REMARK Name = BDB036654 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.194 -1.290 -1.654 0.00 0.00 +0.142 A ATOM 2 C LIG 1 3.521 -0.170 -0.840 0.00 0.00 +0.078 A ATOM 3 C LIG 1 2.608 0.888 -0.707 0.00 0.00 +0.076 A ATOM 4 C LIG 1 1.403 0.769 -1.395 0.00 0.00 +0.171 A ATOM 5 C LIG 1 1.052 -0.307 -2.186 0.00 0.00 +0.068 A ATOM 6 C LIG 1 -0.246 0.026 -2.656 0.00 0.00 +0.188 A ATOM 7 N LIG 1 -0.642 1.213 -2.188 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 0.396 1.680 -1.402 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 1.964 -1.369 -2.330 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 3.892 -3.429 -2.472 0.00 0.00 +0.277 C ATOM 11 O LIG 1 4.178 -2.254 -1.724 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 4.763 -0.193 -0.152 0.00 0.00 -0.297 N ATOM 13 H LIG 1 5.420 -0.816 -0.626 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 5.177 0.504 0.930 0.00 0.00 +0.119 A ATOM 15 N LIG 1 4.339 0.996 1.896 0.00 0.00 -0.264 N ATOM 16 H LIG 1 3.333 0.903 1.946 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 4.973 1.636 2.895 0.00 0.00 -0.177 NA ATOM 18 C LIG 1 6.262 1.503 2.576 0.00 0.00 +0.068 A ATOM 19 C LIG 1 6.447 0.788 1.375 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 7.385 2.087 3.478 0.00 0.00 +0.040 C ATOM 21 C LIG 1 8.691 1.354 3.642 0.00 0.00 +0.010 C ATOM 22 C LIG 1 8.646 2.639 2.865 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 23 ATOM 23 N LIG 1 -1.010 -0.789 -3.481 0.00 0.00 -0.196 N ATOM 24 H LIG 1 -0.732 -1.753 -3.629 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 -2.640 -0.539 -3.789 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -3.108 -1.764 -4.410 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -2.749 0.722 -4.490 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -3.389 -0.458 -2.188 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -4.258 0.573 -1.837 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -4.818 0.614 -0.550 0.00 0.00 +0.059 A ATOM 31 C LIG 1 -4.502 -0.346 0.429 0.00 0.00 +0.026 A ATOM 32 C LIG 1 -3.629 -1.381 0.048 0.00 0.00 +0.059 A ATOM 33 C LIG 1 -3.104 -1.457 -1.249 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 -5.070 -0.278 1.790 0.00 0.00 +0.160 A ATOM 35 N LIG 1 -5.861 0.772 2.090 0.00 0.00 -0.232 NA ATOM 36 C LIG 1 -6.372 0.826 3.338 0.00 0.00 +0.042 A ATOM 37 C LIG 1 -7.252 1.993 3.671 0.00 0.00 +0.066 C ATOM 38 C LIG 1 -6.110 -0.142 4.284 0.00 0.00 +0.043 A ATOM 39 C LIG 1 -5.294 -1.173 3.884 0.00 0.00 +0.115 A ATOM 40 N LIG 1 -4.762 -1.267 2.652 0.00 0.00 -0.236 NA ENDBRANCH 31 34 BRANCH 29 41 ATOM 41 O LIG 1 -4.684 1.494 -2.752 0.00 0.00 -0.493 OA ATOM 42 C LIG 1 -4.146 2.790 -2.479 0.00 0.00 +0.277 C ENDBRANCH 29 41 BRANCH 33 43 ATOM 43 O LIG 1 -2.261 -2.495 -1.562 0.00 0.00 -0.493 OA ATOM 44 C LIG 1 -2.973 -3.736 -1.607 0.00 0.00 +0.277 C ENDBRANCH 33 43 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 10