REMARK Name = BDB054956 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.181 0.198 1.724 0.00 0.00 +0.097 A ATOM 2 S LIG 1 0.791 1.912 1.773 0.00 0.00 -0.045 S ATOM 3 C LIG 1 -0.897 1.508 1.634 0.00 0.00 +0.171 A ATOM 4 N LIG 1 -1.905 2.323 1.605 0.00 0.00 -0.250 NA ATOM 5 C LIG 1 -3.069 1.347 1.590 0.00 0.00 +0.165 C ATOM 6 C LIG 1 -2.473 -0.082 1.232 0.00 0.00 +0.148 C ATOM 7 N LIG 1 -1.075 0.155 1.522 0.00 0.00 -0.313 N ATOM 8 C LIG 1 0.095 -0.604 1.593 0.00 0.00 +0.043 A ENDROOT BRANCH 1 15 ATOM 9 C LIG 1 7.601 1.072 -2.135 0.00 0.00 +0.109 C ATOM 10 C LIG 1 6.188 0.659 -2.461 0.00 0.00 +0.213 C ATOM 11 N LIG 1 5.351 0.381 -1.393 0.00 0.00 -0.299 N ATOM 12 C LIG 1 5.769 0.398 0.014 0.00 0.00 +0.126 C ATOM 13 C LIG 1 4.840 -0.414 0.925 0.00 0.00 +0.127 C ATOM 14 N LIG 1 3.433 -0.037 0.785 0.00 0.00 -0.294 N ATOM 15 C LIG 1 2.589 -0.235 1.866 0.00 0.00 +0.255 C ATOM 16 O LIG 1 2.953 -0.770 2.912 0.00 0.00 -0.269 OA ATOM 17 C LIG 1 3.014 0.470 -0.531 0.00 0.00 +0.127 C ATOM 18 C LIG 1 3.954 0.034 -1.663 0.00 0.00 +0.126 C ATOM 19 O LIG 1 5.817 0.573 -3.631 0.00 0.00 -0.276 OA ENDBRANCH 1 15 BRANCH 6 20 ATOM 20 C LIG 1 -2.688 -0.532 -0.206 0.00 0.00 -0.022 A ATOM 21 C LIG 1 -3.538 -1.621 -0.469 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -3.772 -2.045 -1.780 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -3.164 -1.382 -2.842 0.00 0.00 +0.041 A ATOM 24 CL LIG 1 -3.453 -1.906 -4.454 0.00 0.00 -0.084 Cl ATOM 25 C LIG 1 -2.325 -0.298 -2.606 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -2.089 0.127 -1.296 0.00 0.00 +0.007 A ENDBRANCH 6 20 BRANCH 5 27 ATOM 27 C LIG 1 -4.261 1.812 0.779 0.00 0.00 -0.021 A ATOM 28 C LIG 1 -5.508 1.188 0.954 0.00 0.00 +0.007 A ATOM 29 C LIG 1 -6.615 1.584 0.198 0.00 0.00 +0.020 A ATOM 30 C LIG 1 -6.486 2.609 -0.735 0.00 0.00 +0.041 A ATOM 31 CL LIG 1 -7.848 3.094 -1.666 0.00 0.00 -0.084 Cl ATOM 32 C LIG 1 -5.261 3.246 -0.915 0.00 0.00 +0.020 A ATOM 33 C LIG 1 -4.154 2.850 -0.160 0.00 0.00 +0.007 A ENDBRANCH 5 27 BRANCH 8 34 ATOM 34 C LIG 1 0.156 -2.118 1.580 0.00 0.00 +0.031 C ATOM 35 C LIG 1 0.198 -2.687 0.162 0.00 0.00 +0.014 C ATOM 36 C LIG 1 -0.923 -2.802 2.420 0.00 0.00 +0.014 C ENDBRANCH 8 34 TORSDOF 4