REMARK Name = BDB057022 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.151 0.532 -0.300 0.00 0.00 +0.091 A ATOM 2 S LIG 1 -0.114 2.157 -0.788 0.00 0.00 +0.027 S ATOM 3 N LIG 1 -1.768 2.107 -0.771 0.00 0.00 -0.212 NA ATOM 4 C LIG 1 -2.160 0.879 -0.414 0.00 0.00 +0.075 A ATOM 5 C LIG 1 -1.093 -0.044 -0.128 0.00 0.00 +0.058 A ENDROOT BRANCH 1 6 ATOM 6 N LIG 1 1.345 -0.088 -0.114 0.00 0.00 -0.290 N ATOM 7 H LIG 1 1.324 -1.067 0.166 0.00 0.00 +0.154 HD BRANCH 6 11 ATOM 8 C LIG 1 4.483 3.421 -1.122 0.00 0.00 +0.067 C ATOM 9 C LIG 1 4.269 1.992 -0.712 0.00 0.00 +0.057 A ATOM 10 N LIG 1 2.943 1.603 -0.600 0.00 0.00 -0.232 NA ATOM 11 C LIG 1 2.644 0.375 -0.247 0.00 0.00 +0.167 A ATOM 12 C LIG 1 3.734 -0.553 0.021 0.00 0.00 +0.179 A ATOM 13 N LIG 1 5.037 -0.140 -0.098 0.00 0.00 -0.295 N ATOM 14 C LIG 1 5.820 -1.230 0.216 0.00 0.00 +0.076 A ATOM 15 C LIG 1 4.917 -2.238 0.507 0.00 0.00 +0.140 A ATOM 16 N LIG 1 3.617 -1.813 0.384 0.00 0.00 -0.232 NA ATOM 17 C LIG 1 5.303 1.163 -0.473 0.00 0.00 +0.116 A BRANCH 14 18 ATOM 18 C LIG 1 7.364 -1.363 0.254 0.00 0.00 +0.038 A ATOM 19 C LIG 1 8.041 -2.515 0.586 0.00 0.00 +0.115 A ATOM 20 N LIG 1 9.369 -2.214 0.499 0.00 0.00 -0.284 N ATOM 21 H LIG 1 10.165 -2.820 0.674 0.00 0.00 +0.188 HD ATOM 22 N LIG 1 9.604 -0.944 0.133 0.00 0.00 -0.182 NA ATOM 23 C LIG 1 8.380 -0.428 -0.016 0.00 0.00 +0.144 A ENDBRANCH 14 18 ENDBRANCH 6 11 ENDBRANCH 1 6 BRANCH 4 24 ATOM 24 C LIG 1 -3.649 0.587 -0.315 0.00 0.00 +0.155 C BRANCH 24 25 ATOM 25 N LIG 1 -3.997 0.017 1.024 0.00 0.00 -0.289 NA ATOM 26 C LIG 1 -5.365 -0.534 1.028 0.00 0.00 +0.088 C ATOM 27 C LIG 1 -5.892 -0.746 2.445 0.00 0.00 +0.052 C ATOM 28 C LIG 1 -5.995 0.583 3.179 0.00 0.00 +0.168 C ATOM 29 F LIG 1 -7.261 1.069 3.029 0.00 0.00 -0.245 F ATOM 30 C LIG 1 -5.030 1.631 2.646 0.00 0.00 +0.052 C ATOM 31 C LIG 1 -3.760 0.979 2.117 0.00 0.00 +0.088 C ENDBRANCH 24 25 BRANCH 24 32 ATOM 32 C LIG 1 -3.892 -0.321 -1.535 0.00 0.00 +0.064 A ATOM 33 N LIG 1 -3.655 -1.661 -1.431 0.00 0.00 -0.258 NA ATOM 34 C LIG 1 -3.864 -2.424 -2.526 0.00 0.00 +0.111 A ATOM 35 C LIG 1 -4.299 -1.925 -3.741 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -4.532 -0.561 -3.844 0.00 0.00 +0.003 A ATOM 37 C LIG 1 -4.326 0.254 -2.733 0.00 0.00 +0.025 A ENDBRANCH 24 32 ENDBRANCH 4 24 TORSDOF 6