REMARK Name = BDB000391 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.732 2.345 -0.825 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.625 3.420 -1.277 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 1.129 4.296 -1.402 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 2.009 3.158 -2.189 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -0.651 2.453 -1.508 0.00 0.00 +0.025 C BRANCH 5 6 ATOM 6 C LIG 1 -1.767 3.235 -0.740 0.00 0.00 -0.003 C BRANCH 6 7 ATOM 7 C LIG 1 -1.458 4.767 -0.601 0.00 0.00 -0.014 C ATOM 8 C LIG 1 -2.689 5.687 -0.632 0.00 0.00 +0.007 C ATOM 9 C LIG 1 -0.710 5.072 0.708 0.00 0.00 +0.007 C ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 C LIG 1 -3.136 2.963 -1.435 0.00 0.00 +0.039 C BRANCH 10 11 ATOM 11 C LIG 1 -3.547 1.509 -1.516 0.00 0.00 -0.043 A ATOM 12 C LIG 1 -3.759 0.756 -0.355 0.00 0.00 +0.053 A ATOM 13 C LIG 1 -4.137 -0.587 -0.448 0.00 0.00 +0.162 A ATOM 14 C LIG 1 -4.290 -1.211 -1.694 0.00 0.00 +0.162 A ATOM 15 C LIG 1 -4.087 -0.457 -2.850 0.00 0.00 +0.049 A ATOM 16 C LIG 1 -3.727 0.893 -2.762 0.00 0.00 +0.007 A BRANCH 14 17 ATOM 17 O LIG 1 -4.626 -2.538 -1.671 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 -5.061 -3.117 -2.893 0.00 0.00 +0.277 C ENDBRANCH 14 17 BRANCH 13 19 ATOM 19 O LIG 1 -4.316 -1.328 0.694 0.00 0.00 -0.488 OA BRANCH 19 20 ATOM 20 C LIG 1 -5.476 -0.895 1.416 0.00 0.00 +0.231 C BRANCH 20 21 ATOM 21 C LIG 1 -5.986 -2.058 2.265 0.00 0.00 +0.069 C BRANCH 21 22 ATOM 22 C LIG 1 -6.617 -3.159 1.414 0.00 0.00 +0.163 C BRANCH 22 23 ATOM 23 O LIG 1 -7.795 -2.700 0.749 0.00 0.00 -0.383 OA ATOM 24 C LIG 1 -8.963 -2.800 1.552 0.00 0.00 +0.193 C ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 13 19 ENDBRANCH 10 11 ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 1 25 ATOM 25 C LIG 1 1.397 0.961 -1.125 0.00 0.00 +0.132 C BRANCH 25 26 ATOM 26 O LIG 1 1.620 0.826 -2.534 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 0.750 0.773 -2.964 0.00 0.00 +0.210 HD ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 2.737 0.786 -0.392 0.00 0.00 +0.045 C BRANCH 28 29 ATOM 29 C LIG 1 3.185 -0.685 -0.252 0.00 0.00 +0.074 C ATOM 30 C LIG 1 3.493 -1.359 -1.589 0.00 0.00 +0.017 C BRANCH 29 33 ATOM 31 N LIG 1 4.669 -2.054 1.117 0.00 0.00 -0.314 N ATOM 32 H LIG 1 3.941 -2.750 1.012 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 4.412 -0.778 0.656 0.00 0.00 +0.216 C ATOM 34 O LIG 1 5.126 0.178 0.937 0.00 0.00 -0.276 OA BRANCH 31 35 ATOM 35 C LIG 1 5.712 -2.314 2.098 0.00 0.00 +0.127 C BRANCH 35 36 ATOM 36 C LIG 1 7.109 -2.087 1.547 0.00 0.00 +0.184 C BRANCH 36 37 ATOM 37 S LIG 1 8.327 -2.664 2.707 0.00 0.00 -0.030 S ATOM 38 O LIG 1 8.266 -4.114 2.720 0.00 0.00 -0.174 OA ATOM 39 O LIG 1 8.182 -1.905 3.934 0.00 0.00 -0.174 OA BRANCH 37 41 ATOM 40 C LIG 1 11.061 -2.577 2.772 0.00 0.00 +0.028 C ATOM 41 C LIG 1 9.863 -2.184 1.933 0.00 0.00 +0.162 C ENDBRANCH 37 41 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 21