REMARK Name = BDB013438 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.752 -3.232 -2.460 0.00 0.00 +0.044 C ATOM 2 C LIG 1 0.884 -2.135 -1.908 0.00 0.00 -0.046 A ATOM 3 C LIG 1 1.251 -1.373 -0.780 0.00 0.00 -0.028 A ATOM 4 C LIG 1 0.354 -0.398 -0.293 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -0.884 -0.147 -0.900 0.00 0.00 -0.039 A ATOM 6 C LIG 1 -1.209 -0.896 -2.041 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -0.347 -1.880 -2.529 0.00 0.00 +0.004 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 2.573 -1.555 -0.056 0.00 0.00 +0.144 C BRANCH 8 9 ATOM 9 N LIG 1 3.581 -0.477 -0.232 0.00 0.00 -0.175 NA ATOM 10 C LIG 1 3.807 -0.068 -1.631 0.00 0.00 +0.132 C BRANCH 9 11 ATOM 11 S LIG 1 3.559 0.767 0.923 0.00 0.00 +0.061 S ATOM 12 O LIG 1 2.699 1.824 0.431 0.00 0.00 -0.153 OA ATOM 13 O LIG 1 3.360 0.185 2.233 0.00 0.00 -0.153 OA BRANCH 11 14 ATOM 14 C LIG 1 5.236 1.358 0.879 0.00 0.00 +0.105 A ATOM 15 C LIG 1 6.260 0.519 1.330 0.00 0.00 +0.028 A ATOM 16 C LIG 1 7.578 0.973 1.304 0.00 0.00 +0.002 A ATOM 17 C LIG 1 7.866 2.256 0.835 0.00 0.00 +0.000 A ATOM 18 C LIG 1 6.838 3.092 0.394 0.00 0.00 +0.002 A ATOM 19 C LIG 1 5.516 2.647 0.417 0.00 0.00 +0.028 A ENDBRANCH 11 14 ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 5 20 ATOM 20 C LIG 1 -1.855 0.932 -0.418 0.00 0.00 +0.060 C BRANCH 20 21 ATOM 21 C LIG 1 -3.310 0.474 -0.195 0.00 0.00 -0.034 A ATOM 22 C LIG 1 -3.686 -0.714 0.499 0.00 0.00 -0.017 A ATOM 23 C LIG 1 -2.702 -1.695 1.069 0.00 0.00 +0.046 C ATOM 24 C LIG 1 -5.072 -0.986 0.611 0.00 0.00 +0.116 A ATOM 25 N LIG 1 -5.716 -2.056 1.186 0.00 0.00 -0.129 NA ATOM 26 N LIG 1 -7.023 -1.879 1.053 0.00 0.00 -0.065 NA ATOM 27 N LIG 1 -7.205 -0.709 0.417 0.00 0.00 -0.247 N ATOM 28 C LIG 1 -8.542 -0.255 0.146 0.00 0.00 +0.175 C ATOM 29 C LIG 1 -6.017 -0.109 0.096 0.00 0.00 +0.089 A ATOM 30 C LIG 1 -5.681 1.069 -0.564 0.00 0.00 +0.030 A ATOM 31 C LIG 1 -4.316 1.335 -0.697 0.00 0.00 +0.007 A ENDBRANCH 20 21 BRANCH 20 32 ATOM 32 C LIG 1 -1.386 1.927 0.663 0.00 0.00 +0.133 C BRANCH 32 33 ATOM 33 C LIG 1 -1.579 1.490 2.087 0.00 0.00 +0.306 C ATOM 34 O LIG 1 -2.565 1.695 2.775 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 -0.515 0.848 2.600 0.00 0.00 -0.481 OA ATOM 36 H LIG 1 -0.769 0.654 3.527 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 20 32 ENDBRANCH 5 20 TORSDOF 9