REMARK Name = BDB009722 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.422 -1.505 0.193 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -1.027 -0.297 -0.424 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.572 -0.363 -0.626 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -3.104 -1.779 -0.394 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -2.670 -2.321 0.977 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -3.189 -3.772 1.100 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -1.137 -2.372 1.021 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -0.561 -3.155 1.779 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.646 1.008 0.282 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.512 1.109 1.677 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.153 2.318 2.279 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.060 3.448 1.494 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.525 4.928 2.234 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.093 3.381 0.114 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.449 2.170 -0.487 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.002 0.169 -1.992 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.777 1.338 -2.069 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.164 1.848 -3.309 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -5.106 3.286 -3.384 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -3.791 1.205 -4.486 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.024 0.043 -4.423 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -2.632 -0.473 -3.186 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.050 -1.766 0.072 0.00 0.00 +0.092 C BRANCH 23 25 ATOM 24 C LIG 1 2.191 -0.307 -1.788 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.613 -1.650 -1.367 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 1.879 -1.057 1.167 0.00 0.00 +0.128 C BRANCH 26 27 ATOM 27 N LIG 1 3.261 -1.565 1.219 0.00 0.00 -0.188 NA ATOM 28 H LIG 1 3.389 -2.577 1.291 0.00 0.00 +0.148 HD BRANCH 27 29 ATOM 29 S LIG 1 4.338 -0.749 2.227 0.00 0.00 +0.058 S ATOM 30 O LIG 1 3.604 -0.248 3.367 0.00 0.00 -0.153 OA ATOM 31 O LIG 1 5.489 -1.611 2.375 0.00 0.00 -0.153 OA BRANCH 29 32 ATOM 32 C LIG 1 4.821 0.625 1.211 0.00 0.00 +0.105 A ATOM 33 C LIG 1 4.248 1.884 1.427 0.00 0.00 +0.030 A ATOM 34 C LIG 1 4.632 2.961 0.625 0.00 0.00 +0.021 A ATOM 35 C LIG 1 5.592 2.783 -0.380 0.00 0.00 +0.052 A ATOM 36 C LIG 1 6.171 1.522 -0.579 0.00 0.00 +0.021 A ATOM 37 C LIG 1 5.789 0.441 0.220 0.00 0.00 +0.030 A BRANCH 35 38 ATOM 38 C LIG 1 5.982 3.889 -1.205 0.00 0.00 +0.099 C ATOM 39 N LIG 1 6.296 4.780 -1.878 0.00 0.00 -0.191 NA ENDBRANCH 35 38 ENDBRANCH 29 32 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 40 ATOM 40 C LIG 1 -3.149 -1.507 2.194 0.00 0.00 +0.136 C BRANCH 40 41 ATOM 41 C LIG 1 -4.644 -1.419 2.328 0.00 0.00 +0.306 C ATOM 42 O LIG 1 -5.407 -0.871 1.549 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 -5.102 -1.996 3.454 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 -6.068 -1.832 3.440 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 5 40 TORSDOF 12