REMARK Name = BDB016836 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.332 0.742 -0.452 0.00 0.00 -0.252 N ATOM 2 C LIG 1 -1.524 -0.522 -0.299 0.00 0.00 +0.161 C ATOM 3 C LIG 1 -0.161 0.036 -0.370 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -0.143 1.386 -0.478 0.00 0.00 +0.150 A ATOM 5 N LIG 1 1.119 1.862 -0.529 0.00 0.00 -0.223 NA ATOM 6 C LIG 1 1.895 0.784 -0.470 0.00 0.00 +0.138 A ATOM 7 N LIG 1 1.136 -0.387 -0.374 0.00 0.00 -0.323 N ATOM 8 C LIG 1 -1.488 1.900 -0.521 0.00 0.00 +0.272 C ATOM 9 O LIG 1 -1.796 3.077 -0.620 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 18 ATOM 10 C LIG 1 -6.538 -1.873 -0.926 0.00 0.00 +0.047 C ATOM 11 C LIG 1 -5.839 -0.545 -0.784 0.00 0.00 -0.004 A ATOM 12 C LIG 1 -6.558 0.690 -0.744 0.00 0.00 +0.164 A ATOM 13 N LIG 1 -5.835 1.861 -0.630 0.00 0.00 -0.285 N ATOM 14 C LIG 1 -6.779 2.866 -0.627 0.00 0.00 +0.135 A ATOM 15 N LIG 1 -7.981 2.334 -0.730 0.00 0.00 -0.134 NA ATOM 16 C LIG 1 -6.460 4.307 -0.525 0.00 0.00 +0.088 C ATOM 17 C LIG 1 -4.448 1.907 -0.537 0.00 0.00 +0.118 A ATOM 18 C LIG 1 -3.725 0.767 -0.555 0.00 0.00 +0.055 A ATOM 19 N LIG 1 -7.842 0.968 -0.803 0.00 0.00 -0.129 NA ATOM 20 C LIG 1 -4.487 -0.486 -0.698 0.00 0.00 +0.032 A ENDBRANCH 1 18 BRANCH 2 21 ATOM 21 C LIG 1 -1.787 -1.252 1.010 0.00 0.00 -0.021 A ATOM 22 C LIG 1 -1.807 -0.576 2.243 0.00 0.00 +0.007 A ATOM 23 C LIG 1 -2.038 -1.269 3.434 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.248 -2.644 3.406 0.00 0.00 +0.041 A ATOM 25 CL LIG 1 -2.527 -3.498 4.873 0.00 0.00 -0.084 Cl ATOM 26 C LIG 1 -2.229 -3.334 2.197 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -1.998 -2.643 1.005 0.00 0.00 +0.007 A ENDBRANCH 2 21 BRANCH 6 28 ATOM 28 C LIG 1 3.321 0.780 -0.475 0.00 0.00 -0.006 C ATOM 29 C LIG 1 4.171 0.494 -1.693 0.00 0.00 +0.055 C ATOM 30 C LIG 1 5.568 1.105 -1.582 0.00 0.00 +0.114 C ATOM 31 N LIG 1 6.143 0.730 -0.256 0.00 0.00 -0.177 NA ATOM 32 C LIG 1 5.396 1.391 0.844 0.00 0.00 +0.136 C ATOM 33 C LIG 1 3.916 1.219 0.655 0.00 0.00 -0.003 C BRANCH 31 34 ATOM 34 S LIG 1 7.835 0.900 -0.176 0.00 0.00 +0.029 S ATOM 35 O LIG 1 8.399 0.222 -1.324 0.00 0.00 -0.158 OA ATOM 36 O LIG 1 8.130 2.290 0.093 0.00 0.00 -0.158 OA ATOM 37 C LIG 1 8.244 -0.064 1.265 0.00 0.00 +0.215 C ENDBRANCH 31 34 ENDBRANCH 6 28 BRANCH 7 38 ATOM 38 C LIG 1 1.544 -1.785 -0.300 0.00 0.00 +0.083 C ATOM 39 C LIG 1 2.704 -2.088 0.648 0.00 0.00 +0.030 C ATOM 40 C LIG 1 1.756 -2.386 -1.689 0.00 0.00 +0.030 C ENDBRANCH 7 38 TORSDOF 5