REMARK Name = BDB004638 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.214 -1.581 -0.112 0.00 0.00 +0.122 A ATOM 2 C LIG 1 -0.857 -0.816 -0.559 0.00 0.00 +0.059 A ATOM 3 C LIG 1 -2.075 -1.406 -0.980 0.00 0.00 +0.044 A ATOM 4 C LIG 1 -2.235 -2.802 -0.933 0.00 0.00 +0.088 A ATOM 5 N LIG 1 -3.402 -3.368 -1.313 0.00 0.00 -0.235 NA ATOM 6 C LIG 1 -4.386 -2.560 -1.722 0.00 0.00 +0.223 A ATOM 7 N LIG 1 -4.326 -1.234 -1.816 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 -1.139 -3.564 -0.477 0.00 0.00 +0.066 A ATOM 9 C LIG 1 -3.174 -0.656 -1.447 0.00 0.00 +0.130 A ATOM 10 C LIG 1 0.071 -2.957 -0.076 0.00 0.00 +0.060 A ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -1.165 -5.058 -0.384 0.00 0.00 +0.244 C ATOM 12 O LIG 1 -0.182 -5.694 -0.016 0.00 0.00 -0.270 OA ATOM 13 N LIG 1 -2.311 -5.713 -0.718 0.00 0.00 -0.325 N ATOM 14 H LIG 1 -2.338 -6.721 -0.658 0.00 0.00 +0.145 HD ATOM 15 H LIG 1 -3.132 -5.202 -1.030 0.00 0.00 +0.145 HD ENDBRANCH 8 11 BRANCH 9 16 ATOM 16 N LIG 1 -3.060 0.748 -1.535 0.00 0.00 -0.324 N ATOM 17 H LIG 1 -2.281 0.966 -2.150 0.00 0.00 +0.148 HD BRANCH 16 18 ATOM 18 C LIG 1 -4.259 1.484 -1.921 0.00 0.00 +0.138 C BRANCH 18 19 ATOM 19 C LIG 1 -5.175 1.707 -0.738 0.00 0.00 -0.030 A ATOM 20 C LIG 1 -6.476 1.188 -0.735 0.00 0.00 +0.006 A ATOM 21 C LIG 1 -7.324 1.401 0.355 0.00 0.00 +0.013 A ATOM 22 C LIG 1 -6.885 2.132 1.468 0.00 0.00 +0.055 A ATOM 23 C LIG 1 -5.585 2.658 1.463 0.00 0.00 +0.013 A ATOM 24 C LIG 1 -4.738 2.444 0.372 0.00 0.00 +0.006 A BRANCH 22 25 ATOM 25 C LIG 1 -7.807 2.377 2.636 0.00 0.00 +0.417 C ATOM 26 F LIG 1 -7.149 2.524 3.820 0.00 0.00 -0.166 F ATOM 27 F LIG 1 -8.702 1.369 2.833 0.00 0.00 -0.166 F ATOM 28 F LIG 1 -8.549 3.509 2.480 0.00 0.00 -0.166 F ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 9 16 BRANCH 1 29 ATOM 29 O LIG 1 1.319 -0.870 0.251 0.00 0.00 -0.492 OA BRANCH 29 30 ATOM 30 C LIG 1 2.438 -1.605 0.748 0.00 0.00 +0.230 C BRANCH 30 31 ATOM 31 C LIG 1 3.558 -0.630 1.115 0.00 0.00 +0.056 C BRANCH 31 32 ATOM 32 C LIG 1 4.081 0.124 -0.117 0.00 0.00 +0.087 C BRANCH 32 33 ATOM 33 N LIG 1 5.119 1.125 0.212 0.00 0.00 -0.303 NA ATOM 34 C LIG 1 5.316 2.012 -0.942 0.00 0.00 +0.105 C BRANCH 33 35 ATOM 35 C LIG 1 6.396 0.475 0.602 0.00 0.00 +0.112 C BRANCH 35 36 ATOM 36 C LIG 1 7.532 1.444 0.987 0.00 0.00 +0.174 C BRANCH 36 38 ATOM 37 C LIG 1 9.270 2.793 0.142 0.00 0.00 +0.194 C ATOM 38 O LIG 1 8.246 1.862 -0.180 0.00 0.00 -0.382 OA ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 13