REMARK Name = BDB039187 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.620 -1.445 -0.726 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.740 -0.735 0.071 0.00 0.00 -0.263 N ATOM 3 C LIG 1 4.315 -0.957 -0.147 0.00 0.00 +0.148 C ATOM 4 C LIG 1 3.408 0.024 0.553 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.915 1.034 1.400 0.00 0.00 -0.039 A ATOM 6 C LIG 1 3.050 1.942 2.022 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.665 1.865 1.853 0.00 0.00 +0.028 A ATOM 8 C LIG 1 1.165 0.850 1.029 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.111 0.472 0.641 0.00 0.00 -0.322 N ATOM 10 C LIG 1 0.019 -0.615 -0.217 0.00 0.00 +0.114 A ATOM 11 N LIG 1 1.288 -0.942 -0.355 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 5.405 1.173 1.588 0.00 0.00 +0.054 C ATOM 13 C LIG 1 2.009 -0.051 0.391 0.00 0.00 +0.094 A ATOM 14 C LIG 1 6.128 -0.149 1.348 0.00 0.00 +0.116 C ATOM 15 O LIG 1 6.280 -2.124 -1.688 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.074 -1.360 -0.945 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -1.768 -0.506 -2.007 0.00 0.00 +0.012 C ATOM 18 C LIG 1 -2.784 -1.298 -2.840 0.00 0.00 +0.018 C ATOM 19 C LIG 1 -3.538 -2.410 -2.061 0.00 0.00 +0.065 C ATOM 20 C LIG 1 -5.003 -2.449 -2.529 0.00 0.00 +0.023 C ATOM 21 C LIG 1 -3.482 -2.128 -0.545 0.00 0.00 +0.018 C ATOM 22 C LIG 1 -2.049 -2.083 -0.004 0.00 0.00 +0.012 C BRANCH 19 23 ATOM 23 C LIG 1 -2.947 -3.788 -2.377 0.00 0.00 +0.311 C ATOM 24 O LIG 1 -2.192 -4.072 -3.292 0.00 0.00 -0.250 OA BRANCH 23 25 ATOM 25 O LIG 1 -3.373 -4.758 -1.544 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -2.927 -5.564 -1.880 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 10 16 BRANCH 1 28 ATOM 27 C LIG 1 8.853 -2.019 -1.136 0.00 0.00 +0.282 C ATOM 28 O LIG 1 7.916 -1.308 -0.329 0.00 0.00 -0.454 OA ENDBRANCH 1 28 BRANCH 9 29 ATOM 29 C LIG 1 -1.366 1.104 1.074 0.00 0.00 +0.119 C BRANCH 29 30 ATOM 30 C LIG 1 -1.465 2.574 0.618 0.00 0.00 +0.062 C BRANCH 30 31 ATOM 31 C LIG 1 -2.883 3.102 0.644 0.00 0.00 -0.045 A ATOM 32 C LIG 1 -3.380 3.746 1.784 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -4.695 4.212 1.819 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -5.526 4.039 0.714 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -5.041 3.405 -0.428 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -3.726 2.939 -0.464 0.00 0.00 +0.004 A ENDBRANCH 30 31 ENDBRANCH 29 30 BRANCH 29 37 ATOM 37 C LIG 1 -1.645 0.859 2.573 0.00 0.00 +0.181 C BRANCH 37 38 ATOM 38 O LIG 1 -1.068 1.843 3.423 0.00 0.00 -0.393 OA ATOM 39 H LIG 1 -1.200 1.541 4.339 0.00 0.00 +0.209 HD ENDBRANCH 37 38 ENDBRANCH 29 37 ENDBRANCH 9 29 TORSDOF 9