REMARK Name = BDB045113 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.387 0.141 0.273 0.00 0.00 +0.166 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.217 -0.675 -0.740 0.00 0.00 +0.235 C ATOM 3 N LIG 1 3.018 -1.703 -0.264 0.00 0.00 -0.298 N ATOM 4 C LIG 1 2.904 -2.281 1.078 0.00 0.00 +0.125 C ATOM 5 C LIG 1 3.689 -3.591 1.249 0.00 0.00 +0.128 C ATOM 6 N LIG 1 5.100 -3.425 0.785 0.00 0.00 -0.178 NA ATOM 7 C LIG 1 5.210 -2.822 -0.588 0.00 0.00 +0.128 C ATOM 8 C LIG 1 3.855 -2.446 -1.204 0.00 0.00 +0.125 C ATOM 9 O LIG 1 2.200 -0.372 -1.938 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 S LIG 1 6.071 -4.792 1.075 0.00 0.00 +0.029 S ATOM 11 O LIG 1 5.856 -5.717 -0.015 0.00 0.00 -0.158 OA ATOM 12 O LIG 1 5.862 -5.191 2.450 0.00 0.00 -0.158 OA ATOM 13 C LIG 1 7.712 -4.112 0.948 0.00 0.00 +0.215 C ENDBRANCH 6 10 ENDBRANCH 1 2 BRANCH 1 14 ATOM 14 N LIG 1 0.191 0.703 -0.422 0.00 0.00 -0.182 NA ATOM 15 H LIG 1 0.452 1.152 -1.310 0.00 0.00 +0.148 HD BRANCH 14 16 ATOM 16 S LIG 1 -1.079 -0.368 -0.700 0.00 0.00 +0.030 S ATOM 17 O LIG 1 -1.638 -0.006 -1.982 0.00 0.00 -0.158 OA ATOM 18 O LIG 1 -0.621 -1.709 -0.409 0.00 0.00 -0.158 OA BRANCH 16 19 ATOM 19 C LIG 1 -2.226 0.136 0.580 0.00 0.00 +0.186 C BRANCH 19 20 ATOM 20 C LIG 1 -3.509 -0.704 0.566 0.00 0.00 +0.039 C BRANCH 20 23 ATOM 21 C LIG 1 -6.492 -1.517 1.308 0.00 0.00 +0.012 C ATOM 22 C LIG 1 -6.075 -0.781 0.018 0.00 0.00 -0.019 C ATOM 23 C LIG 1 -4.761 0.053 0.134 0.00 0.00 +0.036 C ATOM 24 C LIG 1 -5.233 1.114 1.139 0.00 0.00 +0.140 C ATOM 25 C LIG 1 -6.699 1.414 0.902 0.00 0.00 +0.079 C ATOM 26 O LIG 1 -4.538 1.646 1.992 0.00 0.00 -0.297 OA ATOM 27 C LIG 1 -4.706 0.821 -1.207 0.00 0.00 +0.015 C ATOM 28 C LIG 1 -6.195 1.096 -1.517 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -6.931 0.475 -0.305 0.00 0.00 +0.003 C ATOM 30 C LIG 1 -6.080 -1.837 -1.107 0.00 0.00 +0.012 C ENDBRANCH 20 23 ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 14 16 ENDBRANCH 1 14 BRANCH 1 31 ATOM 31 C LIG 1 2.227 1.262 0.911 0.00 0.00 +0.065 C BRANCH 31 32 ATOM 32 C LIG 1 2.718 2.341 -0.030 0.00 0.00 -0.045 A ATOM 33 C LIG 1 1.942 3.488 -0.256 0.00 0.00 +0.015 A ATOM 34 C LIG 1 2.377 4.483 -1.139 0.00 0.00 +0.014 A ATOM 35 C LIG 1 3.608 4.342 -1.789 0.00 0.00 +0.011 A ATOM 36 C LIG 1 4.387 3.206 -1.566 0.00 0.00 +0.001 A ATOM 37 C LIG 1 3.944 2.211 -0.694 0.00 0.00 +0.004 A BRANCH 34 38 ATOM 38 C LIG 1 1.522 5.685 -1.373 0.00 0.00 +0.116 C ATOM 39 N LIG 1 0.616 6.000 -0.505 0.00 0.00 -0.285 NA ATOM 40 H LIG 1 0.143 6.858 -0.793 0.00 0.00 +0.188 HD BRANCH 38 41 ATOM 41 N LIG 1 1.677 6.441 -2.500 0.00 0.00 -0.343 N ATOM 42 H LIG 1 2.035 5.945 -3.310 0.00 0.00 +0.144 HD ATOM 43 H LIG 1 0.880 7.015 -2.748 0.00 0.00 +0.144 HD ENDBRANCH 38 41 ENDBRANCH 34 38 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 11