REMARK Name = BDB054454 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.109 -2.730 -1.700 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -0.756 -1.435 -2.086 0.00 0.00 +0.049 A ATOM 3 C LIG 1 0.447 -1.186 -2.767 0.00 0.00 -0.040 A ATOM 4 C LIG 1 1.286 -2.264 -3.072 0.00 0.00 +0.004 A ATOM 5 C LIG 1 0.934 -3.560 -2.696 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -0.258 -3.789 -2.011 0.00 0.00 +0.045 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -2.246 -3.084 -1.026 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 -3.111 -2.018 -0.625 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 -4.277 -2.613 0.159 0.00 0.00 +0.100 C BRANCH 9 12 ATOM 10 C LIG 1 -7.309 -1.919 -1.119 0.00 0.00 +0.088 C ATOM 11 C LIG 1 -6.517 -1.326 -0.028 0.00 0.00 +0.126 A ATOM 12 C LIG 1 -5.279 -1.581 0.524 0.00 0.00 +0.086 A ATOM 13 N LIG 1 -5.033 -0.680 1.536 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 -6.115 0.078 1.569 0.00 0.00 +0.228 A ATOM 15 O LIG 1 -7.060 -0.262 0.634 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 -6.426 1.206 2.443 0.00 0.00 +0.037 A ATOM 17 C LIG 1 -5.528 1.560 3.462 0.00 0.00 +0.013 A ATOM 18 C LIG 1 -5.794 2.639 4.310 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -6.965 3.377 4.149 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -7.870 3.038 3.144 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -7.602 1.959 2.296 0.00 0.00 +0.013 A ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 22 ATOM 22 C LIG 1 0.829 0.230 -3.141 0.00 0.00 +0.068 C BRANCH 22 23 ATOM 23 C LIG 1 1.680 0.923 -2.088 0.00 0.00 -0.038 C ATOM 24 C LIG 1 3.166 0.729 -2.316 0.00 0.00 +0.142 C ATOM 25 N LIG 1 3.992 1.295 -1.263 0.00 0.00 -0.263 N ATOM 26 C LIG 1 5.310 0.872 -1.190 0.00 0.00 +0.403 C ATOM 27 O LIG 1 5.769 -0.032 -1.879 0.00 0.00 -0.226 OA ATOM 28 C LIG 1 3.518 2.515 -0.628 0.00 0.00 +0.116 C ATOM 29 C LIG 1 2.121 2.316 -0.059 0.00 0.00 +0.061 C ATOM 30 C LIG 1 1.202 1.647 -1.047 0.00 0.00 +0.039 C BRANCH 30 31 ATOM 31 C LIG 1 -0.244 1.853 -0.806 0.00 0.00 +0.333 C ATOM 32 O LIG 1 -1.121 1.979 -1.639 0.00 0.00 -0.245 OA BRANCH 31 33 ATOM 33 O LIG 1 -0.520 1.902 0.508 0.00 0.00 -0.477 OA ATOM 34 H LIG 1 -1.493 2.013 0.546 0.00 0.00 +0.295 HD ENDBRANCH 31 33 ENDBRANCH 30 31 BRANCH 26 35 ATOM 35 O LIG 1 6.032 1.571 -0.276 0.00 0.00 -0.445 OA BRANCH 35 36 ATOM 36 C LIG 1 7.387 1.147 -0.089 0.00 0.00 +0.269 C BRANCH 36 37 ATOM 37 C LIG 1 7.468 0.245 1.115 0.00 0.00 -0.010 A ATOM 38 C LIG 1 7.402 -1.147 0.963 0.00 0.00 +0.007 A ATOM 39 C LIG 1 7.457 -1.985 2.078 0.00 0.00 +0.000 A ATOM 40 C LIG 1 7.572 -1.439 3.355 0.00 0.00 +0.000 A ATOM 41 C LIG 1 7.627 -0.056 3.518 0.00 0.00 +0.000 A ATOM 42 C LIG 1 7.569 0.783 2.405 0.00 0.00 +0.007 A ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 26 35 ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 12