REMARK Name = BDB055535 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.194 0.345 -0.692 0.00 0.00 +0.100 C ATOM 2 C LIG 1 -0.056 -0.262 -1.352 0.00 0.00 +0.163 C ATOM 3 N LIG 1 -1.192 0.001 -0.447 0.00 0.00 -0.267 N ATOM 4 C LIG 1 -1.629 1.317 -0.236 0.00 0.00 +0.250 C ATOM 5 O LIG 1 -2.548 1.606 0.527 0.00 0.00 -0.270 OA ATOM 6 C LIG 1 -0.960 2.441 -0.940 0.00 0.00 +0.062 A ATOM 7 C LIG 1 0.437 2.546 -1.079 0.00 0.00 +0.080 A ATOM 8 C LIG 1 0.963 3.679 -1.723 0.00 0.00 +0.074 A ATOM 9 C LIG 1 0.133 4.679 -2.234 0.00 0.00 +0.122 A ATOM 10 C LIG 1 -1.248 4.556 -2.092 0.00 0.00 +0.046 A ATOM 11 C LIG 1 -1.795 3.451 -1.441 0.00 0.00 +0.019 A ATOM 12 N LIG 1 1.385 1.627 -0.584 0.00 0.00 -0.242 NA ENDROOT BRANCH 2 13 ATOM 13 C LIG 1 -0.013 -1.627 -2.046 0.00 0.00 -0.021 A ATOM 14 C LIG 1 -0.487 -1.710 -3.375 0.00 0.00 +0.007 A ATOM 15 C LIG 1 -0.492 -2.919 -4.079 0.00 0.00 +0.020 A ATOM 16 C LIG 1 -0.030 -4.076 -3.465 0.00 0.00 +0.041 A ATOM 17 CL LIG 1 -0.035 -5.565 -4.324 0.00 0.00 -0.084 Cl ATOM 18 C LIG 1 0.427 -4.032 -2.152 0.00 0.00 +0.020 A ATOM 19 C LIG 1 0.431 -2.820 -1.450 0.00 0.00 +0.007 A ENDBRANCH 2 13 BRANCH 9 20 ATOM 20 O LIG 1 0.542 5.810 -2.883 0.00 0.00 -0.495 OA ATOM 21 C LIG 1 1.944 6.040 -2.958 0.00 0.00 +0.277 C ENDBRANCH 9 20 BRANCH 1 22 ATOM 22 S LIG 1 2.429 -0.692 -0.002 0.00 0.00 -0.097 S BRANCH 22 23 ATOM 23 C LIG 1 2.951 0.336 1.403 0.00 0.00 +0.196 C BRANCH 23 24 ATOM 24 C LIG 1 3.715 -0.513 2.393 0.00 0.00 +0.317 C ATOM 25 O LIG 1 3.248 -1.467 3.005 0.00 0.00 -0.250 OA BRANCH 24 26 ATOM 26 O LIG 1 5.001 -0.067 2.504 0.00 0.00 -0.464 OA BRANCH 26 28 ATOM 27 C LIG 1 5.733 -0.246 4.803 0.00 0.00 +0.048 C ATOM 28 C LIG 1 5.847 -0.805 3.398 0.00 0.00 +0.229 C ENDBRANCH 26 28 ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 1 22 BRANCH 3 29 ATOM 29 C LIG 1 -1.698 -1.035 0.484 0.00 0.00 +0.216 C BRANCH 29 30 ATOM 30 C LIG 1 -3.166 -1.384 0.232 0.00 0.00 -0.016 A ATOM 31 C LIG 1 -4.220 -0.786 0.944 0.00 0.00 +0.007 A ATOM 32 C LIG 1 -5.550 -1.122 0.678 0.00 0.00 +0.020 A ATOM 33 C LIG 1 -5.846 -2.059 -0.307 0.00 0.00 +0.041 A ATOM 34 CL LIG 1 -7.483 -2.474 -0.632 0.00 0.00 -0.084 Cl ATOM 35 C LIG 1 -4.822 -2.658 -1.034 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -3.492 -2.320 -0.769 0.00 0.00 +0.007 A ENDBRANCH 29 30 BRANCH 29 37 ATOM 37 C LIG 1 -1.274 -0.751 1.943 0.00 0.00 +0.332 C ATOM 38 O LIG 1 -0.378 0.026 2.259 0.00 0.00 -0.248 OA BRANCH 37 39 ATOM 39 O LIG 1 -1.921 -1.568 2.825 0.00 0.00 -0.466 OA ATOM 40 C LIG 1 -1.528 -1.384 4.185 0.00 0.00 +0.280 C ENDBRANCH 37 39 ENDBRANCH 29 37 ENDBRANCH 3 29 TORSDOF 11