REMARK Name = BDB035639 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.433 0.444 -0.142 0.00 0.00 -0.029 A ATOM 2 C LIG 1 2.515 0.612 0.907 0.00 0.00 +0.018 A ATOM 3 C LIG 1 1.183 0.326 0.658 0.00 0.00 +0.044 A ATOM 4 C LIG 1 0.042 0.418 1.577 0.00 0.00 +0.251 C ATOM 5 N LIG 1 -1.092 0.021 0.861 0.00 0.00 -0.263 N ATOM 6 C LIG 1 -0.751 -0.329 -0.515 0.00 0.00 +0.151 C ATOM 7 O LIG 1 0.177 0.786 2.729 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.721 -0.115 -0.574 0.00 0.00 +0.001 A ATOM 9 C LIG 1 1.609 -0.286 -1.616 0.00 0.00 +0.047 A ATOM 10 CL LIG 1 1.078 -0.834 -3.154 0.00 0.00 -0.083 Cl ATOM 11 C LIG 1 2.963 -0.008 -1.401 0.00 0.00 +0.025 A ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -2.425 -0.046 1.352 0.00 0.00 +0.037 A ATOM 13 C LIG 1 -3.478 -0.456 0.516 0.00 0.00 +0.028 A ATOM 14 C LIG 1 -4.832 -0.535 0.934 0.00 0.00 -0.032 A ATOM 15 C LIG 1 -5.085 -0.181 2.270 0.00 0.00 +0.005 A ATOM 16 C LIG 1 -4.061 0.223 3.125 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -2.744 0.291 2.668 0.00 0.00 +0.023 A BRANCH 14 18 ATOM 18 C LIG 1 -5.977 -0.999 -0.103 0.00 0.00 +0.061 C ATOM 19 C LIG 1 -5.909 -2.504 -0.556 0.00 0.00 +0.056 C ATOM 20 C LIG 1 -6.944 -2.819 0.542 0.00 0.00 +0.169 C ATOM 21 F LIG 1 -7.868 -3.757 0.239 0.00 0.00 -0.245 F ATOM 22 C LIG 1 -7.411 -1.354 0.415 0.00 0.00 +0.056 C BRANCH 18 23 ATOM 23 C LIG 1 -6.014 0.004 -1.323 0.00 0.00 +0.144 A ATOM 24 N LIG 1 -6.411 1.312 -1.316 0.00 0.00 -0.320 N ATOM 25 C LIG 1 -6.896 2.081 -0.203 0.00 0.00 +0.151 C ATOM 26 C LIG 1 -6.223 1.768 -2.584 0.00 0.00 +0.224 A ATOM 27 N LIG 1 -5.732 0.805 -3.328 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 -5.592 -0.306 -2.531 0.00 0.00 -0.134 NA ENDBRANCH 18 23 ENDBRANCH 14 18 ENDBRANCH 5 12 BRANCH 1 30 ATOM 29 C LIG 1 5.293 1.995 -0.725 0.00 0.00 +0.029 C ATOM 30 C LIG 1 4.914 0.748 0.082 0.00 0.00 +0.081 C BRANCH 30 31 ATOM 31 N LIG 1 5.701 -0.451 -0.250 0.00 0.00 -0.304 NA ATOM 32 H LIG 1 5.271 -1.242 0.232 0.00 0.00 +0.123 HD BRANCH 31 33 ATOM 33 C LIG 1 7.144 -0.353 0.022 0.00 0.00 +0.017 C ATOM 34 C LIG 1 7.753 -1.735 -0.381 0.00 0.00 +0.022 C ATOM 35 C LIG 1 8.860 -0.961 -1.123 0.00 0.00 +0.004 C ATOM 36 C LIG 1 7.878 0.224 -1.223 0.00 0.00 +0.022 C ATOM 37 C LIG 1 7.533 0.122 1.410 0.00 0.00 +0.027 C ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 6