REMARK Name = BDB009637 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.074 0.450 -0.281 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -2.047 0.108 0.789 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -3.448 -0.355 0.276 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -3.290 -1.314 -0.918 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -2.336 -0.825 -2.022 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.925 0.359 -2.812 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -1.004 -0.344 -1.427 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.063 -0.552 -2.010 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.512 -0.922 1.798 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.875 -2.115 1.415 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.418 -3.023 2.374 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.598 -2.755 3.727 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -0.028 -3.871 4.905 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -1.238 -1.588 4.132 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.695 -0.679 3.174 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -4.520 0.714 0.040 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -5.852 0.299 -0.165 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -6.876 1.226 -0.369 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -8.485 0.677 -0.631 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -6.603 2.588 -0.361 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.297 3.021 -0.148 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.269 2.092 0.056 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 0.155 1.250 0.036 0.00 0.00 +0.090 C BRANCH 23 25 ATOM 24 C LIG 1 -0.685 3.608 -0.419 0.00 0.00 +0.006 C ATOM 25 C LIG 1 -0.145 2.644 0.632 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 1.206 0.469 0.882 0.00 0.00 +0.107 C BRANCH 26 27 ATOM 27 N LIG 1 2.538 1.105 0.941 0.00 0.00 -0.298 NA ATOM 28 C LIG 1 3.285 0.990 -0.332 0.00 0.00 +0.103 C ATOM 29 C LIG 1 4.511 0.052 -0.316 0.00 0.00 +0.123 C ATOM 30 N LIG 1 5.419 0.338 0.796 0.00 0.00 -0.299 N ATOM 31 C LIG 1 6.785 0.123 0.780 0.00 0.00 +0.219 C ATOM 32 O LIG 1 7.531 0.431 1.703 0.00 0.00 -0.275 OA ATOM 33 C LIG 1 4.811 0.905 1.998 0.00 0.00 +0.123 C ATOM 34 C LIG 1 3.312 0.583 2.087 0.00 0.00 +0.103 C BRANCH 31 35 ATOM 35 C LIG 1 7.362 -0.505 -0.441 0.00 0.00 +0.075 C ATOM 36 C LIG 1 8.448 -1.552 -0.301 0.00 0.00 +0.013 C ATOM 37 C LIG 1 7.085 -1.955 -0.774 0.00 0.00 +0.013 C ENDBRANCH 31 35 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 38 ATOM 38 C LIG 1 -2.021 -1.987 -3.000 0.00 0.00 +0.136 C BRANCH 38 39 ATOM 39 C LIG 1 -3.235 -2.594 -3.645 0.00 0.00 +0.306 C ATOM 40 O LIG 1 -3.939 -3.468 -3.167 0.00 0.00 -0.251 OA BRANCH 39 41 ATOM 41 O LIG 1 -3.520 -2.056 -4.843 0.00 0.00 -0.481 OA ATOM 42 H LIG 1 -4.321 -2.537 -5.143 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 5 38 TORSDOF 10