REMARK Name = BDB032727 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.466 3.139 -2.121 0.00 0.00 +0.269 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.721 2.657 -1.438 0.00 0.00 -0.010 A ATOM 3 C LIG 1 2.377 1.506 -1.897 0.00 0.00 +0.020 A ATOM 4 C LIG 1 3.504 1.092 -1.211 0.00 0.00 +0.042 A ATOM 5 C LIG 1 4.366 -0.066 -1.467 0.00 0.00 +0.248 C ATOM 6 N LIG 1 5.401 -0.009 -0.544 0.00 0.00 -0.282 N ATOM 7 C LIG 1 5.193 1.047 0.439 0.00 0.00 +0.144 C ATOM 8 O LIG 1 4.163 -0.902 -2.326 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 3.995 1.759 -0.091 0.00 0.00 -0.018 A ATOM 10 C LIG 1 3.354 2.889 0.383 0.00 0.00 +0.006 A ATOM 11 C LIG 1 2.213 3.334 -0.297 0.00 0.00 +0.007 A BRANCH 6 12 ATOM 12 C LIG 1 6.348 -1.092 -0.303 0.00 0.00 +0.163 C ATOM 13 C LIG 1 5.686 -2.248 0.464 0.00 0.00 +0.240 C ATOM 14 O LIG 1 4.775 -2.091 1.276 0.00 0.00 -0.273 OA ATOM 15 N LIG 1 6.251 -3.490 0.288 0.00 0.00 -0.255 N ATOM 16 H LIG 1 5.834 -4.243 0.817 0.00 0.00 +0.158 HD ATOM 17 C LIG 1 7.369 -3.813 -0.440 0.00 0.00 +0.219 C ATOM 18 O LIG 1 7.840 -4.946 -0.407 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 8.032 -2.688 -1.200 0.00 0.00 +0.098 C ATOM 20 C LIG 1 7.028 -1.608 -1.571 0.00 0.00 +0.041 C ENDBRANCH 6 12 ENDBRANCH 1 2 BRANCH 1 21 ATOM 21 O LIG 1 -0.652 2.375 -1.651 0.00 0.00 -0.445 OA BRANCH 21 24 ATOM 22 N LIG 1 -2.343 2.046 -0.282 0.00 0.00 -0.251 N ATOM 23 H LIG 1 -2.326 1.195 -0.828 0.00 0.00 +0.158 HD ATOM 24 C LIG 1 -1.359 2.927 -0.632 0.00 0.00 +0.405 C ATOM 25 O LIG 1 -1.125 4.021 -0.143 0.00 0.00 -0.226 OA BRANCH 22 28 ATOM 26 C LIG 1 -5.195 1.124 1.874 0.00 0.00 +0.124 A ATOM 27 C LIG 1 -4.208 1.098 0.890 0.00 0.00 +0.069 A ATOM 28 C LIG 1 -3.311 2.168 0.732 0.00 0.00 +0.041 A ATOM 29 C LIG 1 -3.415 3.276 1.572 0.00 0.00 +0.043 A ATOM 30 C LIG 1 -4.399 3.305 2.557 0.00 0.00 +0.046 A ATOM 31 CL LIG 1 -4.528 4.670 3.599 0.00 0.00 -0.083 Cl ATOM 32 C LIG 1 -5.282 2.238 2.711 0.00 0.00 +0.065 A BRANCH 26 33 ATOM 33 O LIG 1 -6.123 0.165 2.140 0.00 0.00 -0.487 OA BRANCH 33 37 ATOM 34 C LIG 1 -6.159 -3.949 0.303 0.00 0.00 +0.105 C ATOM 35 N LIG 1 -5.253 -2.807 0.163 0.00 0.00 -0.302 NA ATOM 36 C LIG 1 -5.153 -2.045 1.423 0.00 0.00 +0.128 C ATOM 37 C LIG 1 -6.291 -1.025 1.378 0.00 0.00 +0.189 C ATOM 38 C LIG 1 -6.646 -0.846 -0.095 0.00 0.00 +0.061 C ATOM 39 C LIG 1 -5.761 -1.847 -0.831 0.00 0.00 +0.088 C ENDBRANCH 33 37 ENDBRANCH 26 33 ENDBRANCH 22 28 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 7