REMARK Name = BDB022661 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.644 -2.987 -1.111 0.00 0.00 +0.019 A ATOM 2 C LIG 1 -4.408 -1.760 -0.521 0.00 0.00 +0.166 A ATOM 3 N LIG 1 -3.104 -1.787 -0.123 0.00 0.00 -0.183 N ATOM 4 C LIG 1 -2.515 -0.683 0.505 0.00 0.00 +0.221 A ATOM 5 N LIG 1 -3.249 0.374 0.700 0.00 0.00 -0.181 NA ATOM 6 C LIG 1 -4.571 0.357 0.301 0.00 0.00 +0.220 A ATOM 7 N LIG 1 -2.442 -2.928 -0.425 0.00 0.00 -0.170 NA ATOM 8 N LIG 1 -5.158 -0.653 -0.293 0.00 0.00 -0.195 NA ATOM 9 C LIG 1 -3.393 -3.659 -1.018 0.00 0.00 +0.141 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -6.448 -4.720 -0.982 0.00 0.00 +0.012 C ATOM 11 C LIG 1 -5.925 -3.481 -1.710 0.00 0.00 +0.018 C ATOM 12 C LIG 1 -5.776 -3.761 -3.207 0.00 0.00 +0.012 C ENDBRANCH 1 11 BRANCH 6 13 ATOM 13 N LIG 1 -5.339 1.463 0.522 0.00 0.00 -0.310 N ATOM 14 H LIG 1 -6.219 1.415 0.022 0.00 0.00 +0.149 HD BRANCH 13 15 ATOM 15 C LIG 1 -4.799 2.790 0.750 0.00 0.00 +0.077 C ATOM 16 C LIG 1 -5.878 3.676 1.376 0.00 0.00 +0.050 C ATOM 17 C LIG 1 -5.371 5.105 1.498 0.00 0.00 +0.161 C ATOM 18 O LIG 1 -4.964 5.603 0.224 0.00 0.00 -0.380 OA ATOM 19 C LIG 1 -3.889 4.848 -0.336 0.00 0.00 +0.161 C ATOM 20 C LIG 1 -4.308 3.404 -0.561 0.00 0.00 +0.050 C ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 4 21 ATOM 21 N LIG 1 -1.188 -0.785 0.870 0.00 0.00 -0.309 N ATOM 22 H LIG 1 -0.712 -1.588 0.457 0.00 0.00 +0.149 HD BRANCH 21 23 ATOM 23 C LIG 1 -0.369 0.382 1.087 0.00 0.00 +0.140 C BRANCH 23 24 ATOM 24 C LIG 1 0.990 -0.045 1.584 0.00 0.00 -0.026 A ATOM 25 C LIG 1 2.116 0.032 0.744 0.00 0.00 +0.028 A ATOM 26 C LIG 1 3.379 -0.377 1.189 0.00 0.00 +0.037 A ATOM 27 C LIG 1 3.510 -0.869 2.491 0.00 0.00 +0.061 A ATOM 28 C LIG 1 2.396 -0.950 3.320 0.00 0.00 +0.125 A ATOM 29 F LIG 1 2.538 -1.427 4.564 0.00 0.00 -0.205 F ATOM 30 C LIG 1 1.142 -0.547 2.881 0.00 0.00 +0.043 A BRANCH 26 31 ATOM 31 N LIG 1 4.547 -0.319 0.402 0.00 0.00 -0.282 N ATOM 32 H LIG 1 5.396 -0.659 0.836 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 4.654 0.090 -0.909 0.00 0.00 +0.241 C ATOM 34 O LIG 1 3.755 0.426 -1.668 0.00 0.00 -0.271 OA BRANCH 33 35 ATOM 35 C LIG 1 6.045 0.033 -1.432 0.00 0.00 +0.064 C ATOM 36 C LIG 1 7.111 0.462 -0.737 0.00 0.00 -0.007 C BRANCH 36 37 ATOM 37 C LIG 1 8.516 0.431 -1.267 0.00 0.00 +0.111 C BRANCH 37 38 ATOM 38 N LIG 1 9.376 -0.434 -0.447 0.00 0.00 -0.305 NA ATOM 39 C LIG 1 10.575 -0.810 -1.203 0.00 0.00 +0.104 C ATOM 40 C LIG 1 9.778 0.221 0.802 0.00 0.00 +0.104 C ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 33 35 ENDBRANCH 26 31 ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 4 21 TORSDOF 10