REMARK Name = BDB030079 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.060 1.653 0.482 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 -0.971 0.698 0.868 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 -2.542 1.990 0.278 0.00 0.00 -0.228 N ATOM 4 H LIG 1 -2.726 2.744 -0.390 0.00 0.00 +0.171 HD ATOM 5 C LIG 1 -3.421 0.931 0.414 0.00 0.00 +0.262 C ATOM 6 O LIG 1 -3.075 -0.128 0.936 0.00 0.00 -0.269 OA BRANCH 5 7 ATOM 7 C LIG 1 -4.806 1.103 -0.099 0.00 0.00 +0.075 A ATOM 8 C LIG 1 -5.242 2.276 -0.713 0.00 0.00 +0.154 A ATOM 9 F LIG 1 -4.400 3.311 -0.872 0.00 0.00 -0.203 F ATOM 10 C LIG 1 -6.553 2.384 -1.171 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 -7.095 3.833 -1.929 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -7.441 1.319 -1.021 0.00 0.00 +0.033 A ATOM 13 C LIG 1 -7.027 0.127 -0.409 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -5.704 0.031 0.050 0.00 0.00 +0.026 A BRANCH 13 15 ATOM 15 C LIG 1 -7.976 -0.966 -0.268 0.00 0.00 +0.089 A ATOM 16 N LIG 1 -9.294 -0.865 -0.659 0.00 0.00 -0.236 NA ATOM 17 C LIG 1 -9.836 -2.030 -0.384 0.00 0.00 +0.199 A ATOM 18 N LIG 1 -8.925 -2.881 0.168 0.00 0.00 -0.339 N ATOM 19 C LIG 1 -9.189 -4.234 0.584 0.00 0.00 +0.150 C ATOM 20 C LIG 1 -7.730 -2.221 0.251 0.00 0.00 +0.115 A ENDBRANCH 13 15 ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 S LIG 1 -0.133 1.772 -0.943 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -0.736 2.819 -1.745 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 0.023 0.435 -1.467 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 1.440 2.367 -0.329 0.00 0.00 +0.190 C BRANCH 24 28 ATOM 25 C LIG 1 4.593 0.892 -0.104 0.00 0.00 +0.077 C ATOM 26 C LIG 1 4.566 1.648 1.233 0.00 0.00 +0.023 C ATOM 27 C LIG 1 3.255 2.418 1.426 0.00 0.00 +0.007 C ATOM 28 C LIG 1 1.992 1.672 0.929 0.00 0.00 +0.012 C ATOM 29 C LIG 1 2.289 0.177 0.751 0.00 0.00 +0.007 C ATOM 30 C LIG 1 3.419 -0.097 -0.242 0.00 0.00 +0.023 C BRANCH 25 34 ATOM 31 N LIG 1 7.693 -1.086 0.179 0.00 0.00 -0.300 N ATOM 32 H LIG 1 8.271 -0.343 -0.181 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 6.419 -0.669 0.484 0.00 0.00 +0.302 C ATOM 34 N LIG 1 5.897 0.273 -0.397 0.00 0.00 -0.286 N ATOM 35 C LIG 1 6.382 0.444 -1.764 0.00 0.00 +0.134 C ATOM 36 O LIG 1 5.812 -1.092 1.463 0.00 0.00 -0.253 OA BRANCH 31 38 ATOM 37 C LIG 1 7.882 -3.465 0.801 0.00 0.00 +0.024 C ATOM 38 C LIG 1 8.375 -2.046 1.026 0.00 0.00 +0.102 C ENDBRANCH 31 38 ENDBRANCH 25 34 ENDBRANCH 24 28 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 8