REMARK Name = BDB054163 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.565 1.585 1.271 0.00 0.00 -0.017 A ATOM 2 C LIG 1 1.498 0.187 1.326 0.00 0.00 +0.012 A ATOM 3 C LIG 1 0.281 -0.491 1.520 0.00 0.00 -0.046 A ATOM 4 C LIG 1 0.309 -1.997 1.521 0.00 0.00 +0.044 C ATOM 5 C LIG 1 -0.911 0.252 1.678 0.00 0.00 -0.037 A ATOM 6 C LIG 1 -0.822 1.656 1.699 0.00 0.00 +0.005 A ATOM 7 C LIG 1 0.393 2.312 1.489 0.00 0.00 +0.009 A ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 -2.280 -0.427 1.784 0.00 0.00 +0.069 C ATOM 9 C LIG 1 -3.263 -0.168 0.585 0.00 0.00 +0.100 C ATOM 10 C LIG 1 -4.714 -0.573 0.974 0.00 0.00 +0.055 C ATOM 11 C LIG 1 -4.763 -1.529 2.160 0.00 0.00 +0.084 C ATOM 12 N LIG 1 -4.148 -0.978 3.365 0.00 0.00 -0.315 NA ATOM 13 H LIG 1 -4.836 -0.467 3.920 0.00 0.00 +0.122 HD ATOM 14 C LIG 1 -2.996 -0.097 3.107 0.00 0.00 +0.092 C BRANCH 9 15 ATOM 15 C LIG 1 -2.732 -0.853 -0.686 0.00 0.00 -0.013 A ATOM 16 C LIG 1 -1.814 -0.174 -1.518 0.00 0.00 +0.047 A ATOM 17 C LIG 1 -1.282 -0.789 -2.647 0.00 0.00 +0.159 A ATOM 18 F LIG 1 -0.404 -0.121 -3.411 0.00 0.00 -0.202 F ATOM 19 C LIG 1 -1.650 -2.084 -2.976 0.00 0.00 +0.158 A ATOM 20 F LIG 1 -1.143 -2.675 -4.068 0.00 0.00 -0.202 F ATOM 21 C LIG 1 -2.542 -2.783 -2.173 0.00 0.00 +0.041 A ATOM 22 C LIG 1 -3.074 -2.174 -1.029 0.00 0.00 +0.009 A ENDBRANCH 9 15 BRANCH 9 23 ATOM 23 O LIG 1 -3.383 1.243 0.302 0.00 0.00 -0.383 OA ATOM 24 H LIG 1 -3.854 1.329 -0.545 0.00 0.00 +0.211 HD ENDBRANCH 9 23 ENDBRANCH 5 8 BRANCH 1 26 ATOM 25 C LIG 1 3.361 2.313 -0.352 0.00 0.00 -0.038 A ATOM 26 C LIG 1 2.827 2.271 0.959 0.00 0.00 -0.015 A ATOM 27 C LIG 1 3.522 2.921 1.995 0.00 0.00 +0.009 A ATOM 28 C LIG 1 4.722 3.591 1.751 0.00 0.00 +0.001 A ATOM 29 C LIG 1 5.246 3.626 0.464 0.00 0.00 +0.000 A ATOM 30 C LIG 1 4.573 2.991 -0.579 0.00 0.00 +0.004 A BRANCH 25 31 ATOM 31 C LIG 1 2.687 1.634 -1.528 0.00 0.00 +0.054 C BRANCH 31 32 ATOM 32 C LIG 1 3.323 0.281 -1.851 0.00 0.00 +0.109 C BRANCH 32 35 ATOM 33 C LIG 1 2.100 -2.366 -4.270 0.00 0.00 +0.109 C ATOM 34 C LIG 1 2.908 -1.758 -3.156 0.00 0.00 +0.210 C ATOM 35 N LIG 1 2.585 -0.454 -2.860 0.00 0.00 -0.315 N ATOM 36 H LIG 1 1.887 0.025 -3.420 0.00 0.00 +0.149 HD ATOM 37 O LIG 1 3.776 -2.393 -2.564 0.00 0.00 -0.276 OA ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 25 31 ENDBRANCH 1 26 TORSDOF 7