REMARK Name = BDB062718 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.913 -1.556 0.020 0.00 0.00 -0.293 N ATOM 2 C LIG 1 0.715 -1.496 -0.688 0.00 0.00 +0.247 C ATOM 3 O LIG 1 0.488 -2.175 -1.685 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -0.328 -0.550 -0.186 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -1.468 -0.330 -0.979 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -2.489 0.529 -0.554 0.00 0.00 -0.026 A ATOM 7 C LIG 1 -2.324 1.190 0.674 0.00 0.00 +0.014 A ATOM 8 C LIG 1 -1.198 0.966 1.483 0.00 0.00 -0.010 A ATOM 9 C LIG 1 -0.183 0.094 1.055 0.00 0.00 -0.026 A ATOM 10 C LIG 1 1.021 -0.233 1.901 0.00 0.00 +0.055 C ATOM 11 C LIG 1 2.222 -0.545 1.019 0.00 0.00 +0.113 C ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 -1.140 1.640 2.761 0.00 0.00 +0.032 A ATOM 13 C LIG 1 -1.575 1.222 4.051 0.00 0.00 +0.173 A ATOM 14 N LIG 1 -1.327 2.183 4.967 0.00 0.00 -0.167 NA ATOM 15 N LIG 1 -0.768 3.183 4.263 0.00 0.00 -0.273 N ATOM 16 C LIG 1 -0.379 4.396 4.942 0.00 0.00 +0.172 C ATOM 17 C LIG 1 -0.637 2.910 2.935 0.00 0.00 +0.117 A BRANCH 13 18 ATOM 18 C LIG 1 -2.222 -0.094 4.387 0.00 0.00 +0.437 C ATOM 19 F LIG 1 -3.352 -0.300 3.654 0.00 0.00 -0.164 F ATOM 20 F LIG 1 -2.585 -0.206 5.693 0.00 0.00 -0.164 F ATOM 21 F LIG 1 -1.394 -1.142 4.124 0.00 0.00 -0.164 F ENDBRANCH 13 18 ENDBRANCH 8 12 BRANCH 1 22 ATOM 22 C LIG 1 3.010 -2.357 -0.515 0.00 0.00 +0.143 C BRANCH 22 27 ATOM 23 C LIG 1 6.247 -0.527 -1.382 0.00 0.00 +0.124 A ATOM 24 C LIG 1 5.909 0.049 -2.613 0.00 0.00 +0.091 A ATOM 25 C LIG 1 4.649 -0.159 -3.174 0.00 0.00 +0.124 A ATOM 26 C LIG 1 3.721 -0.948 -2.491 0.00 0.00 +0.051 A ATOM 27 C LIG 1 4.036 -1.527 -1.253 0.00 0.00 -0.023 A ATOM 28 C LIG 1 5.310 -1.310 -0.705 0.00 0.00 +0.051 A BRANCH 23 30 ATOM 29 C LIG 1 7.952 -0.882 0.240 0.00 0.00 +0.277 C ATOM 30 O LIG 1 7.514 -0.241 -0.951 0.00 0.00 -0.495 OA ENDBRANCH 23 30 BRANCH 25 31 ATOM 31 O LIG 1 4.205 0.346 -4.365 0.00 0.00 -0.495 OA ATOM 32 C LIG 1 5.121 1.140 -5.107 0.00 0.00 +0.277 C ENDBRANCH 25 31 ENDBRANCH 22 27 ENDBRANCH 1 22 BRANCH 6 33 ATOM 33 C LIG 1 -3.717 0.825 -1.388 0.00 0.00 +0.158 C BRANCH 33 34 ATOM 34 N LIG 1 -4.246 -0.323 -2.112 0.00 0.00 -0.330 N ATOM 35 C LIG 1 -5.204 -1.240 -1.723 0.00 0.00 +0.112 A ATOM 36 N LIG 1 -5.433 -2.095 -2.707 0.00 0.00 -0.240 NA ATOM 37 C LIG 1 -4.634 -1.721 -3.748 0.00 0.00 +0.130 A ATOM 38 C LIG 1 -3.909 -0.608 -3.415 0.00 0.00 +0.107 A BRANCH 35 39 ATOM 39 C LIG 1 -5.952 -1.306 -0.417 0.00 0.00 +0.049 C ATOM 40 C LIG 1 -5.061 -1.325 0.819 0.00 0.00 +0.015 C ATOM 41 C LIG 1 -7.037 -0.235 -0.324 0.00 0.00 +0.015 C ENDBRANCH 35 39 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 9