REMARK Name = BDB007322 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.474 0.163 -0.373 0.00 0.00 +0.146 A ATOM 2 C LIG 1 3.165 -0.248 -0.448 0.00 0.00 +0.067 A ATOM 3 N LIG 1 2.617 -1.411 -0.045 0.00 0.00 -0.315 N ATOM 4 H LIG 1 3.189 -2.135 0.393 0.00 0.00 +0.152 HD ATOM 5 C LIG 1 1.274 -1.708 -0.256 0.00 0.00 +0.016 C ATOM 6 C LIG 1 0.811 -3.069 0.208 0.00 0.00 +0.051 C ATOM 7 C LIG 1 -0.696 -3.123 0.424 0.00 0.00 +0.014 C ATOM 8 C LIG 1 -1.434 -2.585 -0.788 0.00 0.00 +0.080 C ATOM 9 C LIG 1 -0.969 -1.189 -1.138 0.00 0.00 +0.162 C ATOM 10 O LIG 1 -1.715 -0.402 -1.719 0.00 0.00 -0.292 OA ATOM 11 C LIG 1 0.441 -0.811 -0.839 0.00 0.00 +0.027 C ATOM 12 C LIG 1 0.884 0.594 -1.262 0.00 0.00 +0.123 C ATOM 13 C LIG 1 2.377 0.757 -1.055 0.00 0.00 +0.007 A ATOM 14 C LIG 1 3.244 1.784 -1.373 0.00 0.00 +0.089 A ATOM 15 N LIG 1 4.499 1.422 -0.943 0.00 0.00 -0.354 N ATOM 16 H LIG 1 5.336 1.984 -1.028 0.00 0.00 +0.166 HD ENDROOT BRANCH 12 17 ATOM 17 C LIG 1 0.142 1.721 -0.590 0.00 0.00 +0.118 A ATOM 18 O LIG 1 -0.393 1.478 0.643 0.00 0.00 -0.452 OA ATOM 19 C LIG 1 -1.029 2.614 1.051 0.00 0.00 +0.169 A ATOM 20 C LIG 1 -0.892 3.589 0.085 0.00 0.00 +0.057 A ATOM 21 C LIG 1 -0.150 3.014 -0.974 0.00 0.00 +0.047 A BRANCH 19 22 ATOM 22 S LIG 1 -1.870 2.695 2.571 0.00 0.00 -0.014 S BRANCH 22 23 ATOM 23 C LIG 1 -3.380 1.998 2.086 0.00 0.00 +0.175 A ATOM 24 N LIG 1 -3.490 1.041 1.115 0.00 0.00 -0.330 N ATOM 25 H LIG 1 -2.743 0.669 0.544 0.00 0.00 +0.168 HD ATOM 26 C LIG 1 -4.813 0.683 1.029 0.00 0.00 +0.109 A ATOM 27 C LIG 1 -5.445 1.476 1.979 0.00 0.00 +0.094 A ATOM 28 C LIG 1 -6.832 1.367 2.149 0.00 0.00 +0.030 A ATOM 29 C LIG 1 -7.533 0.453 1.354 0.00 0.00 +0.006 A ATOM 30 C LIG 1 -6.868 -0.336 0.408 0.00 0.00 +0.048 A ATOM 31 C LIG 1 -5.483 -0.234 0.215 0.00 0.00 +0.145 A ATOM 32 N LIG 1 -4.542 2.279 2.631 0.00 0.00 -0.222 NA BRANCH 31 33 ATOM 33 O LIG 1 -4.745 -0.974 -0.659 0.00 0.00 -0.493 OA ATOM 34 C LIG 1 -5.435 -1.422 -1.820 0.00 0.00 +0.277 C ENDBRANCH 31 33 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 12 17 BRANCH 1 35 ATOM 35 C LIG 1 5.617 -0.526 0.166 0.00 0.00 +0.357 C ATOM 36 O LIG 1 5.608 -1.648 0.657 0.00 0.00 -0.243 OA BRANCH 35 37 ATOM 37 O LIG 1 6.723 0.264 0.043 0.00 0.00 -0.460 OA BRANCH 37 39 ATOM 38 C LIG 1 9.057 0.655 0.362 0.00 0.00 +0.048 C ATOM 39 C LIG 1 7.921 -0.330 0.556 0.00 0.00 +0.229 C ENDBRANCH 37 39 ENDBRANCH 35 37 ENDBRANCH 1 35 TORSDOF 7