REMARK Name = BDB044983 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.575 -0.311 0.713 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -1.638 0.696 0.463 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.672 0.354 -0.647 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -3.034 -1.133 -0.591 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.833 -2.088 -0.608 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.338 -2.317 -2.049 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.634 -1.607 0.229 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.286 -2.397 0.449 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -2.372 1.100 1.751 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -2.493 2.464 2.075 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -3.183 2.870 3.221 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -3.764 1.917 4.052 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -4.612 2.416 5.462 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -3.663 0.564 3.746 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.972 0.158 2.600 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.399 0.862 -2.062 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -1.153 1.332 -2.501 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -0.989 1.825 -3.799 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 0.545 2.428 -4.296 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -2.057 1.851 -4.690 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.301 1.384 -4.278 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.470 0.901 -2.978 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 0.657 0.166 1.433 0.00 0.00 +0.105 C BRANCH 23 24 ATOM 24 C LIG 1 1.141 -0.591 2.758 0.00 0.00 -0.018 C ATOM 25 C LIG 1 1.656 0.482 3.766 0.00 0.00 +0.012 C ATOM 26 C LIG 1 2.311 -1.570 2.570 0.00 0.00 +0.012 C ATOM 27 C LIG 1 0.003 -1.332 3.486 0.00 0.00 +0.012 C ENDBRANCH 23 24 BRANCH 23 28 ATOM 28 C LIG 1 1.772 0.726 0.519 0.00 0.00 +0.208 C BRANCH 28 29 ATOM 29 S LIG 1 2.470 -0.311 -0.756 0.00 0.00 +0.034 S ATOM 30 O LIG 1 3.332 -1.334 -0.215 0.00 0.00 -0.158 OA ATOM 31 O LIG 1 1.431 -0.623 -1.714 0.00 0.00 -0.158 OA BRANCH 29 34 ATOM 32 C LIG 1 5.382 0.705 0.157 0.00 0.00 +0.026 C ATOM 33 C LIG 1 4.646 1.484 -0.921 0.00 0.00 +0.076 C ATOM 34 N LIG 1 3.472 0.804 -1.540 0.00 0.00 -0.178 NA ATOM 35 C LIG 1 3.780 0.527 -2.961 0.00 0.00 +0.109 C ATOM 36 C LIG 1 4.715 1.665 -3.330 0.00 0.00 +0.019 C ATOM 37 C LIG 1 5.596 1.768 -2.101 0.00 0.00 +0.021 C ENDBRANCH 29 34 ENDBRANCH 28 29 ENDBRANCH 23 28 ENDBRANCH 1 23 BRANCH 5 38 ATOM 38 C LIG 1 -2.240 -3.458 0.001 0.00 0.00 +0.136 C BRANCH 38 39 ATOM 39 C LIG 1 -3.487 -4.055 -0.590 0.00 0.00 +0.306 C ATOM 40 O LIG 1 -3.592 -4.608 -1.670 0.00 0.00 -0.251 OA BRANCH 39 41 ATOM 41 O LIG 1 -4.564 -3.901 0.205 0.00 0.00 -0.481 OA ATOM 42 H LIG 1 -5.284 -4.346 -0.291 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 5 38 TORSDOF 10