REMARK Name = BDB028852 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.244 -3.721 1.739 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -0.759 -3.149 0.833 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.890 -1.778 0.705 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -0.141 -1.007 1.320 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -1.823 -4.119 0.576 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -1.617 -5.223 1.615 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -0.116 -5.211 1.837 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 2.255 -2.344 1.567 0.00 0.00 -0.310 N ATOM 9 H LIG 1 1.603 -1.593 1.803 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 1.675 -3.538 1.191 0.00 0.00 +0.234 C ATOM 11 O LIG 1 2.224 -4.348 0.445 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 3.583 -1.966 1.149 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 3.473 1.478 -1.458 0.00 0.00 -0.010 A ATOM 14 C LIG 1 3.697 1.638 -0.085 0.00 0.00 +0.009 A ATOM 15 C LIG 1 3.742 0.525 0.757 0.00 0.00 +0.006 A ATOM 16 C LIG 1 3.553 -0.764 0.242 0.00 0.00 -0.030 A ATOM 17 C LIG 1 3.322 -0.921 -1.133 0.00 0.00 +0.006 A ATOM 18 C LIG 1 3.292 0.192 -1.978 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 5.894 2.703 -3.166 0.00 0.00 +0.067 C ATOM 20 C LIG 1 4.494 3.196 -3.082 0.00 0.00 +0.053 A ATOM 21 C LIG 1 3.466 2.641 -2.335 0.00 0.00 +0.042 A ATOM 22 S LIG 1 2.028 3.554 -2.550 0.00 0.00 -0.075 S ATOM 23 C LIG 1 2.878 4.611 -3.596 0.00 0.00 +0.156 A ATOM 24 N LIG 1 4.145 4.330 -3.803 0.00 0.00 -0.252 NA ENDBRANCH 13 21 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 25 ATOM 25 O LIG 1 -2.284 -4.888 2.830 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -2.182 -5.638 3.444 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 -1.939 -1.221 -0.302 0.00 0.00 +0.164 C BRANCH 27 28 ATOM 28 C LIG 1 -1.386 -1.002 -1.750 0.00 0.00 -0.011 C ATOM 29 C LIG 1 -2.566 -0.629 -2.680 0.00 0.00 +0.013 C ATOM 30 C LIG 1 -0.348 0.135 -1.813 0.00 0.00 +0.013 C ATOM 31 C LIG 1 -0.742 -2.284 -2.310 0.00 0.00 +0.013 C ENDBRANCH 27 28 BRANCH 27 32 ATOM 32 N LIG 1 -2.411 0.042 0.274 0.00 0.00 -0.303 N ATOM 33 H LIG 1 -1.674 0.706 0.493 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 -3.567 0.115 1.011 0.00 0.00 +0.217 C ATOM 35 O LIG 1 -4.339 -0.832 1.131 0.00 0.00 -0.275 OA BRANCH 34 36 ATOM 36 C LIG 1 -3.849 1.469 1.650 0.00 0.00 +0.077 C ATOM 37 C LIG 1 -3.934 2.585 0.595 0.00 0.00 +0.028 C ATOM 38 C LIG 1 -2.683 3.465 0.589 0.00 0.00 +0.085 C ATOM 39 N LIG 1 -2.449 4.109 1.886 0.00 0.00 -0.305 NA ATOM 40 C LIG 1 -1.083 4.617 1.982 0.00 0.00 +0.104 C ATOM 41 C LIG 1 -2.818 3.291 3.046 0.00 0.00 +0.085 C ATOM 42 C LIG 1 -2.841 1.792 2.760 0.00 0.00 +0.028 C ENDBRANCH 34 36 ENDBRANCH 27 32 ENDBRANCH 3 27 TORSDOF 9