REMARK Name = BDB051093 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.564 0.125 1.122 0.00 0.00 +0.403 C ATOM 2 N LIG 1 -5.231 0.131 0.749 0.00 0.00 -0.267 N ATOM 3 C LIG 1 -4.257 -0.583 1.564 0.00 0.00 +0.111 C ATOM 4 C LIG 1 -2.911 0.135 1.558 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -2.302 0.257 0.130 0.00 0.00 -0.024 C ATOM 6 C LIG 1 -1.369 -0.954 -0.163 0.00 0.00 +0.026 C ATOM 7 C LIG 1 0.088 -0.674 0.197 0.00 0.00 +0.108 C ATOM 8 N LIG 1 0.612 0.447 -0.589 0.00 0.00 -0.297 N ATOM 9 C LIG 1 1.933 0.592 -1.006 0.00 0.00 +0.249 C ATOM 10 O LIG 1 2.363 1.589 -1.584 0.00 0.00 -0.270 OA ATOM 11 C LIG 1 -0.326 1.518 -0.920 0.00 0.00 +0.108 C ATOM 12 C LIG 1 -1.490 1.582 0.066 0.00 0.00 +0.026 C ATOM 13 C LIG 1 -3.434 0.261 -0.938 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -4.741 0.856 -0.420 0.00 0.00 +0.111 C ATOM 15 O LIG 1 -6.995 -0.495 2.086 0.00 0.00 -0.226 OA ENDROOT BRANCH 9 16 ATOM 16 C LIG 1 2.908 -0.467 -0.710 0.00 0.00 +0.072 A ATOM 17 C LIG 1 2.867 -1.680 -1.388 0.00 0.00 +0.135 A ATOM 18 F LIG 1 1.901 -1.938 -2.280 0.00 0.00 -0.205 F ATOM 19 C LIG 1 3.824 -2.656 -1.131 0.00 0.00 +0.039 A ATOM 20 C LIG 1 4.845 -2.402 -0.212 0.00 0.00 +0.007 A ATOM 21 C LIG 1 4.929 -1.162 0.443 0.00 0.00 -0.041 A ATOM 22 C LIG 1 3.940 -0.198 0.196 0.00 0.00 +0.020 A BRANCH 21 23 ATOM 23 C LIG 1 6.043 -0.872 1.424 0.00 0.00 +0.093 C BRANCH 23 24 ATOM 24 C LIG 1 7.429 -1.215 0.891 0.00 0.00 +0.074 A ATOM 25 C LIG 1 8.091 -0.323 -0.096 0.00 0.00 +0.011 A ATOM 26 C LIG 1 9.351 -0.705 -0.551 0.00 0.00 +0.050 A ATOM 27 C LIG 1 10.043 0.077 -1.485 0.00 0.00 +0.014 A ATOM 28 C LIG 1 9.467 1.251 -1.965 0.00 0.00 +0.001 A ATOM 29 C LIG 1 8.207 1.640 -1.514 0.00 0.00 +0.001 A ATOM 30 C LIG 1 9.954 -1.946 -0.040 0.00 0.00 +0.272 A ATOM 31 O LIG 1 11.060 -2.323 -0.414 0.00 0.00 -0.266 OA ATOM 32 N LIG 1 9.208 -2.650 0.873 0.00 0.00 -0.242 N ATOM 33 H LIG 1 9.607 -3.512 1.231 0.00 0.00 +0.192 HD ATOM 34 C LIG 1 7.518 0.858 -0.581 0.00 0.00 +0.010 A ATOM 35 N LIG 1 7.976 -2.310 1.335 0.00 0.00 -0.175 NA ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 9 16 BRANCH 1 36 ATOM 36 O LIG 1 -7.325 0.890 0.297 0.00 0.00 -0.445 OA BRANCH 36 38 ATOM 37 C LIG 1 -9.467 -0.327 0.375 0.00 0.00 +0.055 C ATOM 38 C LIG 1 -8.754 1.024 0.504 0.00 0.00 +0.107 C ATOM 39 C LIG 1 -9.061 1.711 1.839 0.00 0.00 +0.055 C ATOM 40 C LIG 1 -9.226 1.937 -0.638 0.00 0.00 +0.055 C ENDBRANCH 36 38 ENDBRANCH 1 36 TORSDOF 5