REMARK Name = BDB022587 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.389 -0.061 -0.352 0.00 0.00 +0.055 A ATOM 2 C LIG 1 0.080 1.321 -0.399 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -1.266 1.706 -0.407 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.280 0.745 -0.366 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -1.979 -0.626 -0.325 0.00 0.00 -0.013 A ATOM 6 C LIG 1 -0.630 -1.016 -0.321 0.00 0.00 +0.033 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 1.142 2.254 -0.463 0.00 0.00 -0.326 N ATOM 8 C LIG 1 1.512 2.582 -1.866 0.00 0.00 +0.120 C ATOM 9 C LIG 1 2.023 4.039 -2.021 0.00 0.00 +0.103 C ATOM 10 N LIG 1 2.944 4.439 -0.944 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 3.430 5.803 -1.130 0.00 0.00 +0.105 C ATOM 12 C LIG 1 2.330 4.254 0.392 0.00 0.00 +0.103 C ATOM 13 C LIG 1 1.019 3.427 0.418 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 C LIG 1 -3.056 -1.624 -0.278 0.00 0.00 +0.018 A ATOM 15 C LIG 1 -3.243 -2.553 -1.309 0.00 0.00 +0.131 A ATOM 16 F LIG 1 -2.436 -2.546 -2.382 0.00 0.00 -0.205 F ATOM 17 C LIG 1 -4.268 -3.495 -1.263 0.00 0.00 +0.039 A ATOM 18 C LIG 1 -5.140 -3.521 -0.174 0.00 0.00 +0.008 A ATOM 19 C LIG 1 -4.993 -2.603 0.876 0.00 0.00 -0.033 A ATOM 20 C LIG 1 -3.942 -1.669 0.815 0.00 0.00 +0.016 A BRANCH 19 21 ATOM 21 C LIG 1 -5.931 -2.629 2.067 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 -7.118 -1.776 1.993 0.00 0.00 -0.294 NA ATOM 23 C LIG 1 -8.092 -2.122 0.947 0.00 0.00 +0.113 C ATOM 24 C LIG 1 -8.199 -1.051 -0.151 0.00 0.00 +0.175 C ATOM 25 O LIG 1 -8.571 0.239 0.357 0.00 0.00 -0.377 OA ATOM 26 C LIG 1 -8.108 0.476 1.695 0.00 0.00 +0.175 C ATOM 27 C LIG 1 -6.848 -0.331 2.044 0.00 0.00 +0.113 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 5 14 BRANCH 1 29 ATOM 28 C LIG 1 2.366 -1.606 -0.236 0.00 0.00 +0.250 C ATOM 29 N LIG 1 1.764 -0.373 -0.300 0.00 0.00 -0.280 N ATOM 30 H LIG 1 2.341 0.465 -0.316 0.00 0.00 +0.155 HD ATOM 31 O LIG 1 1.826 -2.704 -0.284 0.00 0.00 -0.270 OA BRANCH 28 35 ATOM 32 C LIG 1 6.598 -1.593 -0.214 0.00 0.00 +0.125 A ATOM 33 N LIG 1 5.918 -2.334 -1.102 0.00 0.00 -0.239 NA ATOM 34 C LIG 1 4.565 -2.312 -1.045 0.00 0.00 +0.126 A ATOM 35 C LIG 1 3.841 -1.555 -0.136 0.00 0.00 +0.058 A ATOM 36 C LIG 1 4.546 -0.809 0.819 0.00 0.00 -0.034 A ATOM 37 C LIG 1 3.870 -0.002 1.890 0.00 0.00 +0.044 C ATOM 38 C LIG 1 5.949 -0.825 0.754 0.00 0.00 +0.048 A BRANCH 32 41 ATOM 39 C LIG 1 10.274 -2.014 -0.824 0.00 0.00 +0.109 C ATOM 40 C LIG 1 8.810 -2.233 -1.117 0.00 0.00 +0.215 C ATOM 41 N LIG 1 7.999 -1.568 -0.218 0.00 0.00 -0.271 N ATOM 42 H LIG 1 8.446 -1.006 0.490 0.00 0.00 +0.156 HD ATOM 43 O LIG 1 8.469 -2.910 -2.080 0.00 0.00 -0.276 OA ENDBRANCH 32 41 ENDBRANCH 28 35 ENDBRANCH 1 29 TORSDOF 7