REMARK Name = BDB019028 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.867 1.605 0.834 0.00 0.00 +0.054 A ATOM 2 C LIG 1 0.822 1.521 -0.588 0.00 0.00 -0.019 A ATOM 3 C LIG 1 1.075 2.677 -1.359 0.00 0.00 +0.033 A ATOM 4 C LIG 1 1.352 3.854 -0.698 0.00 0.00 +0.070 A ATOM 5 N LIG 1 1.640 5.128 -1.200 0.00 0.00 -0.295 N ATOM 6 C LIG 1 1.858 6.012 -0.119 0.00 0.00 +0.330 A ATOM 7 N LIG 1 1.693 5.241 1.052 0.00 0.00 -0.295 N ATOM 8 C LIG 1 1.830 5.722 2.396 0.00 0.00 +0.154 C ATOM 9 O LIG 1 2.135 7.199 -0.187 0.00 0.00 -0.246 OA ATOM 10 C LIG 1 1.706 5.480 -2.588 0.00 0.00 +0.154 C ATOM 11 C LIG 1 1.386 3.923 0.692 0.00 0.00 +0.071 A ATOM 12 C LIG 1 1.145 2.819 1.479 0.00 0.00 +0.052 A ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 0.637 0.456 1.643 0.00 0.00 -0.216 N ATOM 14 H LIG 1 -0.074 -0.219 1.364 0.00 0.00 +0.174 HD BRANCH 13 15 ATOM 15 S LIG 1 1.864 -0.195 2.593 0.00 0.00 +0.072 S ATOM 16 O LIG 1 1.353 -1.445 3.116 0.00 0.00 -0.150 OA ATOM 17 O LIG 1 2.395 0.823 3.472 0.00 0.00 -0.150 OA BRANCH 15 21 ATOM 18 C LIG 1 5.069 -1.214 -0.498 0.00 0.00 +0.162 A ATOM 19 C LIG 1 4.097 -2.175 -0.145 0.00 0.00 +0.163 A ATOM 20 C LIG 1 3.124 -1.861 0.808 0.00 0.00 +0.078 A ATOM 21 C LIG 1 3.118 -0.593 1.398 0.00 0.00 +0.112 A ATOM 22 C LIG 1 4.095 0.351 1.078 0.00 0.00 +0.032 A ATOM 23 C LIG 1 5.064 0.042 0.123 0.00 0.00 +0.051 A BRANCH 18 25 ATOM 24 C LIG 1 7.036 -0.705 -1.757 0.00 0.00 +0.277 C ATOM 25 O LIG 1 5.974 -1.599 -1.456 0.00 0.00 -0.491 OA ENDBRANCH 18 25 BRANCH 19 26 ATOM 26 O LIG 1 4.166 -3.378 -0.803 0.00 0.00 -0.491 OA ATOM 27 C LIG 1 3.406 -4.457 -0.276 0.00 0.00 +0.277 C ENDBRANCH 19 26 ENDBRANCH 15 21 ENDBRANCH 13 15 ENDBRANCH 1 13 BRANCH 2 28 ATOM 28 C LIG 1 0.553 0.226 -1.334 0.00 0.00 +0.072 C BRANCH 28 29 ATOM 29 C LIG 1 -0.777 -0.434 -1.047 0.00 0.00 -0.043 A ATOM 30 C LIG 1 -1.974 0.295 -1.061 0.00 0.00 +0.007 A ATOM 31 C LIG 1 -3.197 -0.331 -0.794 0.00 0.00 +0.046 A ATOM 32 C LIG 1 -3.242 -1.697 -0.521 0.00 0.00 +0.121 A ATOM 33 C LIG 1 -2.054 -2.431 -0.528 0.00 0.00 +0.046 A ATOM 34 C LIG 1 -0.832 -1.811 -0.794 0.00 0.00 +0.007 A BRANCH 32 35 ATOM 35 O LIG 1 -4.361 -2.430 -0.244 0.00 0.00 -0.487 OA BRANCH 35 36 ATOM 36 C LIG 1 -5.601 -1.727 -0.182 0.00 0.00 +0.264 C BRANCH 36 37 ATOM 37 C LIG 1 -6.697 -2.716 0.133 0.00 0.00 -0.010 A ATOM 38 C LIG 1 -7.025 -3.724 -0.787 0.00 0.00 +0.007 A ATOM 39 C LIG 1 -8.042 -4.637 -0.506 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -8.741 -4.554 0.696 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -8.421 -3.561 1.620 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -7.404 -2.646 1.341 0.00 0.00 +0.007 A ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 10