00 +0.147 A ATOM 43 N LIG 1 -6.174 -3.653 -1.823 0.00 0.00 -0.166 NA ATOM 44 N LIG 1 -6.605 -4.906 -1.613 0.00 0.00 -0.268 N ATOM 45 C LIG 1 -5.878 -5.582 -0.682 0.00 0.00 +0.109 A ATOM 46 C LIG 1 -4.915 -4.702 -0.249 0.00 0.00 +0.054 A BRANCH 44 47 ATOM 47 C LIG 1 -7.729 -5.408 -2.379 0.00 0.00 +0.177 C BRANCH 47 48 ATOM 48 C LIG 1 -9.043 -5.073 -1.709 0.00 0.00 +0.236 C ATOM 49 F LIG 1 -9.224 -5.901 -0.641 0.00 0.00 -0.247 F ENDBRANCH 47 48 ENDBRANCH 44 47 ENDBRANCH 40 42 ENDBRANCH 2 38 BRANCH 5 50 ATOM 50 C LIG 1 -4.411 2.331 2.040 0.00 0.00 +0.112 C ATOM 51 C LIG 1 -5.867 2.515 1.625 0.00 0.00 +0.025 C ENDBRANCH 5 50 TORSDOF 13