REMARK Name = BDB063195 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.104 -1.153 -1.063 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -1.062 -1.907 -1.159 0.00 0.00 +0.047 A ATOM 3 C LIG 1 -2.311 -1.282 -1.246 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -2.441 0.116 -1.236 0.00 0.00 +0.030 A ATOM 5 C LIG 1 -1.254 0.854 -1.165 0.00 0.00 +0.027 A ATOM 6 C LIG 1 0.003 0.233 -1.074 0.00 0.00 +0.047 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -3.708 0.693 -1.353 0.00 0.00 -0.324 N ATOM 8 C LIG 1 -3.912 2.159 -1.464 0.00 0.00 +0.087 C ATOM 9 C LIG 1 -5.374 2.352 -1.053 0.00 0.00 +0.056 C ATOM 10 C LIG 1 -5.543 1.347 0.080 0.00 0.00 +0.137 C ATOM 11 C LIG 1 -4.746 0.137 -0.438 0.00 0.00 +0.137 C BRANCH 8 12 ATOM 12 C LIG 1 -3.611 2.689 -2.863 0.00 0.00 +0.143 C BRANCH 12 13 ATOM 13 C LIG 1 -4.424 2.062 -3.969 0.00 0.00 +0.306 C ATOM 14 O LIG 1 -4.926 2.709 -4.878 0.00 0.00 -0.251 OA BRANCH 13 15 ATOM 15 O LIG 1 -4.501 0.716 -3.912 0.00 0.00 -0.481 OA ATOM 16 H LIG 1 -4.072 0.371 -3.090 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 8 12 BRANCH 10 17 ATOM 17 O LIG 1 -6.932 1.089 0.249 0.00 0.00 -0.375 OA BRANCH 17 18 ATOM 18 C LIG 1 -7.314 0.654 1.555 0.00 0.00 +0.162 C BRANCH 18 19 ATOM 19 C LIG 1 -7.131 -0.851 1.726 0.00 0.00 +0.056 C BRANCH 19 20 ATOM 20 C LIG 1 -7.651 -1.344 3.074 0.00 0.00 +0.161 C BRANCH 20 21 ATOM 21 O LIG 1 -9.021 -1.013 3.290 0.00 0.00 -0.383 OA ATOM 22 C LIG 1 -9.923 -1.856 2.583 0.00 0.00 +0.193 C ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 10 17 ENDBRANCH 4 7 BRANCH 1 23 ATOM 23 O LIG 1 1.252 -1.887 -0.988 0.00 0.00 -0.488 OA BRANCH 23 28 ATOM 24 N LIG 1 5.269 -0.819 -0.927 0.00 0.00 -0.327 N ATOM 25 C LIG 1 4.798 -1.582 0.235 0.00 0.00 +0.112 C ATOM 26 C LIG 1 3.432 -2.234 -0.029 0.00 0.00 +0.044 C ATOM 27 C LIG 1 2.836 -2.767 1.277 0.00 0.00 +0.013 C ATOM 28 C LIG 1 2.495 -1.220 -0.720 0.00 0.00 +0.179 C ATOM 29 C LIG 1 3.094 -0.696 -2.038 0.00 0.00 +0.064 C ATOM 30 C LIG 1 4.570 -1.036 -2.190 0.00 0.00 +0.109 C BRANCH 24 33 ATOM 31 C LIG 1 7.968 1.306 0.521 0.00 0.00 +0.122 A ATOM 32 C LIG 1 7.099 0.233 0.278 0.00 0.00 +0.071 A ATOM 33 C LIG 1 6.102 0.281 -0.722 0.00 0.00 +0.069 A ATOM 34 C LIG 1 6.032 1.473 -1.470 0.00 0.00 +0.145 A ATOM 35 F LIG 1 5.094 1.641 -2.416 0.00 0.00 -0.204 F ATOM 36 C LIG 1 6.889 2.549 -1.241 0.00 0.00 +0.044 A ATOM 37 C LIG 1 7.856 2.464 -0.245 0.00 0.00 +0.048 A BRANCH 31 38 ATOM 38 O LIG 1 8.960 1.343 1.462 0.00 0.00 -0.492 OA BRANCH 38 40 ATOM 39 C LIG 1 10.277 0.452 3.237 0.00 0.00 +0.048 C ATOM 40 C LIG 1 9.135 0.183 2.274 0.00 0.00 +0.225 C ENDBRANCH 38 40 ENDBRANCH 31 38 ENDBRANCH 24 33 ENDBRANCH 23 28 ENDBRANCH 1 23 TORSDOF 14