REMARK Name = BDB042942 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.384 -0.585 -1.356 0.00 0.00 +0.280 A ATOM 2 C LIG 1 1.437 0.315 -0.842 0.00 0.00 +0.187 A ATOM 3 N LIG 1 1.413 1.596 -1.273 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 2.312 1.914 -2.219 0.00 0.00 +0.247 A ATOM 5 N LIG 1 3.201 1.072 -2.774 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 3.231 -0.208 -2.340 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 0.437 -0.102 0.058 0.00 0.00 -0.310 N ATOM 8 C LIG 1 -0.726 -0.673 -0.660 0.00 0.00 +0.116 C ATOM 9 C LIG 1 -1.952 -0.080 0.031 0.00 0.00 +0.013 C ATOM 10 C LIG 1 -2.747 0.965 -0.808 0.00 0.00 +0.094 C ATOM 11 N LIG 1 -3.978 0.391 -0.225 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 -3.277 -0.888 -0.003 0.00 0.00 +0.094 C ATOM 13 C LIG 1 -1.438 0.427 1.377 0.00 0.00 +0.030 C ATOM 14 C LIG 1 -0.045 0.923 0.996 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 -5.119 0.389 -1.167 0.00 0.00 +0.061 C BRANCH 15 16 ATOM 16 C LIG 1 -6.460 0.274 -0.370 0.00 0.00 +0.000 C ATOM 17 C LIG 1 -6.584 1.371 0.698 0.00 0.00 +0.009 C ATOM 18 C LIG 1 -6.696 -1.096 0.272 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 -5.039 -0.595 -2.367 0.00 0.00 +0.047 C BRANCH 19 20 ATOM 20 C LIG 1 -6.134 -0.402 -3.413 0.00 0.00 +0.157 C BRANCH 20 21 ATOM 21 O LIG 1 -6.119 0.923 -3.924 0.00 0.00 -0.395 OA ATOM 22 H LIG 1 -5.286 1.042 -4.411 0.00 0.00 +0.209 HD ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 23 ATOM 23 O LIG 1 2.465 -1.914 -1.004 0.00 0.00 -0.434 OA BRANCH 23 25 ATOM 24 C LIG 1 3.578 -1.730 1.194 0.00 0.00 +0.082 A ATOM 25 C LIG 1 2.579 -2.216 0.336 0.00 0.00 +0.143 A ATOM 26 C LIG 1 1.655 -3.154 0.819 0.00 0.00 +0.050 A ATOM 27 C LIG 1 1.693 -3.564 2.152 0.00 0.00 +0.042 A ATOM 28 C LIG 1 2.679 -3.064 2.993 0.00 0.00 +0.124 A ATOM 29 F LIG 1 2.723 -3.466 4.268 0.00 0.00 -0.205 F ATOM 30 C LIG 1 3.633 -2.170 2.525 0.00 0.00 +0.055 A BRANCH 24 32 ATOM 31 N LIG 1 4.943 0.349 1.293 0.00 0.00 -0.295 N ATOM 32 C LIG 1 4.699 -0.902 0.709 0.00 0.00 +0.250 C ATOM 33 O LIG 1 5.413 -1.417 -0.147 0.00 0.00 -0.270 OA BRANCH 31 34 ATOM 34 C LIG 1 6.204 1.052 0.969 0.00 0.00 +0.070 C ATOM 35 C LIG 1 7.447 0.239 1.342 0.00 0.00 +0.028 C ATOM 36 C LIG 1 6.253 1.522 -0.485 0.00 0.00 +0.028 C ENDBRANCH 31 34 BRANCH 31 38 ATOM 37 C LIG 1 3.553 2.388 1.742 0.00 0.00 +0.024 C ATOM 38 C LIG 1 4.023 1.022 2.223 0.00 0.00 +0.105 C ENDBRANCH 31 38 ENDBRANCH 24 32 ENDBRANCH 23 25 ENDBRANCH 1 23 TORSDOF 11