REMARK Name = BDB028112 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.984 0.300 -1.879 0.00 0.00 +0.046 C ATOM 2 C LIG 1 3.213 0.960 -0.769 0.00 0.00 -0.017 A ATOM 3 C LIG 1 2.837 2.319 -0.872 0.00 0.00 +0.116 A ATOM 4 N LIG 1 3.060 3.218 -1.884 0.00 0.00 -0.129 NA ATOM 5 N LIG 1 2.496 4.369 -1.551 0.00 0.00 -0.065 NA ATOM 6 N LIG 1 1.904 4.199 -0.354 0.00 0.00 -0.244 N ATOM 7 C LIG 1 1.083 5.266 0.180 0.00 0.00 +0.146 C ATOM 8 C LIG 1 -0.430 5.018 0.083 0.00 0.00 +0.023 C ATOM 9 C LIG 1 -0.905 4.644 -1.329 0.00 0.00 +0.002 C ATOM 10 C LIG 1 -2.381 4.221 -1.357 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -2.789 3.489 -2.646 0.00 0.00 +0.005 C ATOM 12 C LIG 1 -2.073 2.159 -2.945 0.00 0.00 +0.036 C ATOM 13 C LIG 1 -2.585 0.940 -2.199 0.00 0.00 -0.038 A ATOM 14 C LIG 1 -2.261 0.643 -0.849 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -1.431 1.263 0.122 0.00 0.00 +0.028 A ATOM 16 C LIG 1 -1.544 0.576 1.304 0.00 0.00 +0.086 A ATOM 17 N LIG 1 -2.383 -0.479 1.083 0.00 0.00 -0.349 N ATOM 18 C LIG 1 -2.897 -1.323 2.138 0.00 0.00 +0.149 C ATOM 19 C LIG 1 -2.727 -0.536 -0.254 0.00 0.00 +0.061 A ATOM 20 C LIG 1 -3.370 -1.520 -1.022 0.00 0.00 +0.061 A ATOM 21 C LIG 1 -3.467 -2.909 -0.539 0.00 0.00 +0.249 C ATOM 22 N LIG 1 -2.353 -3.728 -0.735 0.00 0.00 -0.293 N ATOM 23 C LIG 1 -1.054 -3.260 -1.225 0.00 0.00 +0.143 C ATOM 24 C LIG 1 -0.069 -3.139 -0.084 0.00 0.00 -0.027 A ATOM 25 C LIG 1 -0.226 -3.919 1.077 0.00 0.00 -0.041 A ATOM 26 C LIG 1 0.694 -3.771 2.120 0.00 0.00 +0.004 A ATOM 27 C LIG 1 1.776 -2.888 2.005 0.00 0.00 +0.004 A ATOM 28 C LIG 1 1.978 -2.136 0.838 0.00 0.00 -0.039 A ATOM 29 C LIG 1 3.196 -1.228 0.608 0.00 0.00 +0.060 C ATOM 30 C LIG 1 -1.413 -4.851 1.242 0.00 0.00 +0.054 C ATOM 31 C LIG 1 1.034 -2.274 -0.198 0.00 0.00 +0.009 A ATOM 32 C LIG 1 -2.269 -4.996 -0.026 0.00 0.00 +0.113 C ATOM 33 O LIG 1 -4.498 -3.265 0.023 0.00 0.00 -0.270 OA ATOM 34 C LIG 1 -3.730 -1.225 -2.338 0.00 0.00 +0.015 A ATOM 35 C LIG 1 -3.371 -0.002 -2.903 0.00 0.00 +0.005 A ATOM 36 C LIG 1 2.127 2.942 0.148 0.00 0.00 +0.089 A ATOM 37 C LIG 1 1.771 2.287 1.327 0.00 0.00 +0.030 A ATOM 38 C LIG 1 2.128 0.935 1.429 0.00 0.00 +0.007 A ATOM 39 C LIG 1 2.825 0.254 0.407 0.00 0.00 -0.034 A ENDROOT BRANCH 29 40 ATOM 40 C LIG 1 4.326 -1.309 1.652 0.00 0.00 +0.133 C BRANCH 40 41 ATOM 41 C LIG 1 5.043 -2.627 1.577 0.00 0.00 +0.306 C ATOM 42 O LIG 1 5.445 -3.184 0.569 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 5.260 -3.169 2.791 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 5.746 -3.998 2.595 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 29 40 TORSDOF 3