REMARK Name = BDB055013 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.374 0.160 -1.625 0.00 0.00 +0.016 A ATOM 2 C LIG 1 1.311 -0.239 -2.438 0.00 0.00 +0.017 A ATOM 3 C LIG 1 0.075 -0.586 -1.877 0.00 0.00 +0.024 A ATOM 4 C LIG 1 -0.114 -0.535 -0.496 0.00 0.00 +0.033 A ATOM 5 C LIG 1 0.950 -0.123 0.317 0.00 0.00 +0.024 A ATOM 6 C LIG 1 2.184 0.227 -0.243 0.00 0.00 +0.017 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -1.320 -0.877 0.150 0.00 0.00 -0.284 N ATOM 8 H LIG 1 -1.315 -0.792 1.157 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -2.509 -1.289 -0.436 0.00 0.00 +0.231 C ATOM 10 O LIG 1 -2.725 -1.408 -1.639 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -3.603 -1.587 0.604 0.00 0.00 +0.180 C BRANCH 11 12 ATOM 12 N LIG 1 -4.566 -0.481 0.694 0.00 0.00 -0.292 NA ATOM 13 C LIG 1 -5.717 -0.804 1.551 0.00 0.00 +0.111 C ATOM 14 C LIG 1 -6.204 0.548 2.055 0.00 0.00 +0.146 C ATOM 15 C LIG 1 -5.284 1.581 1.436 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -4.016 0.781 1.186 0.00 0.00 +0.087 C BRANCH 14 17 ATOM 17 S LIG 1 -7.952 0.813 1.946 0.00 0.00 -0.022 S ATOM 18 O LIG 1 -8.559 -0.437 2.377 0.00 0.00 -0.174 OA ATOM 19 O LIG 1 -8.214 2.011 2.728 0.00 0.00 -0.174 OA BRANCH 17 20 ATOM 20 C LIG 1 -8.521 1.146 0.220 0.00 0.00 +0.080 C ATOM 21 C LIG 1 -8.370 2.636 -0.128 0.00 0.00 +0.035 C ATOM 22 C LIG 1 -7.803 0.275 -0.810 0.00 0.00 +0.035 C ATOM 23 C LIG 1 -10.029 0.813 0.166 0.00 0.00 +0.035 C ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 24 ATOM 24 S LIG 1 3.933 0.607 -2.358 0.00 0.00 -0.048 S BRANCH 24 31 ATOM 25 C LIG 1 7.086 -1.054 -0.797 0.00 0.00 +0.153 A ATOM 26 C LIG 1 6.676 -2.435 -0.756 0.00 0.00 +0.105 A ATOM 27 N LIG 1 5.432 -2.747 -1.217 0.00 0.00 -0.234 N ATOM 28 C LIG 1 5.227 -4.094 -1.092 0.00 0.00 +0.113 A ATOM 29 C LIG 1 6.361 -4.654 -0.544 0.00 0.00 +0.022 A ATOM 30 N LIG 1 4.557 -1.870 -1.711 0.00 0.00 -0.139 NA ATOM 31 C LIG 1 4.991 -0.650 -1.713 0.00 0.00 +0.214 A ATOM 32 C LIG 1 7.284 -3.599 -0.327 0.00 0.00 +0.033 A ATOM 33 N LIG 1 6.215 -0.220 -1.277 0.00 0.00 -0.203 NA BRANCH 25 34 ATOM 34 N LIG 1 8.347 -0.706 -0.348 0.00 0.00 -0.281 N ATOM 35 H LIG 1 8.953 -1.470 -0.098 0.00 0.00 +0.155 HD BRANCH 34 41 ATOM 36 C LIG 1 11.477 3.050 0.371 0.00 0.00 +0.065 C ATOM 37 C LIG 1 10.321 2.172 0.090 0.00 0.00 +0.035 A ATOM 38 N LIG 1 9.094 2.661 -0.258 0.00 0.00 -0.280 N ATOM 39 H LIG 1 8.809 3.629 -0.372 0.00 0.00 +0.189 HD ATOM 40 N LIG 1 8.175 1.710 -0.460 0.00 0.00 -0.158 NA ATOM 41 C LIG 1 8.818 0.557 -0.265 0.00 0.00 +0.146 A ATOM 42 C LIG 1 10.170 0.803 0.098 0.00 0.00 +0.068 A ENDBRANCH 34 41 ENDBRANCH 25 34 ENDBRANCH 24 31 ENDBRANCH 1 24 TORSDOF 9