REMARK Name = BDB021617 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.590 2.316 0.790 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 1.114 1.895 -0.267 0.00 0.00 +0.250 C ATOM 3 N LIG 1 1.843 1.984 -1.446 0.00 0.00 -0.292 N ATOM 4 C LIG 1 1.322 1.570 -2.740 0.00 0.00 +0.149 C ATOM 5 C LIG 1 -0.003 2.258 -3.002 0.00 0.00 +0.248 C ATOM 6 O LIG 1 -1.090 1.460 -2.566 0.00 0.00 -0.490 OA ATOM 7 C LIG 1 -1.161 1.080 -1.256 0.00 0.00 +0.136 A ATOM 8 C LIG 1 -2.384 0.418 -1.002 0.00 0.00 +0.092 A ATOM 9 C LIG 1 -2.709 -0.071 0.260 0.00 0.00 +0.124 A ATOM 10 C LIG 1 -1.802 0.110 1.294 0.00 0.00 +0.046 A ATOM 11 C LIG 1 -0.587 0.757 1.059 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.236 1.248 -0.218 0.00 0.00 +0.079 A ENDROOT BRANCH 3 13 ATOM 13 C LIG 1 3.205 2.543 -1.402 0.00 0.00 +0.140 C BRANCH 13 14 ATOM 14 C LIG 1 4.323 1.485 -1.269 0.00 0.00 +0.146 C BRANCH 14 15 ATOM 15 O LIG 1 4.220 0.560 -2.362 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 3.502 -0.054 -2.130 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 4.295 0.755 0.100 0.00 0.00 +0.117 C BRANCH 17 18 ATOM 18 N LIG 1 5.453 -0.084 0.469 0.00 0.00 -0.295 NA ATOM 19 C LIG 1 6.649 0.716 0.780 0.00 0.00 +0.120 C ATOM 20 C LIG 1 7.858 -0.123 1.144 0.00 0.00 -0.030 A ATOM 21 C LIG 1 7.932 -1.479 0.780 0.00 0.00 -0.042 A ATOM 22 C LIG 1 9.072 -2.227 1.101 0.00 0.00 +0.004 A ATOM 23 C LIG 1 10.146 -1.625 1.757 0.00 0.00 +0.000 A ATOM 24 C LIG 1 10.085 -0.277 2.103 0.00 0.00 +0.000 A ATOM 25 C LIG 1 6.756 -2.140 0.104 0.00 0.00 +0.051 C ATOM 26 C LIG 1 8.948 0.472 1.796 0.00 0.00 +0.005 A ATOM 27 C LIG 1 5.781 -1.125 -0.509 0.00 0.00 +0.089 C ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 13 14 ENDBRANCH 3 13 BRANCH 9 28 ATOM 28 O LIG 1 -3.859 -0.713 0.617 0.00 0.00 -0.489 OA BRANCH 28 29 ATOM 29 C LIG 1 -4.808 -1.083 -0.397 0.00 0.00 +0.176 C ATOM 30 C LIG 1 -5.557 -2.330 0.114 0.00 0.00 +0.063 C ATOM 31 C LIG 1 -6.773 -2.001 1.000 0.00 0.00 +0.061 C ATOM 32 N LIG 1 -7.650 -1.131 0.192 0.00 0.00 -0.294 NA ATOM 33 C LIG 1 -6.960 0.169 0.276 0.00 0.00 +0.061 C ATOM 34 C LIG 1 -6.525 0.287 1.739 0.00 0.00 +0.020 C ATOM 35 C LIG 1 -6.410 -1.157 2.223 0.00 0.00 +0.020 C ATOM 36 C LIG 1 -5.765 0.087 -0.694 0.00 0.00 +0.063 C BRANCH 32 37 ATOM 37 C LIG 1 -9.039 -1.111 0.691 0.00 0.00 +0.118 C BRANCH 37 38 ATOM 38 C LIG 1 -10.025 -0.411 -0.251 0.00 0.00 +0.228 C ATOM 39 F LIG 1 -10.119 -1.097 -1.422 0.00 0.00 -0.248 F ENDBRANCH 37 38 ENDBRANCH 32 37 ENDBRANCH 28 29 ENDBRANCH 9 28 TORSDOF 9