REMARK Name = BDB004587 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.411 0.196 1.359 0.00 0.00 -0.030 A ATOM 2 C LIG 1 -0.159 1.240 0.620 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -1.512 1.208 0.270 0.00 0.00 +0.023 A ATOM 4 C LIG 1 -2.322 0.129 0.645 0.00 0.00 +0.034 A ATOM 5 C LIG 1 -1.755 -0.915 1.377 0.00 0.00 +0.023 A ATOM 6 C LIG 1 -0.400 -0.884 1.729 0.00 0.00 +0.007 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -3.679 0.177 0.261 0.00 0.00 -0.282 N ATOM 8 H LIG 1 -3.951 0.997 -0.265 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -4.638 -0.802 0.449 0.00 0.00 +0.248 C ATOM 10 O LIG 1 -4.466 -1.924 0.908 0.00 0.00 -0.270 OA BRANCH 9 11 ATOM 11 C LIG 1 -6.009 -0.431 -0.006 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -6.511 0.869 0.148 0.00 0.00 +0.025 A ATOM 13 C LIG 1 -7.811 1.188 -0.286 0.00 0.00 +0.056 A ATOM 14 C LIG 1 -8.601 0.181 -0.861 0.00 0.00 +0.012 A ATOM 15 C LIG 1 -8.109 -1.118 -0.999 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -6.818 -1.424 -0.568 0.00 0.00 +0.013 A BRANCH 13 17 ATOM 17 C LIG 1 -8.339 2.590 -0.108 0.00 0.00 +0.417 C ATOM 18 F LIG 1 -7.495 3.525 -0.627 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -8.500 2.921 1.204 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -9.546 2.802 -0.703 0.00 0.00 -0.166 F ENDBRANCH 13 17 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 21 ATOM 21 C LIG 1 1.878 0.226 1.722 0.00 0.00 +0.138 C BRANCH 21 22 ATOM 22 N LIG 1 2.659 -0.038 0.519 0.00 0.00 -0.324 N ATOM 23 H LIG 1 2.357 -0.904 0.080 0.00 0.00 +0.148 HD BRANCH 22 27 ATOM 24 C LIG 1 7.140 -0.644 -1.225 0.00 0.00 +0.063 A ATOM 25 C LIG 1 6.283 -0.368 -0.138 0.00 0.00 +0.088 A ATOM 26 C LIG 1 4.898 -0.337 -0.394 0.00 0.00 +0.041 A ATOM 27 C LIG 1 4.056 -0.074 0.708 0.00 0.00 +0.130 A ATOM 28 N LIG 1 4.540 0.178 1.933 0.00 0.00 -0.220 NA ATOM 29 C LIG 1 5.863 0.135 2.073 0.00 0.00 +0.223 A ATOM 30 C LIG 1 4.410 -0.554 -1.708 0.00 0.00 +0.013 A ATOM 31 C LIG 1 5.271 -0.820 -2.763 0.00 0.00 +0.002 A ATOM 32 N LIG 1 6.751 -0.134 1.109 0.00 0.00 -0.235 NA ATOM 33 C LIG 1 6.634 -0.868 -2.520 0.00 0.00 +0.015 A BRANCH 24 37 ATOM 34 N LIG 1 9.185 -0.575 0.141 0.00 0.00 -0.325 N ATOM 35 H LIG 1 10.191 -0.574 0.228 0.00 0.00 +0.145 HD ATOM 36 H LIG 1 8.607 -0.358 0.948 0.00 0.00 +0.145 HD ATOM 37 C LIG 1 8.630 -0.717 -1.096 0.00 0.00 +0.244 C ATOM 38 O LIG 1 9.351 -0.901 -2.071 0.00 0.00 -0.270 OA ENDBRANCH 24 37 ENDBRANCH 22 27 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 7