REMARK Name = BDB002480 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.295 -2.230 3.667 0.00 0.00 +0.327 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.197 -1.970 2.456 0.00 0.00 +0.251 C ATOM 3 N LIG 1 -0.576 -2.145 1.236 0.00 0.00 -0.312 N ATOM 4 H LIG 1 0.416 -2.352 1.221 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -2.387 -1.690 2.570 0.00 0.00 -0.272 OA BRANCH 3 6 ATOM 6 C LIG 1 -1.253 -1.850 -0.011 0.00 0.00 +0.109 C BRANCH 6 7 ATOM 7 C LIG 1 -2.232 -2.951 -0.424 0.00 0.00 +0.054 C BRANCH 7 8 ATOM 8 C LIG 1 -2.941 -2.610 -1.713 0.00 0.00 -0.046 A ATOM 9 C LIG 1 -4.063 -1.767 -1.694 0.00 0.00 +0.005 A ATOM 10 C LIG 1 -4.708 -1.421 -2.881 0.00 0.00 +0.029 A ATOM 11 C LIG 1 -4.232 -1.925 -4.093 0.00 0.00 +0.105 A ATOM 12 C LIG 1 -3.108 -2.754 -4.132 0.00 0.00 +0.029 A ATOM 13 C LIG 1 -2.466 -3.096 -2.940 0.00 0.00 +0.005 A BRANCH 11 14 ATOM 14 S LIG 1 -5.053 -1.476 -5.599 0.00 0.00 +0.056 S ATOM 15 O LIG 1 -5.612 -0.155 -5.439 0.00 0.00 -0.153 OA ATOM 16 O LIG 1 -4.203 -1.832 -6.712 0.00 0.00 -0.153 OA BRANCH 14 17 ATOM 17 N LIG 1 -6.324 -2.581 -5.632 0.00 0.00 -0.204 NA ATOM 18 H LIG 1 -6.425 -3.102 -4.761 0.00 0.00 +0.144 HD ATOM 19 H LIG 1 -6.201 -3.201 -6.435 0.00 0.00 +0.144 HD ENDBRANCH 14 17 ENDBRANCH 11 14 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 O LIG 1 1.096 -2.004 3.427 0.00 0.00 -0.454 OA BRANCH 20 21 ATOM 21 C LIG 1 1.447 -0.687 3.360 0.00 0.00 +0.325 C ATOM 22 O LIG 1 0.672 0.252 3.494 0.00 0.00 -0.249 OA BRANCH 21 23 ATOM 23 C LIG 1 2.938 -0.547 3.103 0.00 0.00 +0.225 C BRANCH 23 25 ATOM 24 C LIG 1 4.425 0.998 1.877 0.00 0.00 +0.248 C ATOM 25 N LIG 1 3.212 0.718 2.451 0.00 0.00 -0.301 N ATOM 26 H LIG 1 2.505 1.452 2.492 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 5.337 0.174 1.868 0.00 0.00 -0.270 OA BRANCH 24 29 ATOM 28 C LIG 1 3.582 3.305 1.085 0.00 0.00 +0.133 A ATOM 29 C LIG 1 4.611 2.353 1.260 0.00 0.00 +0.078 A ATOM 30 C LIG 1 5.913 2.659 0.820 0.00 0.00 +0.017 A ATOM 31 C LIG 1 6.199 3.886 0.223 0.00 0.00 +0.001 A ATOM 32 C LIG 1 5.186 4.823 0.057 0.00 0.00 +0.004 A ATOM 33 C LIG 1 3.887 4.536 0.486 0.00 0.00 +0.046 A BRANCH 28 34 ATOM 34 O LIG 1 2.325 2.977 1.527 0.00 0.00 -0.491 OA BRANCH 34 36 ATOM 35 C LIG 1 -0.049 3.145 1.601 0.00 0.00 +0.048 C ATOM 36 C LIG 1 1.233 3.808 1.131 0.00 0.00 +0.226 C ENDBRANCH 34 36 ENDBRANCH 28 34 ENDBRANCH 24 29 ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 13