REMARK Name = BDB056456 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.449 -2.554 0.931 0.00 0.00 +0.192 A ATOM 2 N LIG 1 0.660 -2.000 0.420 0.00 0.00 -0.207 NA ATOM 3 C LIG 1 1.192 -2.553 -0.682 0.00 0.00 +0.130 A ATOM 4 C LIG 1 0.613 -3.656 -1.270 0.00 0.00 +0.084 A ATOM 5 C LIG 1 -0.513 -4.142 -0.654 0.00 0.00 +0.135 A ATOM 6 CL LIG 1 -1.330 -5.513 -1.285 0.00 0.00 -0.062 Cl ATOM 7 N LIG 1 -1.070 -3.627 0.446 0.00 0.00 -0.210 NA ENDROOT BRANCH 3 8 ATOM 8 N LIG 1 2.342 -2.009 -1.295 0.00 0.00 -0.279 N ATOM 9 H LIG 1 3.025 -2.731 -1.495 0.00 0.00 +0.155 HD BRANCH 8 10 ATOM 10 C LIG 1 2.935 -0.837 -0.960 0.00 0.00 +0.164 A ATOM 11 S LIG 1 2.097 0.624 -0.585 0.00 0.00 -0.057 S ATOM 12 C LIG 1 3.588 1.444 -0.366 0.00 0.00 +0.016 A ATOM 13 C LIG 1 3.597 2.865 0.079 0.00 0.00 +0.054 C ATOM 14 C LIG 1 4.627 0.579 -0.662 0.00 0.00 +0.083 A ATOM 15 N LIG 1 4.243 -0.711 -0.991 0.00 0.00 -0.224 NA BRANCH 14 16 ATOM 16 C LIG 1 6.040 0.925 -0.616 0.00 0.00 +0.001 A ATOM 17 C LIG 1 6.930 0.085 0.067 0.00 0.00 +0.011 A ATOM 18 C LIG 1 8.293 0.388 0.121 0.00 0.00 +0.016 A ATOM 19 C LIG 1 8.771 1.530 -0.517 0.00 0.00 +0.018 A ATOM 20 BR LIG 1 10.614 1.943 -0.447 0.00 0.00 -0.050 Br ATOM 21 C LIG 1 7.901 2.367 -1.214 0.00 0.00 +0.016 A ATOM 22 C LIG 1 6.537 2.062 -1.267 0.00 0.00 +0.011 A ENDBRANCH 14 16 ENDBRANCH 8 10 ENDBRANCH 3 8 BRANCH 1 23 ATOM 23 S LIG 1 -1.157 -1.765 2.350 0.00 0.00 -0.071 S BRANCH 23 24 ATOM 24 C LIG 1 -2.503 -0.821 1.522 0.00 0.00 +0.162 C BRANCH 24 25 ATOM 25 C LIG 1 -1.919 -0.030 0.362 0.00 0.00 +0.318 C ATOM 26 O LIG 1 -1.924 -0.341 -0.819 0.00 0.00 -0.250 OA BRANCH 25 27 ATOM 27 O LIG 1 -1.333 1.120 0.756 0.00 0.00 -0.480 OA ATOM 28 H LIG 1 -0.917 1.467 -0.062 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 24 25 BRANCH 24 29 ATOM 29 C LIG 1 -3.659 -1.744 1.098 0.00 0.00 +0.026 C BRANCH 29 30 ATOM 30 C LIG 1 -5.031 -1.050 1.072 0.00 0.00 +0.002 C BRANCH 30 31 ATOM 31 C LIG 1 -5.165 0.037 0.002 0.00 0.00 +0.000 C BRANCH 31 32 ATOM 32 C LIG 1 -6.586 0.606 -0.098 0.00 0.00 -0.000 C BRANCH 32 34 ATOM 33 C LIG 1 -6.663 1.753 2.195 0.00 0.00 +0.004 C ATOM 34 C LIG 1 -6.815 1.898 0.691 0.00 0.00 -0.003 C ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 24 29 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 12