REMARK Name = BDB031149 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.810 0.175 -0.837 0.00 0.00 +0.129 A ATOM 2 N LIG 1 -1.228 -0.828 -1.678 0.00 0.00 -0.346 N ATOM 3 H LIG 1 -2.035 -0.766 -2.291 0.00 0.00 +0.167 HD ATOM 4 C LIG 1 -0.420 -1.907 -1.476 0.00 0.00 +0.117 A ATOM 5 C LIG 1 0.485 -1.534 -0.498 0.00 0.00 +0.143 A ATOM 6 N LIG 1 0.216 -0.228 -0.113 0.00 0.00 -0.226 NA ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 -3.881 0.793 -0.637 0.00 0.00 +0.237 C ATOM 8 N LIG 1 -2.760 1.332 -0.048 0.00 0.00 -0.287 N ATOM 9 C LIG 1 -1.517 1.498 -0.798 0.00 0.00 +0.145 C ATOM 10 C LIG 1 -0.748 2.572 -0.033 0.00 0.00 +0.063 C ATOM 11 C LIG 1 -1.205 2.378 1.409 0.00 0.00 +0.134 C ATOM 12 C LIG 1 -2.679 2.000 1.243 0.00 0.00 +0.140 C ATOM 13 O LIG 1 -3.857 0.413 -1.815 0.00 0.00 -0.274 OA BRANCH 11 14 ATOM 14 O LIG 1 -1.027 3.577 2.146 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 -1.298 3.402 3.063 0.00 0.00 +0.210 HD ENDBRANCH 11 14 BRANCH 7 16 ATOM 16 C LIG 1 -5.167 0.640 0.214 0.00 0.00 +0.164 C BRANCH 16 19 ATOM 17 C LIG 1 -7.559 2.863 -1.711 0.00 0.00 +0.109 C ATOM 18 C LIG 1 -6.589 2.466 -0.630 0.00 0.00 +0.211 C ATOM 19 N LIG 1 -6.255 1.130 -0.639 0.00 0.00 -0.304 N ATOM 20 H LIG 1 -6.351 0.658 -1.532 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -6.135 3.274 0.173 0.00 0.00 -0.276 OA ENDBRANCH 16 19 BRANCH 16 22 ATOM 22 C LIG 1 -5.414 -0.826 0.698 0.00 0.00 -0.011 C ATOM 23 C LIG 1 -5.556 -1.830 -0.464 0.00 0.00 +0.013 C ATOM 24 C LIG 1 -4.258 -1.301 1.601 0.00 0.00 +0.013 C ATOM 25 C LIG 1 -6.711 -0.868 1.536 0.00 0.00 +0.013 C ENDBRANCH 16 22 ENDBRANCH 7 16 ENDBRANCH 1 9 BRANCH 5 26 ATOM 26 C LIG 1 1.565 -2.402 0.012 0.00 0.00 +0.266 C ATOM 27 N LIG 1 2.365 -1.967 1.078 0.00 0.00 -0.295 N ATOM 28 C LIG 1 2.217 -0.678 1.735 0.00 0.00 +0.132 C ATOM 29 O LIG 1 1.757 -3.502 -0.514 0.00 0.00 -0.268 OA BRANCH 27 30 ATOM 30 C LIG 1 3.572 -2.729 1.382 0.00 0.00 +0.142 C BRANCH 30 31 ATOM 31 C LIG 1 4.811 -2.116 0.767 0.00 0.00 -0.030 A ATOM 32 C LIG 1 5.041 -2.217 -0.612 0.00 0.00 +0.006 A ATOM 33 C LIG 1 6.174 -1.637 -1.188 0.00 0.00 +0.009 A ATOM 34 C LIG 1 7.100 -0.947 -0.397 0.00 0.00 -0.010 A ATOM 35 C LIG 1 6.872 -0.846 0.982 0.00 0.00 +0.009 A ATOM 36 C LIG 1 5.737 -1.424 1.558 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 8.274 -0.331 -1.011 0.00 0.00 +0.042 A ATOM 38 C LIG 1 8.363 0.666 -1.976 0.00 0.00 +0.053 A ATOM 39 C LIG 1 7.234 1.396 -2.612 0.00 0.00 +0.067 C ATOM 40 N LIG 1 9.655 1.000 -2.357 0.00 0.00 -0.252 NA ATOM 41 C LIG 1 10.516 0.268 -1.686 0.00 0.00 +0.156 A ATOM 42 S LIG 1 9.854 -0.850 -0.571 0.00 0.00 -0.075 S ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 5 26 TORSDOF 9