REMARK Name = BDB063039 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.778 -0.919 0.535 0.00 0.00 +0.030 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.924 0.056 0.243 0.00 0.00 +0.082 C BRANCH 2 3 ATOM 3 N LIG 1 3.161 -0.342 0.923 0.00 0.00 -0.313 NA ATOM 4 H LIG 1 2.971 -0.453 1.921 0.00 0.00 +0.122 HD BRANCH 3 5 ATOM 5 C LIG 1 4.196 0.682 0.737 0.00 0.00 +0.122 C BRANCH 5 6 ATOM 6 C LIG 1 5.508 0.315 1.448 0.00 0.00 +0.244 C BRANCH 6 7 ATOM 7 O LIG 1 6.516 1.319 1.221 0.00 0.00 -0.490 OA BRANCH 7 9 ATOM 8 C LIG 1 6.046 3.637 1.579 0.00 0.00 +0.040 A ATOM 9 C LIG 1 6.406 2.381 2.077 0.00 0.00 +0.129 A ATOM 10 C LIG 1 6.697 2.235 3.435 0.00 0.00 +0.046 A ATOM 11 C LIG 1 6.568 3.327 4.296 0.00 0.00 +0.004 A ATOM 12 C LIG 1 6.159 4.568 3.803 0.00 0.00 +0.001 A ATOM 13 C LIG 1 5.898 4.727 2.441 0.00 0.00 +0.013 A BRANCH 8 18 ATOM 14 C LIG 1 1.939 5.180 -1.232 0.00 0.00 +0.090 C ATOM 15 C LIG 1 3.076 4.716 -2.054 0.00 0.00 +0.153 A ATOM 16 N LIG 1 4.253 4.247 -1.512 0.00 0.00 -0.191 N ATOM 17 N LIG 1 4.532 4.149 -0.180 0.00 0.00 -0.166 NA ATOM 18 C LIG 1 5.752 3.820 0.139 0.00 0.00 +0.083 C ATOM 19 C LIG 1 6.944 3.693 -0.798 0.00 0.00 +0.135 C ATOM 20 S LIG 1 6.486 3.023 -2.407 0.00 0.00 -0.078 S ATOM 21 C LIG 1 4.987 3.842 -2.599 0.00 0.00 +0.212 A ATOM 22 N LIG 1 4.352 4.104 -3.715 0.00 0.00 -0.121 NA ATOM 23 N LIG 1 3.139 4.662 -3.371 0.00 0.00 -0.132 NA ENDBRANCH 8 18 ENDBRANCH 7 9 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 3 5 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 C LIG 1 0.992 -2.294 -0.102 0.00 0.00 +0.082 C BRANCH 24 25 ATOM 25 N LIG 1 -0.035 -3.283 0.263 0.00 0.00 -0.313 NA ATOM 26 H LIG 1 0.238 -4.181 -0.144 0.00 0.00 +0.122 HD BRANCH 25 27 ATOM 27 C LIG 1 -1.376 -2.926 -0.215 0.00 0.00 +0.122 C BRANCH 27 28 ATOM 28 C LIG 1 -2.380 -4.057 0.059 0.00 0.00 +0.244 C BRANCH 28 29 ATOM 29 O LIG 1 -3.711 -3.651 -0.275 0.00 0.00 -0.490 OA BRANCH 29 30 ATOM 30 C LIG 1 -4.486 -3.057 0.687 0.00 0.00 +0.129 A ATOM 31 C LIG 1 -5.826 -2.795 0.353 0.00 0.00 +0.040 A ATOM 32 C LIG 1 -6.675 -2.144 1.264 0.00 0.00 +0.013 A ATOM 33 C LIG 1 -6.202 -1.767 2.518 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -4.878 -2.025 2.858 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -4.024 -2.660 1.948 0.00 0.00 +0.046 A BRANCH 31 36 ATOM 36 C LIG 1 -6.408 -3.166 -0.972 0.00 0.00 +0.083 C ATOM 37 C LIG 1 -6.095 -4.562 -1.494 0.00 0.00 +0.135 C ATOM 38 S LIG 1 -7.493 -5.281 -2.384 0.00 0.00 -0.078 S ATOM 39 C LIG 1 -7.948 -3.874 -3.262 0.00 0.00 +0.212 A ATOM 40 N LIG 1 -7.697 -2.621 -2.764 0.00 0.00 -0.191 N ATOM 41 C LIG 1 -8.260 -1.772 -3.691 0.00 0.00 +0.153 A ATOM 42 N LIG 1 -8.770 -2.473 -4.686 0.00 0.00 -0.132 NA ATOM 43 C LIG 1 -8.251 -0.302 -3.545 0.00 0.00 +0.090 C ATOM 44 N LIG 1 -8.582 -3.808 -4.405 0.00 0.00 -0.121 NA ATOM 45 N LIG 1 -7.102 -2.250 -1.592 0.00 0.00 -0.166 NA ENDBRANCH 31 36 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 14