REMARK Name = BDB001564 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.083 -0.995 0.168 0.00 0.00 -0.313 NA ATOM 2 H LIG 1 -0.349 -1.788 0.646 0.00 0.00 +0.122 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -0.216 0.265 0.845 0.00 0.00 +0.098 C BRANCH 3 4 ATOM 4 C LIG 1 -1.709 0.451 1.179 0.00 0.00 +0.124 C BRANCH 4 5 ATOM 5 N LIG 1 -2.633 0.372 0.015 0.00 0.00 -0.175 NA BRANCH 5 6 ATOM 6 S LIG 1 -2.999 -1.187 -0.571 0.00 0.00 +0.061 S ATOM 7 O LIG 1 -2.382 -1.362 -1.869 0.00 0.00 -0.153 OA ATOM 8 O LIG 1 -2.821 -2.152 0.496 0.00 0.00 -0.153 OA BRANCH 6 9 ATOM 9 C LIG 1 -4.757 -1.041 -0.832 0.00 0.00 +0.105 A ATOM 10 C LIG 1 -5.605 -0.997 0.279 0.00 0.00 +0.028 A ATOM 11 C LIG 1 -6.981 -0.886 0.087 0.00 0.00 +0.002 A ATOM 12 C LIG 1 -7.503 -0.829 -1.206 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -6.653 -0.885 -2.312 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -5.274 -0.995 -2.129 0.00 0.00 +0.028 A ENDBRANCH 6 9 ENDBRANCH 5 6 BRANCH 5 15 ATOM 15 C LIG 1 -2.524 1.445 -1.005 0.00 0.00 +0.112 C BRANCH 15 17 ATOM 16 C LIG 1 -4.491 2.748 -0.060 0.00 0.00 +0.008 C ATOM 17 C LIG 1 -3.019 2.802 -0.475 0.00 0.00 -0.001 C ATOM 18 C LIG 1 -2.820 3.878 -1.544 0.00 0.00 +0.008 C ENDBRANCH 15 17 ENDBRANCH 5 15 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 19 ATOM 19 C LIG 1 1.513 -1.211 -0.054 0.00 0.00 +0.098 C BRANCH 19 20 ATOM 20 C LIG 1 2.275 -1.756 1.168 0.00 0.00 +0.124 C BRANCH 20 21 ATOM 21 N LIG 1 3.760 -1.625 0.964 0.00 0.00 -0.175 NA BRANCH 21 22 ATOM 22 S LIG 1 4.532 -0.600 2.118 0.00 0.00 +0.061 S ATOM 23 O LIG 1 5.931 -0.475 1.772 0.00 0.00 -0.153 OA ATOM 24 O LIG 1 4.126 -1.057 3.432 0.00 0.00 -0.153 OA BRANCH 22 25 ATOM 25 C LIG 1 3.779 0.979 1.812 0.00 0.00 +0.105 A ATOM 26 C LIG 1 3.982 1.598 0.576 0.00 0.00 +0.028 A ATOM 27 C LIG 1 3.389 2.835 0.323 0.00 0.00 +0.002 A ATOM 28 C LIG 1 2.610 3.449 1.305 0.00 0.00 +0.000 A ATOM 29 C LIG 1 2.423 2.833 2.545 0.00 0.00 +0.002 A ATOM 30 C LIG 1 3.010 1.595 2.804 0.00 0.00 +0.028 A ENDBRANCH 22 25 ENDBRANCH 21 22 BRANCH 21 31 ATOM 31 C LIG 1 4.451 -2.945 0.794 0.00 0.00 +0.112 C BRANCH 31 32 ATOM 32 C LIG 1 5.085 -3.112 -0.600 0.00 0.00 -0.001 C ATOM 33 C LIG 1 6.214 -2.120 -0.871 0.00 0.00 +0.008 C ATOM 34 C LIG 1 4.061 -3.065 -1.731 0.00 0.00 +0.008 C ENDBRANCH 31 32 ENDBRANCH 21 31 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 14