REMARK Name = BDB000508 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.644 -0.114 -1.199 0.00 0.00 -0.492 OA ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.930 -0.551 -0.846 0.00 0.00 -0.005 A ATOM 3 C LIG 1 -1.898 0.391 -0.982 0.00 0.00 +0.124 A ATOM 4 C LIG 1 -2.201 1.751 -0.890 0.00 0.00 +0.046 A ATOM 5 C LIG 1 -3.516 2.181 -0.664 0.00 0.00 +0.014 A ATOM 6 C LIG 1 -4.566 1.264 -0.525 0.00 0.00 +0.008 A ATOM 7 C LIG 1 -4.247 -0.101 -0.620 0.00 0.00 +0.017 A BRANCH 6 8 ATOM 8 C LIG 1 -5.971 1.653 -0.284 0.00 0.00 +0.112 A ATOM 9 S LIG 1 -6.483 3.300 -0.272 0.00 0.00 -0.069 S ATOM 10 C LIG 1 -8.092 2.809 0.041 0.00 0.00 +0.050 A ATOM 11 C LIG 1 -9.175 3.816 0.188 0.00 0.00 +0.057 C ATOM 12 C LIG 1 -8.146 1.433 0.121 0.00 0.00 +0.226 A ATOM 13 N LIG 1 -6.943 0.786 -0.066 0.00 0.00 -0.205 NA BRANCH 12 14 ATOM 14 O LIG 1 -9.330 0.820 0.364 0.00 0.00 -0.476 OA BRANCH 14 15 ATOM 15 C LIG 1 -9.231 -0.602 0.432 0.00 0.00 +0.227 C ATOM 16 C LIG 1 -9.329 -1.224 -0.951 0.00 0.00 +0.048 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 6 8 BRANCH 2 17 ATOM 17 C LIG 1 -2.678 -2.042 -0.920 0.00 0.00 +0.038 C BRANCH 17 19 ATOM 18 C LIG 1 -1.577 -2.356 1.361 0.00 0.00 +0.004 C ATOM 19 C LIG 1 -2.729 -2.741 0.443 0.00 0.00 +0.001 C ENDBRANCH 17 19 ENDBRANCH 2 17 ENDBRANCH 1 3 BRANCH 1 20 ATOM 20 C LIG 1 0.438 0.807 -1.304 0.00 0.00 +0.232 C BRANCH 20 21 ATOM 21 C LIG 1 1.727 0.035 -1.558 0.00 0.00 +0.082 C BRANCH 21 22 ATOM 22 C LIG 1 2.022 -0.977 -0.453 0.00 0.00 +0.232 C BRANCH 22 23 ATOM 23 O LIG 1 3.286 -1.604 -0.680 0.00 0.00 -0.492 OA BRANCH 23 24 ATOM 24 C LIG 1 4.406 -1.056 -0.120 0.00 0.00 +0.121 A ATOM 25 C LIG 1 5.555 -1.844 -0.249 0.00 0.00 +0.049 A ATOM 26 C LIG 1 6.750 -1.387 0.283 0.00 0.00 -0.040 A ATOM 27 C LIG 1 8.088 -2.053 0.240 0.00 0.00 +0.036 C ATOM 28 C LIG 1 8.836 -1.278 1.335 0.00 0.00 +0.013 C ATOM 29 C LIG 1 8.229 0.144 1.377 0.00 0.00 +0.030 C ATOM 30 C LIG 1 6.824 -0.146 0.922 0.00 0.00 -0.040 A ATOM 31 C LIG 1 5.699 0.650 1.051 0.00 0.00 +0.008 A ATOM 32 C LIG 1 4.485 0.188 0.527 0.00 0.00 +0.046 A BRANCH 29 33 ATOM 33 C LIG 1 8.925 1.124 0.434 0.00 0.00 +0.128 C BRANCH 33 34 ATOM 34 C LIG 1 10.246 1.562 1.006 0.00 0.00 +0.305 C ATOM 35 O LIG 1 11.315 1.038 0.736 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 10.141 2.587 1.881 0.00 0.00 -0.481 OA ATOM 37 H LIG 1 9.232 2.917 2.006 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 14