REMARK Name = BDB055444 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.826 2.157 0.013 0.00 0.00 -0.199 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.099 0.963 -0.758 0.00 0.00 +0.093 A ATOM 3 C LIG 1 1.575 -0.309 -0.436 0.00 0.00 +0.150 A ATOM 4 C LIG 1 1.782 -1.410 -1.299 0.00 0.00 +0.026 A ATOM 5 C LIG 1 2.572 -1.210 -2.448 0.00 0.00 +0.012 A ATOM 6 C LIG 1 3.113 0.038 -2.752 0.00 0.00 +0.003 A ATOM 7 C LIG 1 2.864 1.122 -1.917 0.00 0.00 +0.028 A BRANCH 4 8 ATOM 8 C LIG 1 1.179 -2.738 -1.083 0.00 0.00 -0.014 A ATOM 9 C LIG 1 1.987 -3.879 -0.935 0.00 0.00 +0.010 A ATOM 10 C LIG 1 1.420 -5.141 -0.735 0.00 0.00 +0.020 A ATOM 11 C LIG 1 0.035 -5.277 -0.685 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -0.661 -6.830 -0.433 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -0.785 -4.163 -0.835 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -0.215 -2.901 -1.033 0.00 0.00 +0.010 A ENDBRANCH 4 8 BRANCH 3 15 ATOM 15 O LIG 1 0.806 -0.415 0.703 0.00 0.00 -0.493 OA ATOM 16 C LIG 1 1.389 -1.281 1.679 0.00 0.00 +0.277 C ENDBRANCH 3 15 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 S LIG 1 0.484 3.090 -0.507 0.00 0.00 +0.075 S ATOM 18 O LIG 1 0.358 4.228 0.386 0.00 0.00 -0.150 OA ATOM 19 O LIG 1 0.605 3.332 -1.931 0.00 0.00 -0.150 OA BRANCH 17 20 ATOM 20 C LIG 1 -0.963 2.055 -0.209 0.00 0.00 +0.112 A ATOM 21 C LIG 1 -1.613 1.292 -1.212 0.00 0.00 -0.017 A ATOM 22 C LIG 1 -1.108 1.240 -2.634 0.00 0.00 +0.046 C ATOM 23 C LIG 1 -2.813 0.603 -0.871 0.00 0.00 -0.004 A ATOM 24 C LIG 1 -3.599 -0.154 -1.917 0.00 0.00 +0.048 C ATOM 25 C LIG 1 -3.268 0.618 0.460 0.00 0.00 +0.125 A ATOM 26 C LIG 1 -2.642 1.407 1.422 0.00 0.00 +0.048 A ATOM 27 C LIG 1 -1.503 2.129 1.087 0.00 0.00 +0.032 A BRANCH 25 28 ATOM 28 O LIG 1 -4.408 -0.070 0.793 0.00 0.00 -0.478 OA BRANCH 28 29 ATOM 29 C LIG 1 -4.168 -1.127 1.727 0.00 0.00 +0.278 C ATOM 30 C LIG 1 -5.469 -1.340 2.493 0.00 0.00 +0.064 C BRANCH 29 31 ATOM 31 C LIG 1 -3.772 -2.451 1.057 0.00 0.00 +0.346 C ATOM 32 O LIG 1 -3.915 -2.719 -0.127 0.00 0.00 -0.247 OA BRANCH 31 33 ATOM 33 O LIG 1 -3.236 -3.352 1.921 0.00 0.00 -0.478 OA ATOM 34 H LIG 1 -3.169 -3.045 2.844 0.00 0.00 +0.295 HD ENDBRANCH 31 33 ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 17 20 ENDBRANCH 1 17 BRANCH 1 35 ATOM 35 C LIG 1 2.126 2.109 1.462 0.00 0.00 +0.132 C BRANCH 35 36 ATOM 36 C LIG 1 2.938 3.319 1.938 0.00 0.00 +0.020 C BRANCH 36 38 ATOM 37 C LIG 1 4.317 4.355 0.063 0.00 0.00 +0.004 C ATOM 38 C LIG 1 4.319 3.453 1.288 0.00 0.00 -0.002 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 12