REMARK Name = BDB006309 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.037 -0.827 0.434 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -1.097 0.185 0.205 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.506 -0.427 0.443 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.640 -1.874 -0.073 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.461 -2.420 -0.904 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.432 -1.887 -2.349 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.125 -2.054 -0.232 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.844 -2.807 -0.348 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.932 1.500 0.971 0.00 0.00 -0.024 A ATOM 10 C LIG 1 -0.596 2.672 0.270 0.00 0.00 +0.045 A ATOM 11 C LIG 1 -0.441 3.882 0.944 0.00 0.00 +0.142 A ATOM 12 F LIG 1 -0.133 4.977 0.233 0.00 0.00 -0.204 F ATOM 13 C LIG 1 -0.612 3.952 2.323 0.00 0.00 +0.076 A ATOM 14 CL LIG 1 -0.429 5.445 3.159 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -0.942 2.802 3.036 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -1.103 1.585 2.365 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 17 ATOM 17 C LIG 1 -3.639 0.463 -0.062 0.00 0.00 -0.041 A ATOM 18 C LIG 1 -3.775 0.800 -1.417 0.00 0.00 +0.024 A ATOM 19 C LIG 1 -4.814 1.632 -1.840 0.00 0.00 +0.041 A ATOM 20 CL LIG 1 -4.952 2.039 -3.506 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -5.733 2.138 -0.926 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -5.614 1.808 0.422 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -4.576 0.977 0.850 0.00 0.00 +0.004 A ENDBRANCH 3 17 BRANCH 1 24 ATOM 24 C LIG 1 1.304 -0.414 0.948 0.00 0.00 +0.101 C BRANCH 24 25 ATOM 25 C LIG 1 1.781 -1.410 1.992 0.00 0.00 +0.011 C ATOM 26 C LIG 1 0.961 -1.709 3.227 0.00 0.00 +0.006 C ATOM 27 C LIG 1 2.237 -0.931 3.351 0.00 0.00 +0.006 C ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 C LIG 1 2.312 -0.220 -0.190 0.00 0.00 +0.189 C BRANCH 28 29 ATOM 29 S LIG 1 3.637 0.873 0.302 0.00 0.00 -0.024 S ATOM 30 O LIG 1 3.031 2.148 0.641 0.00 0.00 -0.174 OA ATOM 31 O LIG 1 4.452 0.174 1.278 0.00 0.00 -0.174 OA BRANCH 29 33 ATOM 32 C LIG 1 5.844 2.031 -0.811 0.00 0.00 +0.035 C ATOM 33 C LIG 1 4.661 1.125 -1.196 0.00 0.00 +0.080 C ATOM 34 C LIG 1 3.843 1.812 -2.297 0.00 0.00 +0.035 C ATOM 35 C LIG 1 5.201 -0.217 -1.706 0.00 0.00 +0.035 C ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 24 28 ENDBRANCH 1 24 BRANCH 5 36 ATOM 36 C LIG 1 -1.515 -3.979 -0.941 0.00 0.00 +0.136 C BRANCH 36 37 ATOM 37 C LIG 1 -2.755 -4.598 -1.545 0.00 0.00 +0.306 C ATOM 38 O LIG 1 -3.681 -3.992 -2.056 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -2.736 -5.950 -1.470 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 -1.930 -6.314 -1.056 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 10