REMARK Name = BDB009772 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.090 -0.268 0.490 0.00 0.00 -0.280 N ATOM 2 C LIG 1 -0.907 0.107 -0.694 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.014 -0.919 -1.079 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.467 -2.344 -0.982 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -0.907 -2.619 0.408 0.00 0.00 +0.086 C ATOM 6 C LIG 1 0.183 -1.616 0.737 0.00 0.00 +0.220 C ATOM 7 O LIG 1 1.224 -2.011 1.261 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -1.541 1.493 -0.536 0.00 0.00 -0.026 A ATOM 9 C LIG 1 -2.369 1.797 0.558 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -2.949 3.061 0.681 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -2.710 4.030 -0.290 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -3.425 5.587 -0.138 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -1.897 3.746 -1.385 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -1.315 2.482 -1.508 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -2.606 -0.661 -2.462 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -3.948 -0.263 -2.579 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -4.502 -0.003 -3.833 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -6.147 0.488 -3.953 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -3.735 -0.134 -4.987 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -2.401 -0.527 -4.886 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -1.840 -0.788 -3.633 0.00 0.00 +0.004 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 0.993 0.680 0.874 0.00 0.00 +0.188 C BRANCH 22 23 ATOM 23 C LIG 1 1.066 1.031 2.352 0.00 0.00 +0.020 C ATOM 24 C LIG 1 -0.102 0.856 3.296 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.157 0.063 3.507 0.00 0.00 +0.006 C ENDBRANCH 22 23 BRANCH 22 26 ATOM 26 C LIG 1 2.332 0.356 0.173 0.00 0.00 +0.329 C ATOM 27 O LIG 1 2.402 -0.005 -0.999 0.00 0.00 -0.249 OA BRANCH 26 28 ATOM 28 O LIG 1 3.394 0.581 0.991 0.00 0.00 -0.458 OA BRANCH 28 30 ATOM 29 C LIG 1 5.166 1.163 -0.617 0.00 0.00 +0.055 C ATOM 30 C LIG 1 4.744 0.277 0.561 0.00 0.00 +0.105 C ATOM 31 C LIG 1 4.905 -1.214 0.245 0.00 0.00 +0.055 C ATOM 32 C LIG 1 5.624 0.620 1.773 0.00 0.00 +0.055 C ENDBRANCH 28 30 ENDBRANCH 26 28 ENDBRANCH 22 26 ENDBRANCH 1 22 BRANCH 5 33 ATOM 33 C LIG 1 -1.974 -2.595 1.504 0.00 0.00 +0.133 C BRANCH 33 34 ATOM 34 C LIG 1 -1.496 -3.353 2.710 0.00 0.00 +0.305 C ATOM 35 O LIG 1 -1.251 -4.546 2.760 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 -1.356 -2.570 3.794 0.00 0.00 -0.481 OA ATOM 37 H LIG 1 -0.994 -3.171 4.479 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 10