REMARK Name = BDB055917 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.405 -0.305 -0.493 0.00 0.00 +0.136 C ATOM 2 N LIG 1 -0.157 0.071 -0.012 0.00 0.00 -0.230 N ATOM 3 C LIG 1 0.838 -0.773 0.447 0.00 0.00 +0.311 C ATOM 4 N LIG 1 2.153 -0.418 0.167 0.00 0.00 -0.282 N ATOM 5 C LIG 1 3.189 -1.086 0.960 0.00 0.00 +0.128 C ATOM 6 C LIG 1 4.594 -0.543 0.679 0.00 0.00 +0.127 C ATOM 7 N LIG 1 4.936 -0.574 -0.748 0.00 0.00 -0.299 N ATOM 8 C LIG 1 6.226 -0.502 -1.244 0.00 0.00 +0.213 C ATOM 9 O LIG 1 6.480 -0.584 -2.446 0.00 0.00 -0.276 OA ATOM 10 C LIG 1 7.334 -0.321 -0.240 0.00 0.00 +0.109 C ATOM 11 C LIG 1 3.818 -0.704 -1.685 0.00 0.00 +0.127 C ATOM 12 C LIG 1 2.560 0.016 -1.177 0.00 0.00 +0.128 C ATOM 13 O LIG 1 0.590 -1.735 1.176 0.00 0.00 -0.252 OA ATOM 14 C LIG 1 -0.053 1.508 -0.164 0.00 0.00 +0.143 C ATOM 15 C LIG 1 -1.473 1.916 -0.625 0.00 0.00 +0.162 C ATOM 16 N LIG 1 -2.179 0.640 -0.931 0.00 0.00 -0.258 NA ENDROOT BRANCH 14 17 ATOM 17 C LIG 1 0.369 2.227 1.108 0.00 0.00 -0.024 A ATOM 18 C LIG 1 -0.167 1.878 2.361 0.00 0.00 +0.007 A ATOM 19 C LIG 1 0.217 2.559 3.518 0.00 0.00 +0.020 A ATOM 20 C LIG 1 1.139 3.597 3.433 0.00 0.00 +0.041 A ATOM 21 CL LIG 1 1.616 4.439 4.856 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 1.681 3.959 2.201 0.00 0.00 +0.020 A ATOM 23 C LIG 1 1.299 3.277 1.042 0.00 0.00 +0.007 A ENDBRANCH 14 17 BRANCH 15 24 ATOM 24 C LIG 1 -1.442 2.879 -1.798 0.00 0.00 -0.021 A ATOM 25 C LIG 1 -1.563 2.433 -3.122 0.00 0.00 +0.007 A ATOM 26 C LIG 1 -1.502 3.337 -4.185 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -1.320 4.694 -3.932 0.00 0.00 +0.041 A ATOM 28 CL LIG 1 -1.250 5.808 -5.240 0.00 0.00 -0.084 Cl ATOM 29 C LIG 1 -1.198 5.155 -2.625 0.00 0.00 +0.020 A ATOM 30 C LIG 1 -1.262 4.252 -1.562 0.00 0.00 +0.007 A ENDBRANCH 15 24 BRANCH 1 34 ATOM 31 C LIG 1 -2.360 -4.440 -0.883 0.00 0.00 +0.124 A ATOM 32 C LIG 1 -2.630 -3.790 0.321 0.00 0.00 +0.092 A ATOM 33 C LIG 1 -2.383 -2.418 0.460 0.00 0.00 +0.135 A ATOM 34 C LIG 1 -1.786 -1.717 -0.590 0.00 0.00 +0.057 A ATOM 35 C LIG 1 -1.522 -2.359 -1.801 0.00 0.00 +0.018 A ATOM 36 C LIG 1 -1.815 -3.716 -1.944 0.00 0.00 +0.046 A BRANCH 31 38 ATOM 37 C LIG 1 -3.230 -6.519 -0.138 0.00 0.00 +0.277 C ATOM 38 O LIG 1 -2.577 -5.765 -1.151 0.00 0.00 -0.495 OA ENDBRANCH 31 38 BRANCH 33 39 ATOM 39 O LIG 1 -2.691 -1.882 1.679 0.00 0.00 -0.489 OA BRANCH 39 40 ATOM 40 C LIG 1 -3.775 -0.941 1.682 0.00 0.00 +0.167 C ATOM 41 C LIG 1 -5.089 -1.552 1.203 0.00 0.00 +0.051 C ATOM 42 C LIG 1 -3.919 -0.465 3.130 0.00 0.00 +0.051 C ENDBRANCH 39 40 ENDBRANCH 33 39 ENDBRANCH 1 34 TORSDOF 6