REMARK Name = BDB016765 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.638 2.333 0.442 0.00 0.00 -0.041 A ATOM 2 C LIG 1 3.554 2.691 -0.916 0.00 0.00 +0.031 A ATOM 3 C LIG 1 2.451 2.254 -1.660 0.00 0.00 +0.067 A ATOM 4 C LIG 1 1.423 1.492 -1.121 0.00 0.00 +0.027 A ATOM 5 C LIG 1 0.521 1.267 -2.207 0.00 0.00 +0.093 A ATOM 6 N LIG 1 0.963 1.847 -3.333 0.00 0.00 -0.173 NA ATOM 7 C LIG 1 1.489 1.149 0.241 0.00 0.00 +0.012 A ATOM 8 N LIG 1 2.112 2.436 -2.972 0.00 0.00 -0.276 N ATOM 9 H LIG 1 2.627 2.952 -3.675 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 2.590 1.580 0.998 0.00 0.00 +0.005 A ENDROOT BRANCH 1 14 ATOM 11 O LIG 1 6.442 3.111 3.855 0.00 0.00 -0.274 OA ATOM 12 C LIG 1 6.245 2.022 3.343 0.00 0.00 +0.228 C ATOM 13 C LIG 1 5.768 1.796 1.926 0.00 0.00 +0.081 C ATOM 14 C LIG 1 4.800 2.779 1.299 0.00 0.00 +0.040 C ATOM 15 C LIG 1 6.226 2.672 0.796 0.00 0.00 +0.031 C ATOM 16 C LIG 1 5.717 0.299 1.793 0.00 0.00 -0.011 A ATOM 17 C LIG 1 6.105 -0.252 3.026 0.00 0.00 +0.038 A ATOM 18 C LIG 1 6.176 -1.608 3.265 0.00 0.00 +0.023 A ATOM 19 C LIG 1 5.844 -2.459 2.211 0.00 0.00 +0.002 A ATOM 20 C LIG 1 5.461 -1.938 0.963 0.00 0.00 +0.000 A ATOM 21 C LIG 1 5.400 -0.555 0.748 0.00 0.00 +0.006 A ATOM 22 N LIG 1 6.406 0.776 3.922 0.00 0.00 -0.284 N ATOM 23 H LIG 1 6.725 0.653 4.870 0.00 0.00 +0.155 HD ENDBRANCH 1 14 BRANCH 5 24 ATOM 24 C LIG 1 -0.699 0.517 -2.115 0.00 0.00 +0.031 C ATOM 25 C LIG 1 -1.546 0.303 -3.138 0.00 0.00 +0.010 C BRANCH 25 26 ATOM 26 C LIG 1 -2.773 -0.438 -3.088 0.00 0.00 -0.018 A ATOM 27 C LIG 1 -3.347 -1.091 -1.954 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -4.548 -1.713 -2.244 0.00 0.00 +0.004 A ATOM 29 S LIG 1 -4.969 -1.519 -3.893 0.00 0.00 -0.100 S ATOM 30 C LIG 1 -3.564 -0.597 -4.207 0.00 0.00 +0.053 A BRANCH 28 31 ATOM 31 C LIG 1 -5.438 -2.497 -1.317 0.00 0.00 +0.127 C BRANCH 31 32 ATOM 32 N LIG 1 -6.632 -1.746 -0.900 0.00 0.00 -0.293 NA ATOM 33 C LIG 1 -7.581 -2.597 -0.153 0.00 0.00 +0.113 C ATOM 34 C LIG 1 -7.491 -2.422 1.371 0.00 0.00 +0.175 C ATOM 35 O LIG 1 -7.740 -1.078 1.803 0.00 0.00 -0.377 OA ATOM 36 C LIG 1 -7.437 -0.099 0.799 0.00 0.00 +0.175 C ATOM 37 C LIG 1 -6.286 -0.538 -0.118 0.00 0.00 +0.113 C ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 25 26 ENDBRANCH 5 24 TORSDOF 5