REMARK Name = BDB010503 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.777 -0.072 -0.613 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.888 0.844 -1.185 0.00 0.00 +0.128 A ATOM 3 C LIG 1 -1.314 2.140 -1.434 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -0.344 2.897 -2.009 0.00 0.00 -0.206 NA ATOM 5 C LIG 1 0.688 2.091 -2.177 0.00 0.00 +0.169 A ATOM 6 N LIG 1 -2.540 2.609 -1.160 0.00 0.00 -0.203 NA ATOM 7 C LIG 1 -3.331 1.667 -0.637 0.00 0.00 +0.203 A ATOM 8 N LIG 1 0.416 0.835 -1.649 0.00 0.00 -0.318 N ATOM 9 N LIG 1 -3.019 0.389 -0.365 0.00 0.00 -0.208 NA ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -4.710 2.102 -0.324 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -5.077 3.366 -0.592 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -4.509 4.090 -1.002 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -6.357 3.488 -0.220 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -7.039 4.495 -0.315 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -6.778 2.284 0.289 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -5.659 1.394 0.201 0.00 0.00 -0.051 NA ENDBRANCH 7 10 BRANCH 5 17 ATOM 17 C LIG 1 1.906 2.500 -2.837 0.00 0.00 +0.144 A ATOM 18 S LIG 1 2.222 4.156 -3.203 0.00 0.00 -0.073 S ATOM 19 C LIG 1 3.718 3.713 -3.906 0.00 0.00 +0.067 A ATOM 20 C LIG 1 3.882 2.349 -3.823 0.00 0.00 +0.119 A ATOM 21 N LIG 1 2.851 1.660 -3.215 0.00 0.00 -0.244 NA ENDBRANCH 5 17 BRANCH 1 22 ATOM 22 N LIG 1 -1.454 -1.386 -0.321 0.00 0.00 -0.324 N ATOM 23 H LIG 1 -0.512 -1.486 0.032 0.00 0.00 +0.148 HD BRANCH 22 25 ATOM 24 C LIG 1 -3.613 -2.601 -0.518 0.00 0.00 +0.028 C ATOM 25 C LIG 1 -2.391 -2.299 0.352 0.00 0.00 +0.072 C BRANCH 25 26 ATOM 26 C LIG 1 -2.803 -1.842 1.760 0.00 0.00 +0.009 C ATOM 27 C LIG 1 -1.661 -1.670 2.804 0.00 0.00 +0.005 C ATOM 28 C LIG 1 -1.956 -3.100 3.290 0.00 0.00 +0.001 C ATOM 29 C LIG 1 -3.370 -2.943 2.702 0.00 0.00 +0.005 C ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 8 30 ATOM 30 C LIG 1 1.333 -0.293 -1.638 0.00 0.00 +0.127 C BRANCH 30 31 ATOM 31 C LIG 1 2.481 -0.178 -0.612 0.00 0.00 +0.009 C ATOM 32 C LIG 1 3.404 -1.397 -0.710 0.00 0.00 +0.005 C ATOM 33 C LIG 1 4.647 -1.243 0.172 0.00 0.00 +0.003 C ATOM 34 C LIG 1 4.377 -0.582 1.536 0.00 0.00 -0.014 C ATOM 35 C LIG 1 4.937 0.844 1.589 0.00 0.00 +0.007 C ATOM 36 C LIG 1 2.889 -0.613 1.893 0.00 0.00 +0.003 C ATOM 37 C LIG 1 1.990 0.029 0.833 0.00 0.00 +0.005 C ENDBRANCH 30 31 ENDBRANCH 8 30 TORSDOF 7