REMARK Name = BDB036596 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.286 -0.972 3.280 0.00 0.00 -0.196 N ATOM 2 H LIG 1 0.371 -1.971 3.433 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 1.094 -0.350 2.337 0.00 0.00 +0.188 A ATOM 4 C LIG 1 2.221 -0.960 1.725 0.00 0.00 +0.068 A ATOM 5 C LIG 1 2.691 0.008 0.860 0.00 0.00 +0.171 A ATOM 6 C LIG 1 3.796 -0.143 0.028 0.00 0.00 +0.076 A ATOM 7 C LIG 1 4.474 -1.369 0.087 0.00 0.00 +0.078 A ATOM 8 C LIG 1 4.012 -2.391 0.963 0.00 0.00 +0.142 A ATOM 9 O LIG 1 1.903 1.111 0.948 0.00 0.00 -0.353 OA ATOM 10 C LIG 1 2.888 -2.198 1.785 0.00 0.00 +0.062 A ATOM 11 N LIG 1 0.903 0.889 1.878 0.00 0.00 -0.061 NA BRANCH 8 12 ATOM 12 O LIG 1 4.745 -3.559 0.915 0.00 0.00 -0.493 OA ATOM 13 C LIG 1 4.438 -4.559 1.880 0.00 0.00 +0.277 C ENDBRANCH 8 12 BRANCH 7 14 ATOM 14 N LIG 1 5.631 -1.641 -0.692 0.00 0.00 -0.297 N ATOM 15 H LIG 1 5.838 -2.641 -0.654 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 6.512 -0.779 -1.250 0.00 0.00 +0.119 A ATOM 17 N LIG 1 7.461 -1.243 -2.125 0.00 0.00 -0.264 N ATOM 18 H LIG 1 7.587 -2.194 -2.449 0.00 0.00 +0.190 HD ATOM 19 N LIG 1 8.285 -0.295 -2.603 0.00 0.00 -0.177 NA ATOM 20 C LIG 1 7.858 0.813 -1.997 0.00 0.00 +0.068 A ATOM 21 C LIG 1 6.763 0.571 -1.141 0.00 0.00 +0.068 A BRANCH 20 22 ATOM 22 C LIG 1 8.543 2.187 -2.240 0.00 0.00 +0.040 C ATOM 23 C LIG 1 8.697 3.172 -1.111 0.00 0.00 +0.010 C ATOM 24 C LIG 1 7.734 3.458 -2.229 0.00 0.00 +0.010 C ENDBRANCH 20 22 ENDBRANCH 14 16 ENDBRANCH 7 14 ENDBRANCH 1 3 BRANCH 1 25 ATOM 25 S LIG 1 -1.187 -0.363 3.798 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -1.818 -1.447 4.528 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -0.917 0.897 4.457 0.00 0.00 -0.150 OA BRANCH 25 31 ATOM 28 C LIG 1 -3.548 0.185 -0.104 0.00 0.00 -0.011 A ATOM 29 C LIG 1 -2.889 -1.018 0.180 0.00 0.00 +0.054 A ATOM 30 C LIG 1 -2.208 -1.188 1.392 0.00 0.00 +0.151 A ATOM 31 C LIG 1 -2.123 -0.135 2.313 0.00 0.00 +0.191 A ATOM 32 C LIG 1 -2.787 1.063 2.043 0.00 0.00 +0.151 A ATOM 33 C LIG 1 -3.508 1.211 0.851 0.00 0.00 +0.054 A BRANCH 28 36 ATOM 34 N LIG 1 -6.591 0.212 -2.438 0.00 0.00 -0.298 NA ATOM 35 C LIG 1 -5.827 0.019 -1.189 0.00 0.00 +0.120 C ATOM 36 C LIG 1 -4.324 0.343 -1.398 0.00 0.00 +0.162 C ATOM 37 O LIG 1 -4.158 1.689 -1.883 0.00 0.00 -0.369 OA ATOM 38 C LIG 1 -4.875 1.867 -3.112 0.00 0.00 +0.176 C ATOM 39 C LIG 1 -6.375 1.584 -2.932 0.00 0.00 +0.112 C BRANCH 34 41 ATOM 40 C LIG 1 -8.852 0.655 -1.334 0.00 0.00 +0.020 C ATOM 41 C LIG 1 -8.007 -0.149 -2.319 0.00 0.00 +0.081 C ENDBRANCH 34 41 ENDBRANCH 28 36 BRANCH 30 42 ATOM 42 O LIG 1 -1.579 -2.386 1.629 0.00 0.00 -0.493 OA ATOM 43 C LIG 1 -2.536 -3.419 1.884 0.00 0.00 +0.277 C ENDBRANCH 30 42 BRANCH 32 44 ATOM 44 O LIG 1 -2.857 2.069 2.966 0.00 0.00 -0.493 OA ATOM 45 C LIG 1 -2.089 3.203 2.557 0.00 0.00 +0.277 C ENDBRANCH 32 44 ENDBRANCH 25 31 ENDBRANCH 1 25 TORSDOF 11