REMARK Name = BDB011241 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.238 -0.608 0.999 0.00 0.00 +0.057 A ATOM 2 N LIG 1 1.378 0.399 0.533 0.00 0.00 -0.338 N ATOM 3 C LIG 1 0.106 0.006 0.833 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.278 0.533 0.686 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.030 -0.554 1.384 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.188 -1.555 1.916 0.00 0.00 +0.253 C ATOM 7 O LIG 1 -1.452 -2.521 2.612 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.141 -1.171 1.524 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.466 -1.580 1.633 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.438 -0.493 1.587 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.279 -1.624 1.492 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -3.815 -2.991 1.062 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -5.657 -1.486 1.761 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.213 -0.246 2.065 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.393 0.871 2.107 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -6.066 2.414 2.466 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.023 0.754 1.870 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 1 19 ATOM 18 C LIG 1 4.391 -0.801 -0.303 0.00 0.00 +0.228 A ATOM 19 C LIG 1 3.696 -0.587 0.875 0.00 0.00 +0.078 A ATOM 20 C LIG 1 4.502 -0.364 1.971 0.00 0.00 +0.129 A ATOM 21 N LIG 1 5.849 -0.322 1.923 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 6.407 -0.513 0.725 0.00 0.00 +0.216 A ATOM 23 N LIG 1 5.737 -0.768 -0.399 0.00 0.00 -0.179 NA BRANCH 22 24 ATOM 24 N LIG 1 7.783 -0.484 0.656 0.00 0.00 -0.327 N ATOM 25 H LIG 1 8.103 -1.040 -0.124 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 8.174 -0.691 1.565 0.00 0.00 +0.145 HD ENDBRANCH 22 24 BRANCH 18 28 ATOM 27 C LIG 1 4.444 -1.303 -2.598 0.00 0.00 +0.279 C ATOM 28 O LIG 1 3.650 -1.062 -1.442 0.00 0.00 -0.479 OA ENDBRANCH 18 28 ENDBRANCH 1 19 BRANCH 4 29 ATOM 29 C LIG 1 -1.745 0.701 -0.749 0.00 0.00 -0.021 A ATOM 30 C LIG 1 -1.623 -0.337 -1.690 0.00 0.00 +0.007 A ATOM 31 C LIG 1 -2.080 -0.173 -3.000 0.00 0.00 +0.019 A ATOM 32 C LIG 1 -2.675 1.030 -3.390 0.00 0.00 +0.052 A ATOM 33 C LIG 1 -2.811 2.066 -2.462 0.00 0.00 +0.019 A ATOM 34 C LIG 1 -2.352 1.903 -1.152 0.00 0.00 +0.007 A BRANCH 32 35 ATOM 35 C LIG 1 -3.143 1.200 -4.734 0.00 0.00 +0.099 C ATOM 36 N LIG 1 -3.520 1.341 -5.822 0.00 0.00 -0.191 NA ENDBRANCH 32 35 ENDBRANCH 4 29 BRANCH 2 37 ATOM 37 C LIG 1 1.812 1.662 -0.071 0.00 0.00 +0.081 C ATOM 38 C LIG 1 1.238 2.891 0.637 0.00 0.00 +0.030 C ATOM 39 C LIG 1 1.568 1.716 -1.578 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 7