REMARK Name = BDB052562 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.641 -1.071 0.596 0.00 0.00 +0.195 A ATOM 2 N LIG 1 -0.262 0.203 0.797 0.00 0.00 -0.187 NA ATOM 3 C LIG 1 -1.252 1.059 1.129 0.00 0.00 +0.222 A ATOM 4 C LIG 1 -2.555 0.688 1.335 0.00 0.00 +0.134 A ATOM 5 C LIG 1 -2.815 -0.640 1.135 0.00 0.00 +0.222 A ATOM 6 N LIG 1 -1.887 -1.530 0.752 0.00 0.00 -0.187 NA ENDROOT BRANCH 1 7 ATOM 7 S LIG 1 0.547 -2.262 0.039 0.00 0.00 -0.071 S BRANCH 7 8 ATOM 8 C LIG 1 2.186 -1.514 0.397 0.00 0.00 +0.162 C BRANCH 8 9 ATOM 9 C LIG 1 2.406 -1.333 1.893 0.00 0.00 +0.318 C ATOM 10 O LIG 1 3.136 -2.064 2.551 0.00 0.00 -0.250 OA BRANCH 9 11 ATOM 11 O LIG 1 1.759 -0.297 2.465 0.00 0.00 -0.480 OA ATOM 12 H LIG 1 1.133 0.154 1.857 0.00 0.00 +0.295 HD ENDBRANCH 9 11 ENDBRANCH 8 9 BRANCH 8 13 ATOM 13 C LIG 1 2.525 -0.281 -0.454 0.00 0.00 +0.026 C BRANCH 13 14 ATOM 14 C LIG 1 4.028 0.034 -0.439 0.00 0.00 +0.001 C BRANCH 14 16 ATOM 15 C LIG 1 4.016 1.424 -2.585 0.00 0.00 +0.004 C ATOM 16 C LIG 1 4.370 1.369 -1.107 0.00 0.00 -0.003 C ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 8 13 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 17 ATOM 17 O LIG 1 -0.968 2.398 1.312 0.00 0.00 -0.476 OA BRANCH 17 18 ATOM 18 C LIG 1 0.293 2.801 0.771 0.00 0.00 +0.235 C BRANCH 18 19 ATOM 19 C LIG 1 0.394 4.323 0.839 0.00 0.00 +0.076 C BRANCH 19 20 ATOM 20 C LIG 1 1.711 4.808 0.289 0.00 0.00 -0.044 A ATOM 21 C LIG 1 1.851 5.087 -1.077 0.00 0.00 +0.004 A ATOM 22 C LIG 1 3.082 5.496 -1.592 0.00 0.00 +0.000 A ATOM 23 C LIG 1 4.183 5.627 -0.748 0.00 0.00 +0.000 A ATOM 24 C LIG 1 4.055 5.349 0.611 0.00 0.00 +0.000 A ATOM 25 C LIG 1 2.825 4.939 1.128 0.00 0.00 +0.004 A ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 3 17 BRANCH 5 26 ATOM 26 O LIG 1 -4.124 -1.040 1.312 0.00 0.00 -0.476 OA BRANCH 26 27 ATOM 27 C LIG 1 -4.340 -2.453 1.203 0.00 0.00 +0.235 C BRANCH 27 28 ATOM 28 C LIG 1 -4.571 -2.862 -0.253 0.00 0.00 +0.076 C BRANCH 28 29 ATOM 29 C LIG 1 -4.793 -4.345 -0.392 0.00 0.00 -0.044 A ATOM 30 C LIG 1 -6.090 -4.874 -0.434 0.00 0.00 +0.004 A ATOM 31 C LIG 1 -6.286 -6.252 -0.544 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -5.191 -7.111 -0.608 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -3.897 -6.595 -0.562 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -3.698 -5.218 -0.453 0.00 0.00 +0.004 A ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 5 26 TORSDOF 15