REMARK Name = BDB010843 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.281 -0.029 0.827 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.528 1.079 0.442 0.00 0.00 +0.128 A ATOM 3 C LIG 1 -0.682 2.276 1.120 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -0.019 3.286 0.499 0.00 0.00 -0.209 NA ATOM 5 C LIG 1 0.578 2.744 -0.552 0.00 0.00 +0.150 A ATOM 6 N LIG 1 -1.452 2.441 2.205 0.00 0.00 -0.203 NA ATOM 7 C LIG 1 -2.061 1.312 2.566 0.00 0.00 +0.203 A ATOM 8 N LIG 1 0.444 1.358 -0.501 0.00 0.00 -0.321 N ATOM 9 N LIG 1 -2.029 0.111 1.940 0.00 0.00 -0.208 NA ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -2.908 1.357 3.779 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -3.519 0.232 4.187 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -3.467 -0.675 3.755 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -4.213 0.542 5.289 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -4.898 -0.228 5.942 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -4.025 1.875 5.560 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -3.155 2.376 4.536 0.00 0.00 -0.051 NA ENDBRANCH 7 10 BRANCH 1 17 ATOM 17 N LIG 1 -1.305 -1.217 0.104 0.00 0.00 -0.324 N ATOM 18 H LIG 1 -1.317 -1.030 -0.892 0.00 0.00 +0.148 HD BRANCH 17 20 ATOM 19 C LIG 1 -1.605 -3.090 1.642 0.00 0.00 +0.028 C ATOM 20 C LIG 1 -2.242 -2.269 0.516 0.00 0.00 +0.072 C BRANCH 20 21 ATOM 21 C LIG 1 -2.525 -3.197 -0.682 0.00 0.00 +0.009 C ATOM 22 C LIG 1 -3.348 -2.580 -1.851 0.00 0.00 +0.005 C ATOM 23 C LIG 1 -4.609 -3.202 -1.224 0.00 0.00 +0.001 C ATOM 24 C LIG 1 -3.688 -4.219 -0.528 0.00 0.00 +0.005 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 1 17 BRANCH 5 25 ATOM 25 C LIG 1 1.185 3.555 -1.688 0.00 0.00 +0.162 C ATOM 26 C LIG 1 1.539 4.975 -1.228 0.00 0.00 +0.056 C BRANCH 25 27 ATOM 27 C LIG 1 0.238 3.598 -2.877 0.00 0.00 +0.087 A ATOM 28 N LIG 1 0.728 3.196 -4.123 0.00 0.00 -0.249 NA ATOM 29 C LIG 1 -0.222 3.313 -5.026 0.00 0.00 +0.156 A ATOM 30 S LIG 1 -1.737 3.882 -4.463 0.00 0.00 -0.083 S ATOM 31 C LIG 1 -1.087 4.003 -2.883 0.00 0.00 +0.073 A ENDBRANCH 25 27 BRANCH 25 32 ATOM 32 O LIG 1 2.426 2.949 -2.070 0.00 0.00 -0.375 OA ATOM 33 H LIG 1 2.450 3.042 -3.044 0.00 0.00 +0.211 HD ENDBRANCH 25 32 ENDBRANCH 5 25 BRANCH 8 34 ATOM 34 C LIG 1 1.183 0.386 -1.287 0.00 0.00 +0.127 C BRANCH 34 35 ATOM 35 C LIG 1 2.438 -0.248 -0.626 0.00 0.00 +0.009 C ATOM 36 C LIG 1 2.098 -1.429 0.304 0.00 0.00 +0.005 C ATOM 37 C LIG 1 3.155 -1.722 1.373 0.00 0.00 +0.003 C ATOM 38 C LIG 1 4.583 -1.389 0.945 0.00 0.00 -0.014 C ATOM 39 C LIG 1 5.097 -2.369 -0.114 0.00 0.00 +0.007 C ATOM 40 C LIG 1 4.703 0.072 0.477 0.00 0.00 +0.003 C ATOM 41 C LIG 1 3.373 0.731 0.089 0.00 0.00 +0.005 C ENDBRANCH 34 35 ENDBRANCH 8 34 TORSDOF 9