REMARK Name = BDB040003 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.277 -1.798 -0.028 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.416 -0.958 -0.743 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.653 -0.091 -1.565 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 0.949 -1.273 -0.302 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.144 -0.725 -0.727 0.00 0.00 +0.018 A ATOM 6 C LIG 1 3.330 -1.196 -0.145 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.268 -2.201 0.850 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.040 -2.746 1.276 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.882 -2.259 0.676 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.546 -2.625 0.922 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -4.766 -1.162 -1.275 0.00 0.00 -0.006 A ATOM 12 C LIG 1 -3.361 -1.175 -1.178 0.00 0.00 +0.030 A ATOM 13 C LIG 1 -2.692 -1.849 -0.146 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -3.466 -2.572 0.771 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -4.861 -2.582 0.683 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -5.507 -1.874 -0.327 0.00 0.00 +0.007 A BRANCH 11 17 ATOM 17 C LIG 1 -5.489 -0.380 -2.374 0.00 0.00 +0.172 C ATOM 18 F LIG 1 -6.853 -0.452 -2.227 0.00 0.00 -0.234 F ATOM 19 C LIG 1 -5.200 -1.030 -3.734 0.00 0.00 +0.056 C BRANCH 17 20 ATOM 20 C LIG 1 -5.073 1.115 -2.408 0.00 0.00 +0.274 C ATOM 21 F LIG 1 -5.709 1.743 -3.444 0.00 0.00 -0.233 F BRANCH 20 24 ATOM 22 C LIG 1 -3.020 2.743 -0.721 0.00 0.00 +0.151 C ATOM 23 N LIG 1 -4.410 2.542 -0.409 0.00 0.00 -0.318 N ATOM 24 C LIG 1 -5.346 1.839 -1.127 0.00 0.00 +0.171 A ATOM 25 N LIG 1 -6.499 1.921 -0.489 0.00 0.00 -0.132 NA ATOM 26 N LIG 1 -6.312 2.662 0.653 0.00 0.00 -0.138 NA ATOM 27 C LIG 1 -5.054 3.029 0.686 0.00 0.00 +0.224 A ENDBRANCH 20 24 ENDBRANCH 17 20 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 28 ATOM 28 C LIG 1 1.973 -3.812 2.337 0.00 0.00 +0.418 C ATOM 29 F LIG 1 1.427 -4.967 1.869 0.00 0.00 -0.166 F ATOM 30 F LIG 1 3.184 -4.148 2.856 0.00 0.00 -0.166 F ATOM 31 F LIG 1 1.199 -3.437 3.392 0.00 0.00 -0.166 F ENDBRANCH 8 28 BRANCH 6 32 ATOM 32 C LIG 1 4.664 -0.618 -0.574 0.00 0.00 +0.119 C BRANCH 32 33 ATOM 33 N LIG 1 4.797 0.795 -0.224 0.00 0.00 -0.298 NA ATOM 34 C LIG 1 4.897 1.025 1.227 0.00 0.00 +0.091 C ATOM 35 C LIG 1 5.571 2.377 1.291 0.00 0.00 -0.015 C ATOM 36 C LIG 1 6.321 2.796 2.538 0.00 0.00 +0.009 C ATOM 37 C LIG 1 5.027 3.469 2.187 0.00 0.00 +0.009 C ATOM 38 C LIG 1 6.102 2.722 -0.070 0.00 0.00 +0.023 C ATOM 39 C LIG 1 6.002 1.395 -0.810 0.00 0.00 +0.085 C ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 7