REMARK Name = BDB062393 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.448 0.456 0.656 0.00 0.00 -0.297 N ATOM 2 H LIG 1 -0.385 -0.004 1.564 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 -1.585 0.162 -0.068 0.00 0.00 +0.285 C ATOM 4 O LIG 1 -1.709 0.324 -1.273 0.00 0.00 -0.267 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.742 -0.379 0.786 0.00 0.00 +0.250 C ATOM 6 O LIG 1 -2.429 -1.090 1.740 0.00 0.00 -0.282 OA BRANCH 5 7 ATOM 7 C LIG 1 -4.122 0.005 0.486 0.00 0.00 +0.060 A ATOM 8 C LIG 1 -4.583 1.251 -0.069 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -5.968 1.167 -0.194 0.00 0.00 +0.048 A ATOM 10 C LIG 1 -6.756 2.207 -0.698 0.00 0.00 +0.028 A ATOM 11 C LIG 1 -6.106 3.380 -1.091 0.00 0.00 +0.030 A ATOM 12 C LIG 1 -4.719 3.512 -0.996 0.00 0.00 +0.075 A ATOM 13 N LIG 1 -6.339 -0.071 0.268 0.00 0.00 -0.354 N ATOM 14 H LIG 1 -7.292 -0.407 0.309 0.00 0.00 +0.166 HD ATOM 15 C LIG 1 -3.959 2.458 -0.461 0.00 0.00 +0.039 A ATOM 16 C LIG 1 -5.247 -0.789 0.696 0.00 0.00 +0.059 A BRANCH 16 17 ATOM 17 C LIG 1 -5.408 -2.144 1.217 0.00 0.00 -0.001 A ATOM 18 C LIG 1 -5.095 -2.439 2.547 0.00 0.00 +0.010 A ATOM 19 C LIG 1 -5.275 -3.731 3.046 0.00 0.00 +0.001 A ATOM 20 C LIG 1 -5.773 -4.736 2.218 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -6.087 -4.452 0.891 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -5.907 -3.160 0.392 0.00 0.00 +0.010 A ENDBRANCH 16 17 BRANCH 12 23 ATOM 23 N LIG 1 -4.103 4.720 -1.369 0.00 0.00 -0.197 NA ATOM 24 C LIG 1 -3.633 4.663 -2.445 0.00 0.00 +0.041 C ATOM 25 S LIG 1 -2.901 4.617 -4.089 0.00 0.00 +0.021 S ENDBRANCH 12 23 ENDBRANCH 5 7 ENDBRANCH 3 5 BRANCH 1 26 ATOM 26 C LIG 1 0.807 0.788 -0.003 0.00 0.00 +0.159 C BRANCH 26 29 ATOM 27 N LIG 1 2.894 -0.353 -0.618 0.00 0.00 -0.301 N ATOM 28 H LIG 1 2.781 0.112 -1.512 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 1.788 -0.385 0.205 0.00 0.00 +0.234 C ATOM 30 O LIG 1 1.623 -1.242 1.071 0.00 0.00 -0.274 OA BRANCH 27 31 ATOM 31 C LIG 1 3.885 -1.435 -0.574 0.00 0.00 +0.186 C BRANCH 31 32 ATOM 32 C LIG 1 3.472 -2.509 -1.580 0.00 0.00 +0.328 C ATOM 33 O LIG 1 2.849 -2.282 -2.612 0.00 0.00 -0.249 OA BRANCH 32 34 ATOM 34 O LIG 1 3.942 -3.729 -1.199 0.00 0.00 -0.464 OA BRANCH 34 36 ATOM 35 C LIG 1 4.153 -6.087 -1.522 0.00 0.00 +0.048 C ATOM 36 C LIG 1 3.586 -4.798 -2.084 0.00 0.00 +0.229 C ENDBRANCH 34 36 ENDBRANCH 32 34 ENDBRANCH 31 32 BRANCH 31 37 ATOM 37 C LIG 1 5.286 -0.936 -0.953 0.00 0.00 +0.069 C BRANCH 37 38 ATOM 38 C LIG 1 5.828 0.091 0.015 0.00 0.00 -0.045 A ATOM 39 C LIG 1 5.871 1.447 -0.336 0.00 0.00 +0.004 A ATOM 40 C LIG 1 6.352 2.396 0.567 0.00 0.00 +0.000 A ATOM 41 C LIG 1 6.794 2.000 1.828 0.00 0.00 +0.000 A ATOM 42 C LIG 1 6.756 0.654 2.186 0.00 0.00 +0.000 A ATOM 43 C LIG 1 6.275 -0.297 1.285 0.00 0.00 +0.004 A ENDBRANCH 37 38 ENDBRANCH 31 37 ENDBRANCH 27 31 ENDBRANCH 26 29 BRANCH 26 44 ATOM 44 C LIG 1 1.415 2.073 0.578 0.00 0.00 +0.034 C BRANCH 44 45 ATOM 45 C LIG 1 0.532 3.330 0.428 0.00 0.00 -0.015 C ATOM 46 C LIG 1 0.259 3.681 -1.035 0.00 0.00 +0.007 C ATOM 47 C LIG 1 1.203 4.516 1.127 0.00 0.00 +0.007 C ENDBRANCH 44 45 ENDBRANCH 26 44 ENDBRANCH 1 26 TORSDOF 14