REMARK Name = BDB038782 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.471 1.089 0.080 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.556 0.205 -0.567 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.730 0.109 0.135 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -2.871 0.655 0.984 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -1.382 -0.348 -1.655 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.896 -0.610 -0.372 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 C LIG 1 -5.110 -0.100 0.426 0.00 0.00 +0.231 C ATOM 8 O LIG 1 -5.007 0.436 1.529 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -6.335 -0.277 -0.145 0.00 0.00 -0.328 N ATOM 10 H LIG 1 -7.143 -0.016 0.405 0.00 0.00 +0.145 HD ATOM 11 H LIG 1 -6.480 -0.904 -0.928 0.00 0.00 +0.145 HD ENDBRANCH 6 7 BRANCH 6 12 ATOM 12 C LIG 1 -3.730 -2.130 -0.211 0.00 0.00 +0.067 C BRANCH 12 13 ATOM 13 C LIG 1 -4.726 -2.935 -1.013 0.00 0.00 -0.045 A ATOM 14 C LIG 1 -5.754 -3.640 -0.373 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -6.688 -4.359 -1.121 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -6.600 -4.383 -2.512 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -5.575 -3.693 -3.156 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -4.641 -2.973 -2.412 0.00 0.00 +0.004 A ENDBRANCH 12 13 ENDBRANCH 6 12 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 N LIG 1 0.814 0.549 -0.375 0.00 0.00 -0.302 N ATOM 20 H LIG 1 0.870 0.409 -1.376 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 1.452 -0.423 0.371 0.00 0.00 +0.230 C ATOM 22 O LIG 1 1.156 -0.668 1.537 0.00 0.00 -0.274 OA BRANCH 21 23 ATOM 23 C LIG 1 2.622 -1.130 -0.347 0.00 0.00 +0.138 C BRANCH 23 24 ATOM 24 N LIG 1 2.306 -1.377 -1.769 0.00 0.00 -0.320 NA ATOM 25 H LIG 1 2.352 -0.524 -2.317 0.00 0.00 +0.119 HD ATOM 26 H LIG 1 1.367 -1.769 -1.853 0.00 0.00 +0.119 HD ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 3.896 -0.288 -0.199 0.00 0.00 +0.029 C BRANCH 27 28 ATOM 28 C LIG 1 5.149 -1.016 -0.703 0.00 0.00 +0.023 C BRANCH 28 29 ATOM 29 C LIG 1 6.419 -0.172 -0.579 0.00 0.00 +0.115 C BRANCH 29 30 ATOM 30 N LIG 1 6.819 -0.041 0.819 0.00 0.00 -0.356 N ATOM 31 H LIG 1 6.085 0.362 1.386 0.00 0.00 +0.162 HD BRANCH 30 32 ATOM 32 C LIG 1 8.059 0.353 1.184 0.00 0.00 +0.191 C ATOM 33 N LIG 1 8.302 1.147 2.165 0.00 0.00 -0.269 NA ATOM 34 H LIG 1 7.424 1.416 2.612 0.00 0.00 +0.190 HD BRANCH 32 35 ATOM 35 N LIG 1 9.102 -0.128 0.468 0.00 0.00 -0.348 N ATOM 36 H LIG 1 9.867 0.522 0.646 0.00 0.00 +0.163 HD BRANCH 35 37 ATOM 37 C LIG 1 9.624 -1.469 0.831 0.00 0.00 +0.228 C BRANCH 37 38 ATOM 38 C LIG 1 8.644 -2.647 0.803 0.00 0.00 +0.407 C ATOM 39 F LIG 1 8.023 -2.778 -0.390 0.00 0.00 -0.169 F ATOM 40 F LIG 1 9.333 -3.804 1.006 0.00 0.00 -0.169 F ATOM 41 F LIG 1 7.707 -2.586 1.773 0.00 0.00 -0.169 F ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 32 35 ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 21 23 ENDBRANCH 1 19 BRANCH 1 42 ATOM 42 C LIG 1 -0.627 2.548 -0.369 0.00 0.00 +0.067 C BRANCH 42 46 ATOM 43 C LIG 1 -4.265 4.358 1.107 0.00 0.00 +0.120 A ATOM 44 C LIG 1 -3.215 4.081 1.981 0.00 0.00 +0.046 A ATOM 45 C LIG 1 -2.029 3.514 1.501 0.00 0.00 +0.007 A ATOM 46 C LIG 1 -1.883 3.211 0.141 0.00 0.00 -0.045 A ATOM 47 C LIG 1 -2.935 3.503 -0.734 0.00 0.00 +0.007 A ATOM 48 C LIG 1 -4.114 4.075 -0.251 0.00 0.00 +0.046 A BRANCH 43 50 ATOM 49 C LIG 1 -5.743 5.037 2.837 0.00 0.00 +0.277 C ATOM 50 O LIG 1 -5.471 4.907 1.447 0.00 0.00 -0.495 OA ENDBRANCH 43 50 ENDBRANCH 42 46 ENDBRANCH 1 42 TORSDOF 19