REMARK Name = BDB031726 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.376 1.885 1.531 0.00 0.00 -0.041 A ATOM 2 C LIG 1 2.670 2.851 0.789 0.00 0.00 +0.031 A ATOM 3 C LIG 1 1.325 2.611 0.482 0.00 0.00 +0.068 A ATOM 4 C LIG 1 0.643 1.471 0.884 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -0.683 1.628 0.369 0.00 0.00 +0.153 A ATOM 6 N LIG 1 -0.796 2.767 -0.320 0.00 0.00 -0.157 NA ATOM 7 C LIG 1 1.336 0.510 1.643 0.00 0.00 +0.014 A ATOM 8 N LIG 1 0.407 3.343 -0.216 0.00 0.00 -0.275 N ATOM 9 H LIG 1 0.543 4.244 -0.660 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 2.685 0.737 1.957 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 5.004 -1.516 -1.237 0.00 0.00 +0.120 A ATOM 12 C LIG 1 4.926 -0.273 -0.593 0.00 0.00 +0.052 A ATOM 13 C LIG 1 5.743 -0.016 0.498 0.00 0.00 -0.007 A ATOM 14 C LIG 1 5.926 1.174 1.398 0.00 0.00 +0.081 C ATOM 15 C LIG 1 4.827 2.089 1.900 0.00 0.00 +0.040 C ATOM 16 C LIG 1 7.032 0.754 2.339 0.00 0.00 +0.228 C ATOM 17 N LIG 1 7.386 -0.539 2.000 0.00 0.00 -0.284 N ATOM 18 H LIG 1 8.112 -1.048 2.479 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 7.505 1.446 3.225 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 5.831 2.578 0.875 0.00 0.00 +0.031 C ATOM 21 C LIG 1 6.642 -1.008 0.915 0.00 0.00 +0.038 A ATOM 22 C LIG 1 6.748 -2.241 0.307 0.00 0.00 +0.027 A ATOM 23 C LIG 1 5.910 -2.493 -0.785 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 4.166 -2.897 -2.987 0.00 0.00 +0.277 C ATOM 25 O LIG 1 4.146 -1.655 -2.295 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 -1.636 0.683 0.552 0.00 0.00 -0.281 N ATOM 27 H LIG 1 -1.397 -0.134 1.101 0.00 0.00 +0.155 HD BRANCH 26 28 ATOM 28 C LIG 1 -3.042 0.793 0.413 0.00 0.00 +0.148 A ATOM 29 C LIG 1 -3.809 -0.372 0.330 0.00 0.00 +0.121 A ATOM 30 CL LIG 1 -3.060 -1.927 0.531 0.00 0.00 -0.076 Cl ATOM 31 C LIG 1 -5.191 -0.231 0.152 0.00 0.00 +0.145 A ATOM 32 N LIG 1 -5.760 0.987 0.086 0.00 0.00 -0.219 NA ATOM 33 C LIG 1 -4.943 2.046 0.172 0.00 0.00 +0.225 A ATOM 34 N LIG 1 -3.619 2.006 0.327 0.00 0.00 -0.219 NA BRANCH 31 35 ATOM 35 N LIG 1 -6.038 -1.344 0.029 0.00 0.00 -0.311 N ATOM 36 C LIG 1 -7.389 -1.209 0.602 0.00 0.00 +0.129 C ATOM 37 C LIG 1 -8.378 -0.482 -0.285 0.00 0.00 +0.185 C ATOM 38 S LIG 1 -8.447 -1.247 -1.878 0.00 0.00 -0.028 S ATOM 39 O LIG 1 -9.112 -0.332 -2.787 0.00 0.00 -0.174 OA ATOM 40 O LIG 1 -8.947 -2.600 -1.714 0.00 0.00 -0.174 OA ATOM 41 C LIG 1 -6.743 -1.337 -2.349 0.00 0.00 +0.185 C ATOM 42 C LIG 1 -5.956 -2.044 -1.265 0.00 0.00 +0.129 C ENDBRANCH 31 35 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 5