REMARK Name = BDB052117 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.619 -0.817 1.900 0.00 0.00 +0.237 C ATOM 2 N LIG 1 0.347 -0.001 2.441 0.00 0.00 -0.291 N ATOM 3 C LIG 1 0.574 1.425 2.198 0.00 0.00 +0.132 C ATOM 4 C LIG 1 1.548 1.815 3.312 0.00 0.00 +0.031 C ATOM 5 C LIG 1 2.400 0.561 3.480 0.00 0.00 +0.021 C ATOM 6 C LIG 1 1.401 -0.566 3.267 0.00 0.00 +0.108 C ATOM 7 O LIG 1 -0.640 -2.029 2.143 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.183 1.651 0.828 0.00 0.00 +0.101 A ATOM 9 S LIG 1 0.930 3.152 0.020 0.00 0.00 -0.058 S ATOM 10 C LIG 1 1.826 2.571 -1.301 0.00 0.00 +0.106 A ATOM 11 CL LIG 1 2.043 3.579 -2.671 0.00 0.00 -0.074 Cl ATOM 12 C LIG 1 2.289 1.296 -1.060 0.00 0.00 +0.097 A ATOM 13 N LIG 1 1.906 0.774 0.165 0.00 0.00 -0.241 NA BRANCH 12 14 ATOM 14 C LIG 1 3.135 0.530 -1.962 0.00 0.00 +0.010 A ATOM 15 C LIG 1 4.494 0.879 -2.219 0.00 0.00 -0.009 A ATOM 16 C LIG 1 5.236 0.070 -3.117 0.00 0.00 -0.017 A ATOM 17 C LIG 1 6.573 0.388 -3.409 0.00 0.00 +0.008 A ATOM 18 C LIG 1 7.194 1.491 -2.821 0.00 0.00 +0.001 A ATOM 19 C LIG 1 6.489 2.288 -1.928 0.00 0.00 +0.001 A ATOM 20 C LIG 1 4.637 -1.054 -3.711 0.00 0.00 +0.008 A ATOM 21 C LIG 1 3.315 -1.394 -3.432 0.00 0.00 +0.001 A ATOM 22 C LIG 1 5.163 1.982 -1.627 0.00 0.00 +0.009 A ATOM 23 C LIG 1 2.570 -0.606 -2.560 0.00 0.00 +0.011 A ENDBRANCH 12 14 ENDBRANCH 3 8 BRANCH 1 24 ATOM 24 C LIG 1 -1.738 -0.175 1.042 0.00 0.00 +0.162 C BRANCH 24 25 ATOM 25 C LIG 1 -2.860 0.396 1.945 0.00 0.00 +0.018 C ATOM 26 C LIG 1 -3.671 -0.688 2.683 0.00 0.00 +0.006 C ATOM 27 C LIG 1 -4.766 -0.083 3.546 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -5.689 0.817 2.724 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -4.902 1.909 2.007 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -3.799 1.314 1.136 0.00 0.00 +0.006 C ENDBRANCH 24 25 BRANCH 24 32 ATOM 31 C LIG 1 -1.613 -1.410 -1.090 0.00 0.00 +0.230 C ATOM 32 N LIG 1 -2.230 -1.204 0.134 0.00 0.00 -0.302 N ATOM 33 H LIG 1 -2.565 -2.051 0.579 0.00 0.00 +0.150 HD ATOM 34 O LIG 1 -0.855 -0.592 -1.609 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 C LIG 1 -2.003 -2.745 -1.747 0.00 0.00 +0.137 C ATOM 36 C LIG 1 -0.881 -3.296 -2.626 0.00 0.00 +0.034 C BRANCH 35 38 ATOM 37 C LIG 1 -3.282 -1.701 -3.568 0.00 0.00 +0.101 C ATOM 38 N LIG 1 -3.308 -2.630 -2.445 0.00 0.00 -0.309 NA ATOM 39 H LIG 1 -3.575 -3.555 -2.792 0.00 0.00 +0.122 HD ENDBRANCH 35 38 ENDBRANCH 31 35 ENDBRANCH 24 32 ENDBRANCH 1 24 TORSDOF 7