REMARK Name = BDB010805 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.490 -1.606 0.716 0.00 0.00 +0.122 A ATOM 2 N LIG 1 -0.664 -0.666 0.117 0.00 0.00 -0.323 N ATOM 3 C LIG 1 0.606 -0.825 0.634 0.00 0.00 +0.128 A ATOM 4 C LIG 1 0.464 -1.844 1.560 0.00 0.00 +0.184 A ATOM 5 N LIG 1 1.451 -2.308 2.341 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 2.600 -1.650 2.136 0.00 0.00 +0.203 A ATOM 7 N LIG 1 2.842 -0.655 1.263 0.00 0.00 -0.208 NA ATOM 8 C LIG 1 1.850 -0.218 0.461 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -0.806 -2.332 1.584 0.00 0.00 -0.212 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 3.736 -2.097 2.972 0.00 0.00 +0.220 A ATOM 11 N LIG 1 3.543 -3.078 3.870 0.00 0.00 -0.269 N ATOM 12 H LIG 1 2.683 -3.570 4.056 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 4.716 -3.285 4.480 0.00 0.00 +0.440 A ATOM 14 O LIG 1 4.934 -4.104 5.359 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 5.641 -2.420 3.949 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 4.952 -1.652 2.954 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 N LIG 1 2.090 0.794 -0.458 0.00 0.00 -0.324 N ATOM 18 H LIG 1 1.593 0.670 -1.328 0.00 0.00 +0.148 HD BRANCH 17 19 ATOM 19 C LIG 1 3.469 1.265 -0.638 0.00 0.00 +0.072 C ATOM 20 C LIG 1 3.385 2.691 -1.189 0.00 0.00 +0.028 C BRANCH 19 21 ATOM 21 C LIG 1 4.261 0.311 -1.551 0.00 0.00 +0.009 C ATOM 22 C LIG 1 3.901 0.193 -3.056 0.00 0.00 +0.005 C ATOM 23 C LIG 1 5.139 1.044 -3.386 0.00 0.00 +0.001 C ATOM 24 C LIG 1 5.694 0.711 -1.990 0.00 0.00 +0.005 C ENDBRANCH 19 21 ENDBRANCH 17 19 ENDBRANCH 8 17 BRANCH 1 25 ATOM 25 C LIG 1 -2.964 -1.792 0.403 0.00 0.00 +0.111 C BRANCH 25 26 ATOM 26 C LIG 1 -3.178 -2.780 -0.737 0.00 0.00 -0.035 A ATOM 27 C LIG 1 -2.636 -4.075 -0.694 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -2.849 -4.971 -1.743 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -3.610 -4.587 -2.845 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -4.162 -3.309 -2.898 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -3.949 -2.411 -1.851 0.00 0.00 +0.004 A ENDBRANCH 25 26 BRANCH 25 32 ATOM 32 C LIG 1 -3.757 -2.213 1.657 0.00 0.00 +0.175 C BRANCH 32 34 ATOM 33 C LIG 1 -4.592 -1.411 3.716 0.00 0.00 +0.194 C ATOM 34 O LIG 1 -3.984 -1.057 2.480 0.00 0.00 -0.382 OA ENDBRANCH 32 34 ENDBRANCH 25 32 ENDBRANCH 1 25 BRANCH 2 35 ATOM 35 C LIG 1 -1.063 0.308 -0.884 0.00 0.00 +0.127 C BRANCH 35 36 ATOM 36 C LIG 1 -1.171 1.750 -0.355 0.00 0.00 +0.009 C ATOM 37 C LIG 1 -2.344 1.941 0.612 0.00 0.00 +0.005 C ATOM 38 C LIG 1 -2.365 3.353 1.207 0.00 0.00 +0.003 C ATOM 39 C LIG 1 -1.974 4.465 0.216 0.00 0.00 -0.014 C ATOM 40 C LIG 1 -0.579 5.023 0.516 0.00 0.00 +0.007 C ATOM 41 C LIG 1 -2.088 3.991 -1.235 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -1.267 2.736 -1.535 0.00 0.00 +0.005 C ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 10