REMARK Name = BDB009892 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.343 -0.358 0.101 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.877 0.310 -0.439 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.187 -0.522 -0.362 0.00 0.00 +0.046 C ATOM 4 C LIG 1 -1.903 -1.992 -0.667 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -0.845 -2.568 0.282 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -0.563 -4.024 -0.150 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.446 -1.752 0.146 0.00 0.00 +0.223 C ATOM 8 O LIG 1 1.536 -2.324 0.174 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.124 1.677 0.206 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.274 1.812 1.596 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.520 3.063 2.168 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.621 4.188 1.354 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -1.926 5.727 2.060 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -1.477 4.075 -0.026 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.231 2.825 -0.599 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.285 0.018 -1.267 0.00 0.00 -0.023 A ATOM 17 C LIG 1 -4.455 0.558 -0.714 0.00 0.00 +0.027 A ATOM 18 C LIG 1 -5.443 1.071 -1.549 0.00 0.00 +0.059 A ATOM 19 CL LIG 1 -6.881 1.737 -0.892 0.00 0.00 -0.082 Cl ATOM 20 C LIG 1 -5.234 1.032 -2.917 0.00 0.00 +0.130 A ATOM 21 N LIG 1 -4.120 0.520 -3.492 0.00 0.00 -0.262 NA ATOM 22 C LIG 1 -3.177 0.027 -2.658 0.00 0.00 +0.114 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.618 0.444 0.053 0.00 0.00 +0.097 C BRANCH 23 25 ATOM 24 C LIG 1 2.906 -0.563 2.103 0.00 0.00 +0.006 C ATOM 25 C LIG 1 2.228 0.637 1.461 0.00 0.00 +0.021 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.591 -0.025 -1.040 0.00 0.00 +0.188 C BRANCH 26 27 ATOM 27 S LIG 1 3.808 1.185 -1.511 0.00 0.00 -0.026 S ATOM 28 O LIG 1 3.326 2.510 -1.177 0.00 0.00 -0.174 OA ATOM 29 O LIG 1 4.229 0.875 -2.864 0.00 0.00 -0.174 OA BRANCH 27 30 ATOM 30 C LIG 1 5.224 0.879 -0.408 0.00 0.00 +0.131 C ATOM 31 C LIG 1 6.108 -0.267 -0.817 0.00 0.00 +0.028 C ATOM 32 C LIG 1 6.566 1.150 -1.035 0.00 0.00 +0.028 C ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 33 ATOM 33 C LIG 1 -1.225 -2.536 1.777 0.00 0.00 +0.136 C BRANCH 33 34 ATOM 34 C LIG 1 -2.516 -3.236 2.092 0.00 0.00 +0.306 C ATOM 35 O LIG 1 -2.666 -4.430 2.280 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 -3.567 -2.395 2.130 0.00 0.00 -0.481 OA ATOM 37 H LIG 1 -4.328 -2.977 2.348 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 10