REMARK Name = BDB010087 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.652 -1.568 -0.726 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -0.507 -1.092 -0.105 0.00 0.00 -0.315 N ATOM 3 C LIG 1 0.579 -1.632 -0.758 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.019 -2.371 -1.786 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.727 -3.050 -2.704 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 2.052 -2.923 -2.507 0.00 0.00 +0.242 A ATOM 7 N LIG 1 2.688 -2.235 -1.534 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 1.961 -1.557 -0.632 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -1.339 -2.335 -1.753 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -5.564 -2.312 2.306 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -4.910 -1.575 1.174 0.00 0.00 -0.050 A ATOM 12 C LIG 1 -3.612 -1.905 0.763 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -3.015 -1.243 -0.319 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -3.740 -0.272 -1.019 0.00 0.00 +0.011 A ATOM 15 C LIG 1 -5.038 0.054 -0.624 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -5.619 -0.594 0.469 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 2.904 -3.675 -3.492 0.00 0.00 +0.375 C ATOM 18 O LIG 1 4.122 -3.734 -3.477 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 2.136 -4.311 -4.420 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 1.180 -4.137 -4.249 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 2.586 -0.842 0.388 0.00 0.00 -0.316 N ATOM 22 H LIG 1 2.452 -1.355 1.257 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 4.041 -0.564 0.178 0.00 0.00 +0.179 C BRANCH 23 24 ATOM 24 C LIG 1 4.328 0.531 -0.892 0.00 0.00 +0.408 C ATOM 25 F LIG 1 5.660 0.734 -1.042 0.00 0.00 -0.169 F ATOM 26 F LIG 1 3.773 1.723 -0.555 0.00 0.00 -0.169 F ATOM 27 F LIG 1 3.844 0.212 -2.115 0.00 0.00 -0.169 F ENDBRANCH 23 24 BRANCH 23 28 ATOM 28 C LIG 1 4.606 -0.265 1.565 0.00 0.00 +0.018 C ATOM 29 C LIG 1 5.444 0.944 1.923 0.00 0.00 +0.006 C ATOM 30 C LIG 1 4.029 0.845 2.420 0.00 0.00 +0.006 C ENDBRANCH 23 28 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 31 ATOM 31 C LIG 1 -0.484 -0.181 1.032 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 C LIG 1 -0.724 1.253 0.626 0.00 0.00 -0.028 A ATOM 33 C LIG 1 -1.878 1.925 1.055 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -2.112 3.250 0.680 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -1.198 3.935 -0.132 0.00 0.00 +0.055 A ATOM 36 C LIG 1 -0.034 3.271 -0.544 0.00 0.00 +0.013 A ATOM 37 C LIG 1 0.200 1.946 -0.169 0.00 0.00 +0.006 A BRANCH 35 38 ATOM 38 C LIG 1 -1.439 5.366 -0.545 0.00 0.00 +0.417 C ATOM 39 F LIG 1 -0.609 6.237 0.089 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -1.247 5.567 -1.878 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -2.704 5.800 -0.284 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 10