REMARK Name = BDB016507 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.570 -0.886 5.016 0.00 0.00 -0.268 OA ATOM 2 C LIG 1 1.273 -0.773 3.825 0.00 0.00 +0.267 C ATOM 3 C LIG 1 0.688 -1.952 3.116 0.00 0.00 +0.126 A ATOM 4 N LIG 1 -0.229 -1.710 2.146 0.00 0.00 -0.242 NA ATOM 5 C LIG 1 -0.746 -2.775 1.491 0.00 0.00 +0.075 A ATOM 6 C LIG 1 -0.412 -4.087 1.804 0.00 0.00 +0.028 A ATOM 7 C LIG 1 0.494 -4.316 2.838 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -1.599 -2.450 0.368 0.00 0.00 +0.038 A ATOM 9 C LIG 1 -1.788 -3.088 -0.876 0.00 0.00 +0.144 A ATOM 10 N LIG 1 -2.555 -2.376 -1.708 0.00 0.00 -0.179 NA ATOM 11 N LIG 1 -2.898 -1.297 -0.979 0.00 0.00 -0.271 N ATOM 12 C LIG 1 -3.694 -0.239 -1.577 0.00 0.00 +0.145 C ATOM 13 C LIG 1 -2.850 0.826 -2.293 0.00 0.00 +0.046 C ATOM 14 C LIG 1 -1.955 1.674 -1.387 0.00 0.00 +0.168 C ATOM 15 S LIG 1 -2.846 2.971 -0.535 0.00 0.00 -0.029 S ATOM 16 O LIG 1 -4.027 2.381 0.067 0.00 0.00 -0.174 OA ATOM 17 O LIG 1 -2.971 4.102 -1.433 0.00 0.00 -0.174 OA ATOM 18 C LIG 1 -1.776 3.429 0.806 0.00 0.00 +0.184 C ATOM 19 C LIG 1 -0.558 4.210 0.350 0.00 0.00 +0.127 C ATOM 20 N LIG 1 0.418 4.341 1.425 0.00 0.00 -0.308 N ATOM 21 H LIG 1 0.313 5.127 2.056 0.00 0.00 +0.149 HD ATOM 22 C LIG 1 1.140 3.315 2.006 0.00 0.00 +0.266 C ATOM 23 O LIG 1 1.542 3.464 3.161 0.00 0.00 -0.268 OA ATOM 24 C LIG 1 1.363 2.059 1.270 0.00 0.00 +0.168 A ATOM 25 C LIG 1 1.498 0.761 1.854 0.00 0.00 +0.084 A ATOM 26 C LIG 1 1.778 -0.070 0.796 0.00 0.00 +0.132 A ATOM 27 N LIG 1 1.770 0.708 -0.323 0.00 0.00 -0.266 N ATOM 28 N LIG 1 1.452 1.992 -0.074 0.00 0.00 -0.164 NA ATOM 29 C LIG 1 -2.372 -1.310 0.279 0.00 0.00 +0.118 A ATOM 30 C LIG 1 1.057 -3.233 3.508 0.00 0.00 +0.033 A ATOM 31 N LIG 1 1.413 0.451 3.201 0.00 0.00 -0.277 N ATOM 32 H LIG 1 1.533 1.232 3.844 0.00 0.00 +0.155 HD ENDROOT BRANCH 27 33 ATOM 33 C LIG 1 2.067 0.300 -1.695 0.00 0.00 +0.112 C ATOM 34 C LIG 1 3.506 -0.213 -1.837 0.00 0.00 +0.055 C ATOM 35 C LIG 1 3.614 -1.083 -3.077 0.00 0.00 +0.162 C ATOM 36 O LIG 1 2.789 -2.244 -3.001 0.00 0.00 -0.380 OA ATOM 37 C LIG 1 1.581 -2.107 -2.254 0.00 0.00 +0.162 C ATOM 38 C LIG 1 1.035 -0.689 -2.253 0.00 0.00 +0.055 C ENDBRANCH 27 33 TORSDOF 1