REMARK Name = BDB000486 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.127 0.237 0.377 0.00 0.00 -0.492 OA ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.300 -0.370 1.044 0.00 0.00 -0.005 A ATOM 3 C LIG 1 1.459 0.185 0.067 0.00 0.00 +0.124 A ATOM 4 C LIG 1 2.010 0.614 -1.141 0.00 0.00 +0.046 A ATOM 5 C LIG 1 3.389 0.517 -1.376 0.00 0.00 +0.014 A ATOM 6 C LIG 1 4.254 -0.015 -0.411 0.00 0.00 +0.008 A ATOM 7 C LIG 1 3.684 -0.457 0.794 0.00 0.00 +0.017 A BRANCH 6 8 ATOM 8 C LIG 1 5.716 -0.141 -0.597 0.00 0.00 +0.109 A ATOM 9 S LIG 1 6.523 0.467 -2.005 0.00 0.00 -0.072 S ATOM 10 C LIG 1 8.008 -0.076 -1.389 0.00 0.00 +0.013 A ATOM 11 C LIG 1 9.320 0.106 -2.072 0.00 0.00 +0.044 C ATOM 12 C LIG 1 10.382 -0.803 -1.425 0.00 0.00 +0.006 C ATOM 13 C LIG 1 10.306 -0.783 0.112 0.00 0.00 +0.006 C ATOM 14 C LIG 1 8.940 -1.269 0.628 0.00 0.00 +0.056 C ATOM 15 C LIG 1 7.825 -0.673 -0.162 0.00 0.00 +0.052 A ATOM 16 N LIG 1 6.523 -0.713 0.284 0.00 0.00 -0.244 NA ENDBRANCH 6 8 BRANCH 2 17 ATOM 17 C LIG 1 1.771 -0.862 2.375 0.00 0.00 +0.038 C BRANCH 17 19 ATOM 18 C LIG 1 1.141 1.388 3.404 0.00 0.00 +0.004 C ATOM 19 C LIG 1 1.986 0.128 3.524 0.00 0.00 +0.001 C ENDBRANCH 17 19 ENDBRANCH 2 17 ENDBRANCH 1 3 BRANCH 1 20 ATOM 20 C LIG 1 -0.728 1.095 -0.382 0.00 0.00 +0.232 C BRANCH 20 21 ATOM 21 C LIG 1 -1.436 0.291 -1.470 0.00 0.00 +0.082 C BRANCH 21 22 ATOM 22 C LIG 1 -2.303 1.172 -2.363 0.00 0.00 +0.232 C BRANCH 22 23 ATOM 23 O LIG 1 -3.236 1.944 -1.610 0.00 0.00 -0.492 OA BRANCH 23 24 ATOM 24 C LIG 1 -4.444 1.391 -1.286 0.00 0.00 +0.121 A ATOM 25 C LIG 1 -4.858 0.088 -1.570 0.00 0.00 +0.049 A ATOM 26 C LIG 1 -6.125 -0.309 -1.165 0.00 0.00 -0.040 A ATOM 27 C LIG 1 -6.760 -1.654 -1.331 0.00 0.00 +0.036 C ATOM 28 C LIG 1 -8.237 -1.318 -1.079 0.00 0.00 +0.013 C ATOM 29 C LIG 1 -8.268 -0.115 -0.107 0.00 0.00 +0.030 C ATOM 30 C LIG 1 -6.973 0.560 -0.470 0.00 0.00 -0.040 A ATOM 31 C LIG 1 -6.575 1.852 -0.177 0.00 0.00 +0.008 A ATOM 32 C LIG 1 -5.305 2.262 -0.593 0.00 0.00 +0.046 A BRANCH 29 33 ATOM 33 C LIG 1 -8.287 -0.527 1.362 0.00 0.00 +0.128 C BRANCH 33 34 ATOM 34 C LIG 1 -9.634 -1.063 1.748 0.00 0.00 +0.305 C ATOM 35 O LIG 1 -9.938 -2.238 1.859 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 -10.543 -0.093 1.957 0.00 0.00 -0.481 OA ATOM 37 H LIG 1 -11.360 -0.578 2.200 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 12