REMARK Name = BDB020243 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.679 -0.563 0.402 0.00 0.00 +0.408 C ATOM 2 N LIG 1 2.526 -0.061 0.988 0.00 0.00 -0.263 N ATOM 3 C LIG 1 2.126 1.313 0.641 0.00 0.00 +0.143 C ATOM 4 C LIG 1 0.878 1.750 1.416 0.00 0.00 +0.179 C ATOM 5 N LIG 1 -0.146 0.686 1.401 0.00 0.00 -0.286 N ATOM 6 C LIG 1 -0.893 0.510 0.234 0.00 0.00 +0.233 C ATOM 7 O LIG 1 -0.586 1.058 -0.832 0.00 0.00 -0.274 OA ATOM 8 C LIG 1 0.303 -0.533 2.093 0.00 0.00 +0.127 C ATOM 9 C LIG 1 1.846 -0.699 2.123 0.00 0.00 +0.130 C ATOM 10 O LIG 1 4.298 0.047 -0.466 0.00 0.00 -0.226 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 0.392 3.181 1.101 0.00 0.00 +0.235 C ATOM 12 N LIG 1 0.210 3.472 -0.227 0.00 0.00 -0.309 N ATOM 13 H LIG 1 0.071 2.678 -0.852 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 0.154 3.985 2.001 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 -0.280 4.753 -0.682 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 0.863 5.528 -1.265 0.00 0.00 +0.007 A ATOM 17 S LIG 1 1.116 7.157 -0.790 0.00 0.00 -0.100 S ATOM 18 C LIG 1 2.480 7.313 -1.811 0.00 0.00 +0.045 A ATOM 19 C LIG 1 2.737 6.156 -2.511 0.00 0.00 +0.008 A ATOM 20 C LIG 1 1.803 5.127 -2.197 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 4 11 BRANCH 1 21 ATOM 21 O LIG 1 4.052 -1.793 0.937 0.00 0.00 -0.408 OA BRANCH 21 23 ATOM 22 C LIG 1 5.093 -3.026 -0.883 0.00 0.00 +0.162 A ATOM 23 C LIG 1 5.192 -2.338 0.335 0.00 0.00 +0.175 A ATOM 24 C LIG 1 6.403 -2.220 1.017 0.00 0.00 +0.050 A ATOM 25 C LIG 1 7.552 -2.776 0.460 0.00 0.00 +0.004 A ATOM 26 C LIG 1 7.478 -3.453 -0.758 0.00 0.00 +0.004 A ATOM 27 C LIG 1 6.253 -3.582 -1.426 0.00 0.00 +0.049 A BRANCH 22 29 ATOM 28 C LIG 1 3.780 -3.542 -2.793 0.00 0.00 +0.277 C ATOM 29 O LIG 1 3.844 -3.113 -1.440 0.00 0.00 -0.491 OA ENDBRANCH 22 29 ENDBRANCH 21 23 ENDBRANCH 1 21 BRANCH 6 30 ATOM 30 C LIG 1 -2.215 -0.311 0.355 0.00 0.00 +0.141 C BRANCH 30 31 ATOM 31 N LIG 1 -2.612 -0.740 -1.008 0.00 0.00 -0.303 NA ATOM 32 H LIG 1 -2.003 -0.271 -1.684 0.00 0.00 +0.123 HD BRANCH 31 33 ATOM 33 C LIG 1 -2.606 -2.190 -1.217 0.00 0.00 +0.054 C ATOM 34 C LIG 1 -1.218 -2.841 -1.105 0.00 0.00 +0.019 C ATOM 35 C LIG 1 -0.228 -2.364 -2.166 0.00 0.00 +0.002 C ATOM 36 C LIG 1 -0.883 -2.006 -3.500 0.00 0.00 +0.000 C ATOM 37 C LIG 1 -2.188 -2.755 -3.713 0.00 0.00 +0.002 C ATOM 38 C LIG 1 -3.216 -2.502 -2.602 0.00 0.00 +0.019 C ENDBRANCH 31 33 ENDBRANCH 30 31 BRANCH 30 39 ATOM 39 C LIG 1 -3.332 0.609 0.896 0.00 0.00 +0.031 C BRANCH 39 40 ATOM 40 C LIG 1 -3.353 0.747 2.442 0.00 0.00 -0.009 C ATOM 41 C LIG 1 -3.846 -0.532 3.151 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -5.347 -0.778 2.974 0.00 0.00 +0.000 C ATOM 43 C LIG 1 -6.177 0.437 3.381 0.00 0.00 +0.000 C ATOM 44 C LIG 1 -5.712 1.711 2.678 0.00 0.00 +0.000 C ATOM 45 C LIG 1 -4.215 1.948 2.877 0.00 0.00 +0.003 C ENDBRANCH 39 40 ENDBRANCH 30 39 ENDBRANCH 6 30 TORSDOF 11