REMARK Name = BDB011405 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.897 -0.533 0.749 0.00 0.00 +0.054 A ATOM 2 N LIG 1 1.036 0.089 -0.167 0.00 0.00 -0.339 N ATOM 3 C LIG 1 -0.226 -0.340 0.131 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.608 -0.135 -0.375 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.343 -1.104 0.504 0.00 0.00 -0.237 N ATOM 6 C LIG 1 -1.486 -1.786 1.399 0.00 0.00 +0.255 C ATOM 7 O LIG 1 -1.726 -2.672 2.201 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.174 -1.258 1.141 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.148 -1.383 1.558 0.00 0.00 +0.041 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 4.265 -0.922 -0.153 0.00 0.00 +0.145 A ATOM 11 C LIG 1 3.304 -0.278 0.745 0.00 0.00 +0.047 A ATOM 12 C LIG 1 3.747 0.587 1.674 0.00 0.00 +0.084 A ATOM 13 C LIG 1 5.188 0.919 1.795 0.00 0.00 +0.252 A ATOM 14 O LIG 1 5.543 1.733 2.643 0.00 0.00 -0.268 OA ATOM 15 N LIG 1 6.039 0.266 0.911 0.00 0.00 -0.315 N ATOM 16 C LIG 1 7.468 0.530 0.975 0.00 0.00 +0.152 C ATOM 17 C LIG 1 5.573 -0.632 -0.035 0.00 0.00 +0.135 A BRANCH 10 19 ATOM 18 C LIG 1 4.555 -2.506 -1.930 0.00 0.00 +0.277 C ATOM 19 O LIG 1 3.692 -1.783 -1.062 0.00 0.00 -0.493 OA ENDBRANCH 10 19 ENDBRANCH 1 11 BRANCH 5 20 ATOM 20 C LIG 1 -3.681 -1.472 0.319 0.00 0.00 +0.163 A ATOM 21 N LIG 1 -4.543 -2.066 1.225 0.00 0.00 -0.250 N ATOM 22 C LIG 1 -4.399 -2.238 2.654 0.00 0.00 +0.174 C ATOM 23 N LIG 1 -5.767 -2.345 0.703 0.00 0.00 -0.172 NA ATOM 24 C LIG 1 -5.719 -1.855 -0.539 0.00 0.00 +0.097 A ATOM 25 C LIG 1 -6.892 -1.951 -1.435 0.00 0.00 +0.070 C ATOM 26 C LIG 1 -4.465 -1.294 -0.799 0.00 0.00 +0.186 A ATOM 27 F LIG 1 -4.081 -0.745 -1.956 0.00 0.00 -0.200 F ENDBRANCH 5 20 BRANCH 4 28 ATOM 28 C LIG 1 -2.136 1.278 -0.192 0.00 0.00 -0.021 A ATOM 29 C LIG 1 -2.096 1.927 1.057 0.00 0.00 +0.007 A ATOM 30 C LIG 1 -2.596 3.223 1.207 0.00 0.00 +0.020 A ATOM 31 C LIG 1 -3.146 3.883 0.112 0.00 0.00 +0.041 A ATOM 32 CL LIG 1 -3.760 5.480 0.295 0.00 0.00 -0.084 Cl ATOM 33 C LIG 1 -3.205 3.258 -1.130 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -2.704 1.962 -1.281 0.00 0.00 +0.007 A ENDBRANCH 4 28 BRANCH 2 35 ATOM 35 C LIG 1 1.444 1.003 -1.237 0.00 0.00 +0.081 C ATOM 36 C LIG 1 1.253 2.467 -0.846 0.00 0.00 +0.030 C ATOM 37 C LIG 1 0.811 0.685 -2.592 0.00 0.00 +0.030 C ENDBRANCH 2 35 TORSDOF 5