REMARK Name = BDB010423 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.122 -1.034 -1.464 0.00 0.00 +0.149 A ATOM 2 C LIG 1 0.191 -0.828 -1.046 0.00 0.00 +0.129 A ATOM 3 C LIG 1 1.214 -1.602 -1.574 0.00 0.00 +0.185 A ATOM 4 N LIG 1 2.422 -1.284 -1.033 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 2.180 -0.320 -0.179 0.00 0.00 +0.201 A ATOM 6 N LIG 1 1.038 -2.560 -2.496 0.00 0.00 -0.203 NA ATOM 7 C LIG 1 -0.236 -2.671 -2.871 0.00 0.00 +0.203 A ATOM 8 N LIG 1 0.845 0.038 -0.195 0.00 0.00 -0.307 N ATOM 9 N LIG 1 -1.304 -1.973 -2.416 0.00 0.00 -0.208 NA ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -0.552 -3.685 -3.901 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -1.821 -3.808 -4.325 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -2.614 -3.269 -4.021 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -1.835 -4.782 -5.243 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -2.815 -5.178 -5.853 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -0.557 -5.264 -5.382 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 0.261 -4.511 -4.477 0.00 0.00 -0.051 NA ENDBRANCH 7 10 BRANCH 5 17 ATOM 17 N LIG 1 3.078 0.287 0.635 0.00 0.00 -0.297 N ATOM 18 C LIG 1 3.140 -0.122 2.062 0.00 0.00 +0.087 C ATOM 19 C LIG 1 4.459 0.520 2.514 0.00 0.00 +0.025 C ATOM 20 C LIG 1 5.371 0.324 1.316 0.00 0.00 +0.021 C ATOM 21 C LIG 1 4.443 0.478 0.114 0.00 0.00 +0.108 C BRANCH 18 22 ATOM 22 C LIG 1 3.117 -1.651 2.248 0.00 0.00 +0.112 C BRANCH 22 23 ATOM 23 S LIG 1 2.987 -2.085 4.016 0.00 0.00 -0.045 S ATOM 24 O LIG 1 1.521 -1.525 4.554 0.00 0.00 -0.162 OA ATOM 25 C LIG 1 2.832 -3.869 3.752 0.00 0.00 +0.106 C ENDBRANCH 22 23 ENDBRANCH 18 22 ENDBRANCH 5 17 BRANCH 1 26 ATOM 26 N LIG 1 -2.206 -0.329 -0.965 0.00 0.00 -0.324 N ATOM 27 H LIG 1 -2.092 -0.034 -0.005 0.00 0.00 +0.148 HD BRANCH 26 29 ATOM 28 C LIG 1 -4.496 0.414 -1.101 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -3.564 -0.786 -1.275 0.00 0.00 +0.072 C BRANCH 29 30 ATOM 30 C LIG 1 -3.953 -1.988 -0.394 0.00 0.00 +0.009 C ATOM 31 C LIG 1 -5.406 -2.526 -0.457 0.00 0.00 +0.005 C ATOM 32 C LIG 1 -5.676 -1.865 0.905 0.00 0.00 +0.001 C ATOM 33 C LIG 1 -4.156 -1.798 1.133 0.00 0.00 +0.005 C ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 1 26 BRANCH 8 34 ATOM 34 C LIG 1 0.270 1.179 0.497 0.00 0.00 +0.128 C BRANCH 34 35 ATOM 35 C LIG 1 -0.089 2.361 -0.432 0.00 0.00 +0.009 C ATOM 36 C LIG 1 1.150 3.065 -1.012 0.00 0.00 +0.005 C ATOM 37 C LIG 1 1.916 3.890 0.023 0.00 0.00 +0.003 C ATOM 38 C LIG 1 1.026 4.886 0.780 0.00 0.00 -0.014 C ATOM 39 C LIG 1 0.653 6.086 -0.097 0.00 0.00 +0.007 C ATOM 40 C LIG 1 -0.221 4.193 1.347 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -0.981 3.377 0.301 0.00 0.00 +0.005 C ENDBRANCH 34 35 ENDBRANCH 8 34 TORSDOF 9