REMARK Name = BDB001585 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.776 -0.574 0.202 0.00 0.00 +0.163 C ATOM 2 C LIG 1 -2.536 -1.575 -0.707 0.00 0.00 +0.032 C ATOM 3 C LIG 1 -1.956 -1.617 -2.128 0.00 0.00 +0.009 C ATOM 4 C LIG 1 -0.749 -2.552 -2.250 0.00 0.00 +0.023 C ATOM 5 C LIG 1 0.148 -2.639 -1.012 0.00 0.00 +0.077 C ATOM 6 C LIG 1 1.468 -3.356 -1.343 0.00 0.00 +0.025 C ATOM 7 C LIG 1 2.514 -2.619 -0.513 0.00 0.00 +0.034 C ATOM 8 C LIG 1 2.001 -1.182 -0.506 0.00 0.00 +0.162 C ATOM 9 N LIG 1 0.548 -1.341 -0.505 0.00 0.00 -0.285 N ATOM 10 C LIG 1 -0.254 -0.320 -0.057 0.00 0.00 +0.237 C ATOM 11 O LIG 1 0.259 0.776 0.208 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -2.633 1.484 1.315 0.00 0.00 +0.230 C ATOM 13 N LIG 1 -2.386 0.754 0.169 0.00 0.00 -0.302 N ATOM 14 H LIG 1 -2.339 1.306 -0.683 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -2.518 1.031 2.449 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 -3.032 2.953 1.004 0.00 0.00 +0.137 C BRANCH 16 17 ATOM 17 N LIG 1 -3.858 2.976 -0.234 0.00 0.00 -0.320 NA ATOM 18 H LIG 1 -4.687 2.405 -0.061 0.00 0.00 +0.119 HD ATOM 19 H LIG 1 -4.194 3.927 -0.387 0.00 0.00 +0.119 HD ENDBRANCH 16 17 BRANCH 16 21 ATOM 20 C LIG 1 -2.879 4.045 3.300 0.00 0.00 +0.006 C ATOM 21 C LIG 1 -3.796 3.611 2.161 0.00 0.00 +0.024 C ENDBRANCH 16 21 ENDBRANCH 12 16 ENDBRANCH 1 13 BRANCH 8 22 ATOM 22 C LIG 1 2.484 -0.401 -1.748 0.00 0.00 +0.234 C ATOM 23 N LIG 1 3.738 0.137 -1.751 0.00 0.00 -0.303 N ATOM 24 H LIG 1 3.948 0.663 -2.590 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 1.808 -0.294 -2.773 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 4.704 0.211 -0.665 0.00 0.00 +0.134 C BRANCH 26 27 ATOM 27 C LIG 1 4.401 1.288 0.376 0.00 0.00 -0.023 A ATOM 28 C LIG 1 5.141 1.303 1.573 0.00 0.00 +0.006 A ATOM 29 C LIG 1 4.897 2.263 2.557 0.00 0.00 +0.000 A ATOM 30 C LIG 1 3.903 3.218 2.365 0.00 0.00 +0.000 A ATOM 31 C LIG 1 3.159 3.218 1.189 0.00 0.00 +0.000 A ATOM 32 C LIG 1 3.407 2.264 0.200 0.00 0.00 +0.006 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 6.097 0.333 -1.276 0.00 0.00 -0.023 A ATOM 34 C LIG 1 6.608 1.571 -1.703 0.00 0.00 +0.006 A ATOM 35 C LIG 1 7.873 1.658 -2.288 0.00 0.00 +0.000 A ATOM 36 C LIG 1 8.639 0.508 -2.467 0.00 0.00 +0.000 A ATOM 37 C LIG 1 8.140 -0.729 -2.065 0.00 0.00 +0.000 A ATOM 38 C LIG 1 6.877 -0.819 -1.476 0.00 0.00 +0.006 A ENDBRANCH 26 33 ENDBRANCH 23 26 ENDBRANCH 8 22 BRANCH 2 39 ATOM 39 C LIG 1 -4.069 -1.330 -0.779 0.00 0.00 +0.090 C BRANCH 39 40 ATOM 40 N LIG 1 -4.783 -1.292 0.509 0.00 0.00 -0.302 NA BRANCH 40 41 ATOM 41 C LIG 1 -4.658 -2.510 1.319 0.00 0.00 +0.081 C ATOM 42 C LIG 1 -5.229 -3.787 0.710 0.00 0.00 +0.020 C ENDBRANCH 40 41 BRANCH 40 43 ATOM 43 C LIG 1 -6.169 -0.838 0.315 0.00 0.00 +0.081 C ATOM 44 C LIG 1 -6.880 -0.470 1.614 0.00 0.00 +0.020 C ENDBRANCH 40 43 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 12