REMARK Name = BDB045637 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.210 0.196 0.438 0.00 0.00 +0.164 A ATOM 2 S LIG 1 -1.423 0.945 1.417 0.00 0.00 -0.052 S ATOM 3 C LIG 1 -2.632 -0.049 0.713 0.00 0.00 +0.041 A ATOM 4 C LIG 1 -2.035 -0.867 -0.227 0.00 0.00 +0.129 A ATOM 5 N LIG 1 -0.675 -0.711 -0.391 0.00 0.00 -0.232 NA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -4.033 0.022 1.135 0.00 0.00 -0.010 A ATOM 7 C LIG 1 -4.775 -1.159 1.300 0.00 0.00 +0.011 A ATOM 8 C LIG 1 -6.118 -1.114 1.688 0.00 0.00 +0.025 A ATOM 9 C LIG 1 -6.737 0.114 1.911 0.00 0.00 +0.048 A ATOM 10 C LIG 1 -6.016 1.294 1.751 0.00 0.00 +0.025 A ATOM 11 C LIG 1 -4.673 1.249 1.365 0.00 0.00 +0.011 A BRANCH 9 12 ATOM 12 N LIG 1 -8.114 0.141 2.262 0.00 0.00 -0.216 N ATOM 13 H LIG 1 -8.498 -0.664 2.755 0.00 0.00 +0.174 HD BRANCH 12 14 ATOM 14 S LIG 1 -9.231 0.805 1.181 0.00 0.00 +0.072 S ATOM 15 O LIG 1 -8.901 2.192 0.937 0.00 0.00 -0.150 OA ATOM 16 O LIG 1 -10.539 0.420 1.671 0.00 0.00 -0.150 OA BRANCH 14 17 ATOM 17 C LIG 1 -8.931 -0.110 -0.315 0.00 0.00 +0.108 A ATOM 18 C LIG 1 -8.094 0.422 -1.300 0.00 0.00 +0.029 A ATOM 19 C LIG 1 -7.868 -0.299 -2.471 0.00 0.00 +0.002 A ATOM 20 C LIG 1 -8.486 -1.536 -2.661 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -9.338 -2.055 -1.683 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -9.568 -1.341 -0.507 0.00 0.00 +0.029 A ENDBRANCH 14 17 ENDBRANCH 12 14 ENDBRANCH 9 12 ENDBRANCH 3 6 BRANCH 1 23 ATOM 23 N LIG 1 1.071 0.622 0.549 0.00 0.00 -0.279 N ATOM 24 H LIG 1 1.244 1.292 1.286 0.00 0.00 +0.155 HD BRANCH 23 30 ATOM 25 C LIG 1 4.551 -0.359 -0.028 0.00 0.00 +0.127 A ATOM 26 N LIG 1 4.431 -1.693 -0.115 0.00 0.00 -0.218 NA ATOM 27 C LIG 1 3.207 -2.228 0.025 0.00 0.00 +0.130 A ATOM 28 C LIG 1 3.090 -3.717 -0.047 0.00 0.00 +0.088 C ATOM 29 N LIG 1 2.091 -1.531 0.271 0.00 0.00 -0.217 NA ATOM 30 C LIG 1 2.201 -0.199 0.333 0.00 0.00 +0.130 A ATOM 31 C LIG 1 3.430 0.424 0.182 0.00 0.00 +0.087 A BRANCH 25 35 ATOM 32 N LIG 1 8.678 0.908 0.217 0.00 0.00 -0.300 NA ATOM 33 C LIG 1 7.618 1.292 1.161 0.00 0.00 +0.103 C ATOM 34 C LIG 1 6.187 1.403 0.577 0.00 0.00 +0.122 C ATOM 35 N LIG 1 5.807 0.212 -0.199 0.00 0.00 -0.313 N ATOM 36 C LIG 1 6.901 -0.704 -0.567 0.00 0.00 +0.122 C ATOM 37 C LIG 1 8.169 0.108 -0.912 0.00 0.00 +0.103 C BRANCH 32 39 ATOM 38 C LIG 1 8.910 3.196 -0.864 0.00 0.00 +0.020 C ATOM 39 C LIG 1 9.568 1.995 -0.191 0.00 0.00 +0.081 C ENDBRANCH 32 39 ENDBRANCH 25 35 ENDBRANCH 23 30 ENDBRANCH 1 23 TORSDOF 8