REMARK Name = BDB027399 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.724 -0.394 -0.581 0.00 0.00 -0.003 A ATOM 2 C LIG 1 -0.969 -1.076 0.388 0.00 0.00 +0.053 A ATOM 3 C LIG 1 -1.441 -2.337 0.763 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -2.554 -2.936 0.276 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -3.276 -2.267 -0.649 0.00 0.00 +0.071 A ATOM 6 C LIG 1 -2.881 -1.008 -1.101 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -4.482 -2.966 -1.144 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -5.628 -2.271 -1.571 0.00 0.00 +0.051 A ATOM 9 C LIG 1 -6.750 -2.959 -2.033 0.00 0.00 +0.159 A ATOM 10 F LIG 1 -7.823 -2.264 -2.433 0.00 0.00 -0.202 F ATOM 11 C LIG 1 -6.761 -4.346 -2.076 0.00 0.00 +0.158 A ATOM 12 F LIG 1 -7.842 -5.001 -2.521 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -5.653 -5.064 -1.655 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -4.525 -4.377 -1.191 0.00 0.00 +0.013 A ENDBRANCH 5 7 BRANCH 2 15 ATOM 15 N LIG 1 0.192 -0.494 0.924 0.00 0.00 -0.326 N ATOM 16 C LIG 1 1.415 -0.866 0.155 0.00 0.00 +0.133 C ATOM 17 C LIG 1 2.746 -0.487 0.901 0.00 0.00 +0.075 C ATOM 18 C LIG 1 2.476 0.689 1.865 0.00 0.00 +0.031 C ATOM 19 C LIG 1 1.365 0.390 2.882 0.00 0.00 +0.021 C ATOM 20 C LIG 1 0.344 -0.633 2.381 0.00 0.00 +0.105 C BRANCH 17 21 ATOM 21 C LIG 1 3.819 -0.210 -0.165 0.00 0.00 +0.068 A ATOM 22 N LIG 1 4.442 -1.307 -0.680 0.00 0.00 -0.238 NA ATOM 23 C LIG 1 5.378 -1.107 -1.631 0.00 0.00 +0.133 A ATOM 24 CL LIG 1 6.113 -2.543 -2.213 0.00 0.00 -0.062 Cl ATOM 25 C LIG 1 5.745 0.126 -2.129 0.00 0.00 +0.085 A ATOM 26 C LIG 1 5.096 1.225 -1.597 0.00 0.00 +0.121 A ATOM 27 C LIG 1 4.130 1.072 -0.610 0.00 0.00 +0.070 A BRANCH 26 28 ATOM 28 O LIG 1 5.372 2.493 -2.016 0.00 0.00 -0.507 OA ATOM 29 H LIG 1 6.067 2.468 -2.696 0.00 0.00 +0.292 HD ENDBRANCH 26 28 ENDBRANCH 17 21 BRANCH 17 30 ATOM 30 N LIG 1 3.202 -1.633 1.751 0.00 0.00 -0.319 NA ATOM 31 H LIG 1 3.483 -2.372 1.096 0.00 0.00 +0.119 HD ATOM 32 H LIG 1 4.081 -1.361 2.193 0.00 0.00 +0.119 HD ENDBRANCH 17 30 ENDBRANCH 2 15 BRANCH 1 33 ATOM 33 C LIG 1 -1.326 0.966 -1.110 0.00 0.00 +0.161 C BRANCH 33 38 ATOM 34 C LIG 1 0.340 4.835 1.267 0.00 0.00 +0.147 A ATOM 35 C LIG 1 -0.516 3.749 1.018 0.00 0.00 +0.147 A ATOM 36 N LIG 1 -1.639 3.280 1.670 0.00 0.00 -0.231 NA ATOM 37 C LIG 1 -2.019 2.232 0.967 0.00 0.00 +0.202 A ATOM 38 N LIG 1 -1.183 1.992 -0.092 0.00 0.00 -0.310 N ATOM 39 C LIG 1 -0.216 2.962 -0.082 0.00 0.00 +0.166 A ATOM 40 N LIG 1 0.800 3.127 -0.947 0.00 0.00 -0.216 NA ATOM 41 C LIG 1 1.550 4.196 -0.608 0.00 0.00 +0.225 A ATOM 42 N LIG 1 1.392 5.033 0.440 0.00 0.00 -0.219 NA BRANCH 34 43 ATOM 43 N LIG 1 0.171 5.708 2.333 0.00 0.00 -0.341 N ATOM 44 H LIG 1 1.031 6.178 2.583 0.00 0.00 +0.144 HD ATOM 45 H LIG 1 -0.399 5.327 3.080 0.00 0.00 +0.144 HD ENDBRANCH 34 43 ENDBRANCH 33 38 ENDBRANCH 1 33 TORSDOF 8