REMARK Name = BDB063329 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.469 -0.430 -1.044 0.00 0.00 -0.299 NA ATOM 2 C LIG 1 1.042 -0.015 -1.111 0.00 0.00 +0.098 C ATOM 3 C LIG 1 0.694 -1.287 -0.302 0.00 0.00 +0.103 C ATOM 4 C LIG 1 1.996 -1.839 -0.941 0.00 0.00 +0.098 C ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.627 -2.012 -0.636 0.00 0.00 +0.221 C ATOM 6 N LIG 1 -1.807 -1.443 -0.159 0.00 0.00 -0.298 N ATOM 7 C LIG 1 -3.095 -2.062 -0.493 0.00 0.00 +0.127 C ATOM 8 C LIG 1 -4.217 -1.033 -0.723 0.00 0.00 +0.127 C ATOM 9 N LIG 1 -4.298 -0.056 0.367 0.00 0.00 -0.297 N ATOM 10 C LIG 1 -3.225 -0.016 1.355 0.00 0.00 +0.127 C ATOM 11 C LIG 1 -1.860 -0.238 0.677 0.00 0.00 +0.127 C ATOM 12 O LIG 1 -0.654 -3.055 -1.302 0.00 0.00 -0.275 OA BRANCH 9 13 ATOM 13 C LIG 1 -5.538 0.428 0.720 0.00 0.00 +0.218 A ATOM 14 N LIG 1 -5.685 1.041 1.907 0.00 0.00 -0.222 NA ATOM 15 C LIG 1 -6.902 1.528 2.224 0.00 0.00 +0.128 A ATOM 16 C LIG 1 -7.994 1.439 1.399 0.00 0.00 +0.091 A ATOM 17 C LIG 1 -7.761 0.793 0.212 0.00 0.00 +0.128 A ATOM 18 N LIG 1 -6.560 0.292 -0.142 0.00 0.00 -0.222 NA BRANCH 16 19 ATOM 19 C LIG 1 -9.328 1.961 1.778 0.00 0.00 +0.420 C ATOM 20 F LIG 1 -10.072 2.352 0.707 0.00 0.00 -0.166 F ATOM 21 F LIG 1 -9.264 3.044 2.600 0.00 0.00 -0.166 F ATOM 22 F LIG 1 -10.078 1.037 2.436 0.00 0.00 -0.166 F ENDBRANCH 16 19 ENDBRANCH 9 13 ENDBRANCH 3 5 BRANCH 1 23 ATOM 23 C LIG 1 3.134 -0.162 -2.331 0.00 0.00 +0.106 C BRANCH 23 25 ATOM 24 C LIG 1 5.095 -1.781 -1.886 0.00 0.00 +0.029 C ATOM 25 C LIG 1 4.671 -0.383 -2.337 0.00 0.00 +0.081 C BRANCH 25 26 ATOM 26 N LIG 1 5.463 0.656 -1.619 0.00 0.00 -0.338 N ATOM 27 H LIG 1 6.450 0.451 -1.810 0.00 0.00 +0.146 HD BRANCH 26 28 ATOM 28 C LIG 1 5.301 0.951 -0.262 0.00 0.00 +0.064 A ATOM 29 C LIG 1 6.134 0.659 0.751 0.00 0.00 +0.142 A ATOM 30 C LIG 1 5.806 1.051 2.136 0.00 0.00 +0.278 A ATOM 31 O LIG 1 6.511 0.739 3.090 0.00 0.00 -0.266 OA ATOM 32 N LIG 1 4.664 1.787 2.310 0.00 0.00 -0.243 N ATOM 33 H LIG 1 4.430 2.078 3.255 0.00 0.00 +0.192 HD ATOM 34 N LIG 1 3.833 2.204 1.321 0.00 0.00 -0.178 NA ATOM 35 C LIG 1 4.141 1.810 0.127 0.00 0.00 +0.156 A BRANCH 29 36 ATOM 36 C LIG 1 7.409 -0.078 0.649 0.00 0.00 +0.424 C ATOM 37 F LIG 1 8.467 0.614 1.143 0.00 0.00 -0.166 F ATOM 38 F LIG 1 7.376 -1.283 1.273 0.00 0.00 -0.166 F ATOM 39 F LIG 1 7.738 -0.349 -0.651 0.00 0.00 -0.166 F ENDBRANCH 29 36 ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 1 23 TORSDOF 8