REMARK Name = BDB023513 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.446 -0.601 0.857 0.00 0.00 -0.007 A ATOM 2 C LIG 1 1.685 0.579 0.971 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.310 0.499 0.828 0.00 0.00 +0.045 A ATOM 4 C LIG 1 -0.689 1.568 0.927 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.927 1.009 0.653 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -1.844 -0.441 0.491 0.00 0.00 +0.192 C ATOM 7 O LIG 1 -0.433 2.711 1.254 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.355 -0.699 0.595 0.00 0.00 +0.019 A ATOM 9 C LIG 1 0.363 -1.879 0.498 0.00 0.00 +0.009 A ATOM 10 C LIG 1 1.757 -1.824 0.637 0.00 0.00 +0.007 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.359 -0.916 -0.879 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -2.049 -0.206 -2.058 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -2.513 -0.637 -3.304 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -3.284 -1.790 -3.393 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -3.867 -2.315 -4.924 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -3.587 -2.523 -2.249 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -3.123 -2.093 -1.003 0.00 0.00 +0.010 A ENDBRANCH 6 11 BRANCH 1 18 ATOM 18 C LIG 1 3.968 -0.566 1.032 0.00 0.00 +0.163 C ATOM 19 C LIG 1 4.332 -0.286 2.494 0.00 0.00 +0.056 C BRANCH 18 22 ATOM 20 N LIG 1 6.033 0.150 -0.101 0.00 0.00 -0.313 N ATOM 21 H LIG 1 6.393 -0.683 0.356 0.00 0.00 +0.149 HD ATOM 22 C LIG 1 4.703 0.473 0.122 0.00 0.00 +0.249 C ATOM 23 O LIG 1 4.189 1.486 -0.341 0.00 0.00 -0.272 OA BRANCH 20 25 ATOM 24 C LIG 1 7.520 2.093 0.046 0.00 0.00 +0.024 C ATOM 25 C LIG 1 6.931 1.009 -0.839 0.00 0.00 +0.101 C ENDBRANCH 20 25 ENDBRANCH 18 22 BRANCH 18 26 ATOM 26 O LIG 1 4.534 -1.857 0.715 0.00 0.00 -0.375 OA ATOM 27 H LIG 1 4.352 -1.994 -0.233 0.00 0.00 +0.211 HD ENDBRANCH 18 26 ENDBRANCH 1 18 BRANCH 6 28 ATOM 28 O LIG 1 -2.611 -1.069 1.530 0.00 0.00 -0.351 OA ATOM 29 C LIG 1 -2.092 -1.001 2.851 0.00 0.00 +0.197 C ENDBRANCH 6 28 BRANCH 5 30 ATOM 30 C LIG 1 -3.161 1.732 0.931 0.00 0.00 +0.166 C BRANCH 30 31 ATOM 31 C LIG 1 -4.296 1.476 -0.035 0.00 0.00 +0.059 A ATOM 32 N LIG 1 -4.286 2.164 -1.206 0.00 0.00 -0.257 NA ATOM 33 C LIG 1 -5.270 1.892 -2.097 0.00 0.00 +0.131 A ATOM 34 C LIG 1 -6.276 0.967 -1.875 0.00 0.00 +0.059 A ATOM 35 CL LIG 1 -7.480 0.668 -3.060 0.00 0.00 -0.082 Cl ATOM 36 C LIG 1 -6.287 0.282 -0.668 0.00 0.00 +0.023 A ATOM 37 C LIG 1 -5.285 0.539 0.268 0.00 0.00 +0.026 A ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 8