REMARK Name = BDB041470 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.481 0.588 2.064 0.00 0.00 -0.181 N ATOM 2 H LIG 1 -0.004 1.478 2.140 0.00 0.00 +0.177 HD ATOM 3 C LIG 1 -0.047 -0.454 1.238 0.00 0.00 +0.263 C ATOM 4 O LIG 1 -0.573 -1.555 1.207 0.00 0.00 -0.269 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.104 -0.140 0.346 0.00 0.00 +0.039 A ATOM 6 C LIG 1 1.870 -1.213 -0.141 0.00 0.00 +0.019 A ATOM 7 C LIG 1 3.000 -1.047 -0.980 0.00 0.00 -0.013 A ATOM 8 C LIG 1 3.315 0.291 -1.343 0.00 0.00 -0.020 A ATOM 9 C LIG 1 2.534 1.367 -0.865 0.00 0.00 +0.006 A ATOM 10 C LIG 1 1.443 1.159 -0.024 0.00 0.00 +0.013 A BRANCH 7 11 ATOM 11 C LIG 1 3.815 -2.321 -1.492 0.00 0.00 +0.151 C ATOM 12 O LIG 1 5.264 -2.216 -1.336 0.00 0.00 -0.372 OA ATOM 13 C LIG 1 5.330 -3.594 -0.897 0.00 0.00 +0.163 C ATOM 14 C LIG 1 3.825 -3.623 -0.666 0.00 0.00 +0.064 C ENDBRANCH 7 11 BRANCH 8 15 ATOM 15 C LIG 1 4.467 0.620 -2.279 0.00 0.00 +0.179 C BRANCH 15 16 ATOM 16 N LIG 1 5.498 1.413 -1.619 0.00 0.00 -0.267 N ATOM 17 N LIG 1 5.524 2.756 -1.780 0.00 0.00 -0.179 NA ATOM 18 C LIG 1 6.587 3.139 -1.067 0.00 0.00 +0.134 A ATOM 19 C LIG 1 7.245 2.055 -0.459 0.00 0.00 +0.041 A ATOM 20 C LIG 1 6.520 0.950 -0.838 0.00 0.00 +0.108 A ENDBRANCH 15 16 ENDBRANCH 8 15 ENDBRANCH 3 5 BRANCH 1 21 ATOM 21 S LIG 1 -1.728 0.453 3.169 0.00 0.00 +0.078 S ATOM 22 O LIG 1 -1.396 -0.646 4.047 0.00 0.00 -0.150 OA ATOM 23 O LIG 1 -1.904 1.797 3.684 0.00 0.00 -0.150 OA BRANCH 21 25 ATOM 24 C LIG 1 -4.019 -0.931 2.449 0.00 0.00 +0.147 A ATOM 25 C LIG 1 -3.137 0.102 2.155 0.00 0.00 +0.150 A ATOM 26 C LIG 1 -3.341 0.904 1.013 0.00 0.00 +0.036 A ATOM 27 C LIG 1 -4.419 0.678 0.140 0.00 0.00 -0.040 A ATOM 28 C LIG 1 -5.300 -0.370 0.469 0.00 0.00 +0.008 A ATOM 29 C LIG 1 -5.111 -1.154 1.611 0.00 0.00 +0.048 A BRANCH 27 30 ATOM 30 C LIG 1 -4.662 1.526 -1.121 0.00 0.00 -0.013 C ATOM 31 C LIG 1 -3.592 2.617 -1.355 0.00 0.00 +0.015 C ATOM 32 C LIG 1 -4.660 0.615 -2.368 0.00 0.00 +0.015 C ATOM 33 C LIG 1 -6.027 2.237 -1.012 0.00 0.00 +0.015 C ENDBRANCH 27 30 BRANCH 24 35 ATOM 34 C LIG 1 -3.415 -2.978 3.310 0.00 0.00 +0.277 C ATOM 35 O LIG 1 -3.917 -1.670 3.592 0.00 0.00 -0.493 OA ENDBRANCH 24 35 ENDBRANCH 21 25 ENDBRANCH 1 21 TORSDOF 8