REMARK Name = BDB031172 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.359 1.449 1.329 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -2.172 2.258 0.235 0.00 0.00 -0.287 N ATOM 3 C LIG 1 -2.005 1.898 -1.172 0.00 0.00 +0.144 C ATOM 4 C LIG 1 -2.674 3.078 -1.877 0.00 0.00 +0.063 C ATOM 5 C LIG 1 -2.278 4.286 -1.021 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -2.105 3.705 0.391 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -2.265 1.897 2.478 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -0.535 1.808 -1.506 0.00 0.00 +0.128 A ATOM 9 N LIG 1 0.289 0.799 -1.062 0.00 0.00 -0.340 N ATOM 10 H LIG 1 0.022 0.018 -0.467 0.00 0.00 +0.167 HD ATOM 11 C LIG 1 1.553 1.011 -1.571 0.00 0.00 +0.066 A ATOM 12 C LIG 1 1.425 2.175 -2.300 0.00 0.00 +0.139 A ATOM 13 N LIG 1 0.146 2.659 -2.250 0.00 0.00 -0.238 NA BRANCH 11 14 ATOM 14 C LIG 1 2.699 0.136 -1.343 0.00 0.00 -0.000 A ATOM 15 C LIG 1 2.897 -0.493 -0.109 0.00 0.00 +0.010 A ATOM 16 C LIG 1 4.002 -1.326 0.101 0.00 0.00 +0.010 A ATOM 17 C LIG 1 4.934 -1.543 -0.920 0.00 0.00 -0.010 A ATOM 18 C LIG 1 4.739 -0.913 -2.155 0.00 0.00 +0.010 A ATOM 19 C LIG 1 3.635 -0.079 -2.362 0.00 0.00 +0.010 A BRANCH 17 20 ATOM 20 C LIG 1 6.083 -2.424 -0.716 0.00 0.00 +0.042 A ATOM 21 C LIG 1 6.455 -3.583 -1.384 0.00 0.00 +0.053 A ATOM 22 C LIG 1 5.725 -4.251 -2.496 0.00 0.00 +0.067 C ATOM 23 N LIG 1 7.637 -4.162 -0.942 0.00 0.00 -0.252 NA ATOM 24 C LIG 1 8.137 -3.449 0.041 0.00 0.00 +0.156 A ATOM 25 S LIG 1 7.245 -2.063 0.499 0.00 0.00 -0.075 S ENDBRANCH 17 20 ENDBRANCH 11 14 ENDBRANCH 3 8 BRANCH 5 26 ATOM 26 O LIG 1 -3.316 5.259 -1.076 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 -3.012 6.034 -0.573 0.00 0.00 +0.210 HD ENDBRANCH 5 26 BRANCH 1 28 ATOM 28 C LIG 1 -2.759 -0.033 1.113 0.00 0.00 +0.164 C BRANCH 28 31 ATOM 29 C LIG 1 -0.094 -1.833 3.118 0.00 0.00 +0.109 C ATOM 30 C LIG 1 -0.778 -1.259 1.908 0.00 0.00 +0.211 C ATOM 31 N LIG 1 -2.047 -0.791 2.148 0.00 0.00 -0.304 N ATOM 32 H LIG 1 -2.230 -0.488 3.100 0.00 0.00 +0.149 HD ATOM 33 O LIG 1 -0.239 -1.193 0.807 0.00 0.00 -0.276 OA ENDBRANCH 28 31 BRANCH 28 34 ATOM 34 C LIG 1 -4.303 -0.273 1.179 0.00 0.00 -0.011 C ATOM 35 C LIG 1 -5.031 0.502 0.065 0.00 0.00 +0.013 C ATOM 36 C LIG 1 -4.913 0.146 2.532 0.00 0.00 +0.013 C ATOM 37 C LIG 1 -4.591 -1.776 0.966 0.00 0.00 +0.013 C ENDBRANCH 28 34 ENDBRANCH 1 28 TORSDOF 7