REMARK Name = BDB029588 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.919 -2.485 -0.184 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 1.266 -1.682 0.679 0.00 0.00 +0.247 C ATOM 3 N LIG 1 0.521 -1.447 1.837 0.00 0.00 -0.294 N ATOM 4 C LIG 1 0.818 -0.301 2.691 0.00 0.00 +0.119 C ATOM 5 C LIG 1 2.315 -0.203 2.900 0.00 0.00 +0.012 C ATOM 6 C LIG 1 2.925 -0.978 4.056 0.00 0.00 +0.014 C ATOM 7 C LIG 1 2.807 0.516 4.139 0.00 0.00 +0.014 C ATOM 8 C LIG 1 3.069 -0.194 1.583 0.00 0.00 -0.027 A ATOM 9 C LIG 1 4.263 0.505 1.352 0.00 0.00 +0.007 A ATOM 10 C LIG 1 4.895 0.478 0.101 0.00 0.00 +0.023 A ATOM 11 C LIG 1 4.362 -0.249 -0.966 0.00 0.00 +0.032 A ATOM 12 C LIG 1 3.176 -0.954 -0.749 0.00 0.00 +0.036 A ATOM 13 C LIG 1 2.539 -0.923 0.502 0.00 0.00 +0.042 A ENDROOT BRANCH 11 14 ATOM 14 N LIG 1 4.944 -0.259 -2.247 0.00 0.00 -0.313 N ATOM 15 H LIG 1 4.657 -1.050 -2.817 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 5.609 0.746 -2.970 0.00 0.00 +0.053 A ATOM 17 C LIG 1 6.404 0.412 -4.062 0.00 0.00 +0.158 A ATOM 18 N LIG 1 7.104 1.311 -4.792 0.00 0.00 -0.156 NA ATOM 19 N LIG 1 7.048 2.620 -4.454 0.00 0.00 -0.158 NA ATOM 20 C LIG 1 6.303 2.991 -3.394 0.00 0.00 +0.137 A ATOM 21 C LIG 1 5.581 2.092 -2.629 0.00 0.00 +0.046 A ENDBRANCH 14 16 ENDBRANCH 11 14 BRANCH 3 22 ATOM 22 C LIG 1 -0.789 -2.088 1.975 0.00 0.00 +0.140 C BRANCH 22 23 ATOM 23 C LIG 1 -2.001 -1.226 1.548 0.00 0.00 +0.146 C BRANCH 23 24 ATOM 24 O LIG 1 -2.152 -0.133 2.470 0.00 0.00 -0.389 OA ATOM 25 H LIG 1 -2.492 -0.506 3.302 0.00 0.00 +0.210 HD ENDBRANCH 23 24 BRANCH 23 26 ATOM 26 C LIG 1 -1.885 -0.706 0.092 0.00 0.00 +0.117 C BRANCH 26 27 ATOM 27 N LIG 1 -3.075 -0.091 -0.534 0.00 0.00 -0.295 NA ATOM 28 C LIG 1 -4.153 -1.058 -0.787 0.00 0.00 +0.120 C ATOM 29 C LIG 1 -5.375 -0.431 -1.431 0.00 0.00 -0.030 A ATOM 30 C LIG 1 -5.608 0.953 -1.339 0.00 0.00 -0.042 A ATOM 31 C LIG 1 -6.759 1.506 -1.919 0.00 0.00 +0.004 A ATOM 32 C LIG 1 -7.687 0.688 -2.562 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -7.470 -0.687 -2.636 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -4.592 1.849 -0.674 0.00 0.00 +0.051 C ATOM 35 C LIG 1 -6.321 -1.244 -2.072 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -3.589 1.072 0.196 0.00 0.00 +0.089 C ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 7