REMARK Name = BDB059032 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.329 3.153 1.098 0.00 0.00 +0.143 A ATOM 2 C LIG 1 0.616 1.786 0.913 0.00 0.00 +0.076 A ATOM 3 C LIG 1 -0.392 0.847 1.113 0.00 0.00 +0.029 A ATOM 4 C LIG 1 -1.679 1.261 1.477 0.00 0.00 +0.025 A ATOM 5 C LIG 1 -1.995 2.613 1.630 0.00 0.00 +0.036 A ATOM 6 C LIG 1 -0.964 3.553 1.463 0.00 0.00 +0.070 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 1.940 1.458 0.545 0.00 0.00 -0.278 N ATOM 8 H LIG 1 2.534 2.272 0.446 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 2.476 0.216 0.248 0.00 0.00 +0.255 C ATOM 10 O LIG 1 1.820 -0.822 0.229 0.00 0.00 -0.269 OA BRANCH 9 11 ATOM 11 C LIG 1 3.909 0.251 -0.060 0.00 0.00 +0.075 A ATOM 12 S LIG 1 4.619 -1.103 -0.840 0.00 0.00 -0.084 S ATOM 13 C LIG 1 6.189 -0.400 -0.856 0.00 0.00 +0.016 A ATOM 14 C LIG 1 6.153 0.861 -0.289 0.00 0.00 +0.016 A ATOM 15 C LIG 1 4.857 1.229 0.180 0.00 0.00 +0.021 A BRANCH 13 16 ATOM 16 C LIG 1 7.317 -1.067 -1.448 0.00 0.00 -0.038 C ATOM 17 C LIG 1 8.200 -0.389 -2.483 0.00 0.00 +0.036 C ATOM 18 C LIG 1 9.090 -1.352 -3.270 0.00 0.00 +0.005 C ATOM 19 C LIG 1 9.776 -2.339 -2.336 0.00 0.00 +0.004 C ATOM 20 C LIG 1 8.749 -3.146 -1.546 0.00 0.00 +0.027 C ATOM 21 C LIG 1 7.596 -2.326 -1.044 0.00 0.00 -0.022 C ENDBRANCH 13 16 ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 1 23 ATOM 22 C LIG 1 1.141 5.400 1.045 0.00 0.00 +0.277 C ATOM 23 O LIG 1 1.392 4.008 0.900 0.00 0.00 -0.493 OA ENDBRANCH 1 23 BRANCH 5 24 ATOM 24 N LIG 1 -3.270 3.062 2.036 0.00 0.00 -0.297 N ATOM 25 H LIG 1 -3.372 4.070 1.997 0.00 0.00 +0.154 HD BRANCH 24 26 ATOM 26 C LIG 1 -4.538 2.445 1.863 0.00 0.00 +0.164 A ATOM 27 C LIG 1 -5.630 3.021 2.483 0.00 0.00 +0.181 A ATOM 28 F LIG 1 -5.528 4.154 3.192 0.00 0.00 -0.200 F ATOM 29 C LIG 1 -6.834 2.389 2.326 0.00 0.00 +0.156 A ATOM 30 N LIG 1 -6.984 1.259 1.610 0.00 0.00 -0.220 NA ATOM 31 C LIG 1 -5.886 0.742 1.030 0.00 0.00 +0.220 A ATOM 32 N LIG 1 -4.673 1.311 1.147 0.00 0.00 -0.196 NA BRANCH 31 33 ATOM 33 N LIG 1 -6.019 -0.404 0.262 0.00 0.00 -0.297 N ATOM 34 C LIG 1 -7.170 -1.251 0.591 0.00 0.00 +0.126 C ATOM 35 C LIG 1 -7.047 -2.697 0.031 0.00 0.00 +0.068 C ATOM 36 C LIG 1 -6.426 -3.665 1.045 0.00 0.00 +0.025 C ATOM 37 N LIG 1 -6.371 -2.794 -1.279 0.00 0.00 -0.308 NA ATOM 38 H LIG 1 -6.980 -2.319 -1.950 0.00 0.00 +0.123 HD ATOM 39 C LIG 1 -5.078 -2.066 -1.315 0.00 0.00 +0.068 C ATOM 40 C LIG 1 -3.940 -3.078 -1.452 0.00 0.00 +0.025 C ATOM 41 C LIG 1 -4.789 -1.070 -0.159 0.00 0.00 +0.126 C ENDBRANCH 31 33 ENDBRANCH 24 26 ENDBRANCH 5 24 TORSDOF 7