REMARK Name = BDB004644 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.119 -0.158 0.137 0.00 0.00 +0.122 A ATOM 2 C LIG 1 1.393 -0.368 0.653 0.00 0.00 +0.059 A ATOM 3 C LIG 1 2.414 -1.007 -0.096 0.00 0.00 +0.044 A ATOM 4 C LIG 1 2.142 -1.473 -1.394 0.00 0.00 +0.088 A ATOM 5 N LIG 1 3.101 -2.104 -2.107 0.00 0.00 -0.235 NA ATOM 6 C LIG 1 4.296 -2.279 -1.534 0.00 0.00 +0.223 A ATOM 7 N LIG 1 4.650 -1.869 -0.318 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 0.845 -1.255 -1.904 0.00 0.00 +0.066 A ATOM 9 C LIG 1 3.722 -1.215 0.395 0.00 0.00 +0.130 A ATOM 10 C LIG 1 -0.151 -0.604 -1.145 0.00 0.00 +0.060 A ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 0.424 -1.687 -3.274 0.00 0.00 +0.244 C ATOM 12 O LIG 1 -0.668 -1.374 -3.739 0.00 0.00 -0.270 OA ATOM 13 N LIG 1 1.284 -2.443 -4.013 0.00 0.00 -0.325 N ATOM 14 H LIG 1 1.030 -2.687 -4.959 0.00 0.00 +0.145 HD ATOM 15 H LIG 1 2.224 -2.636 -3.677 0.00 0.00 +0.145 HD ENDBRANCH 8 11 BRANCH 9 16 ATOM 16 N LIG 1 4.053 -0.769 1.690 0.00 0.00 -0.324 N ATOM 17 H LIG 1 3.778 0.205 1.785 0.00 0.00 +0.148 HD BRANCH 16 18 ATOM 18 C LIG 1 5.427 -0.962 2.141 0.00 0.00 +0.138 C BRANCH 18 19 ATOM 19 C LIG 1 6.261 0.269 1.857 0.00 0.00 -0.030 A ATOM 20 C LIG 1 6.257 1.352 2.747 0.00 0.00 +0.006 A ATOM 21 C LIG 1 7.009 2.498 2.474 0.00 0.00 +0.013 A ATOM 22 C LIG 1 7.771 2.588 1.300 0.00 0.00 +0.055 A ATOM 23 C LIG 1 7.775 1.503 0.411 0.00 0.00 +0.013 A ATOM 24 C LIG 1 7.023 0.358 0.685 0.00 0.00 +0.006 A BRANCH 22 25 ATOM 25 C LIG 1 8.601 3.816 1.018 0.00 0.00 +0.417 C ATOM 26 F LIG 1 9.849 3.733 1.556 0.00 0.00 -0.166 F ATOM 27 F LIG 1 8.053 4.958 1.520 0.00 0.00 -0.166 F ATOM 28 F LIG 1 8.782 4.047 -0.313 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 -0.744 0.474 0.983 0.00 0.00 -0.492 OA BRANCH 29 30 ATOM 30 C LIG 1 -2.055 0.800 0.516 0.00 0.00 +0.230 C BRANCH 30 31 ATOM 31 C LIG 1 -3.019 -0.360 0.755 0.00 0.00 +0.056 C BRANCH 31 32 ATOM 32 C LIG 1 -4.426 -0.008 0.257 0.00 0.00 +0.088 C BRANCH 32 34 ATOM 33 C LIG 1 -6.683 -0.880 -0.269 0.00 0.00 +0.082 C ATOM 34 N LIG 1 -5.364 -1.136 0.376 0.00 0.00 -0.297 NA ATOM 35 C LIG 1 -5.730 -1.428 1.773 0.00 0.00 +0.085 C ATOM 36 C LIG 1 -6.900 -0.515 2.112 0.00 0.00 +0.017 C ATOM 37 C LIG 1 -7.485 -0.095 0.771 0.00 0.00 +0.022 C BRANCH 33 38 ATOM 38 C LIG 1 -6.711 -0.263 -1.683 0.00 0.00 +0.178 C BRANCH 38 40 ATOM 39 C LIG 1 -6.413 1.685 -2.977 0.00 0.00 +0.194 C ATOM 40 O LIG 1 -6.448 1.143 -1.664 0.00 0.00 -0.381 OA ENDBRANCH 38 40 ENDBRANCH 33 38 ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 12