REMARK Name = BDB038571 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.579 0.515 0.804 0.00 0.00 +0.129 A ATOM 2 N LIG 1 -1.516 1.855 0.879 0.00 0.00 -0.236 NA ATOM 3 C LIG 1 -2.641 2.594 1.030 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -3.888 1.982 1.082 0.00 0.00 +0.032 A ATOM 5 C LIG 1 -3.994 0.594 0.970 0.00 0.00 -0.012 A ATOM 6 C LIG 1 -2.807 -0.141 0.844 0.00 0.00 +0.052 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 3.918 -1.934 0.316 0.00 0.00 -0.030 A ATOM 8 C LIG 1 3.229 -0.714 0.405 0.00 0.00 +0.018 A ATOM 9 C LIG 1 1.848 -0.753 0.504 0.00 0.00 +0.045 A ATOM 10 C LIG 1 0.895 0.359 0.608 0.00 0.00 +0.253 C ATOM 11 N LIG 1 -0.377 -0.213 0.675 0.00 0.00 -0.248 N ATOM 12 C LIG 1 -0.322 -1.663 0.625 0.00 0.00 +0.154 C ATOM 13 O LIG 1 1.275 1.515 0.617 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 1.131 -1.940 0.513 0.00 0.00 +0.018 A ATOM 15 C LIG 1 1.796 -3.140 0.419 0.00 0.00 +0.129 A ATOM 16 F LIG 1 1.114 -4.291 0.420 0.00 0.00 -0.205 F ATOM 17 C LIG 1 3.187 -3.146 0.318 0.00 0.00 +0.043 A BRANCH 7 18 ATOM 18 C LIG 1 5.423 -1.959 0.186 0.00 0.00 +0.116 C BRANCH 18 19 ATOM 19 N LIG 1 5.804 -2.314 -1.176 0.00 0.00 -0.310 NA ATOM 20 H LIG 1 5.436 -1.622 -1.827 0.00 0.00 +0.122 HD BRANCH 19 21 ATOM 21 C LIG 1 7.255 -2.447 -1.344 0.00 0.00 +0.112 C BRANCH 21 22 ATOM 22 C LIG 1 8.112 -1.163 -1.207 0.00 0.00 +0.129 C ATOM 23 C LIG 1 7.715 -0.106 -2.236 0.00 0.00 +0.039 C BRANCH 22 25 ATOM 24 C LIG 1 10.420 -0.643 -0.854 0.00 0.00 +0.194 C ATOM 25 O LIG 1 9.479 -1.554 -1.407 0.00 0.00 -0.379 OA ENDBRANCH 22 25 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 7 18 ENDBRANCH 1 11 BRANCH 5 26 ATOM 26 C LIG 1 -5.308 -0.082 0.981 0.00 0.00 -0.007 A ATOM 27 C LIG 1 -6.352 0.235 0.077 0.00 0.00 +0.028 A ATOM 28 C LIG 1 -7.594 -0.420 0.182 0.00 0.00 +0.031 A ATOM 29 C LIG 1 -7.810 -1.402 1.151 0.00 0.00 +0.052 A ATOM 30 C LIG 1 -6.783 -1.732 2.034 0.00 0.00 +0.019 A ATOM 31 C LIG 1 -5.551 -1.076 1.952 0.00 0.00 +0.010 A BRANCH 27 32 ATOM 32 C LIG 1 -6.226 1.258 -0.961 0.00 0.00 +0.164 A ATOM 33 N LIG 1 -5.383 1.240 -2.045 0.00 0.00 -0.317 N ATOM 34 C LIG 1 -4.470 0.209 -2.458 0.00 0.00 +0.152 C ATOM 35 C LIG 1 -5.601 2.403 -2.720 0.00 0.00 +0.225 A ATOM 36 N LIG 1 -6.540 3.090 -2.116 0.00 0.00 -0.138 NA ATOM 37 N LIG 1 -6.944 2.366 -1.021 0.00 0.00 -0.129 NA ENDBRANCH 27 32 BRANCH 29 38 ATOM 38 C LIG 1 -9.077 -2.067 1.238 0.00 0.00 +0.099 C ATOM 39 N LIG 1 -10.094 -2.620 1.307 0.00 0.00 -0.191 NA ENDBRANCH 29 38 ENDBRANCH 5 26 BRANCH 3 40 ATOM 40 C LIG 1 -2.519 4.096 1.121 0.00 0.00 +0.038 C ATOM 41 C LIG 1 -1.349 4.722 1.844 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -2.717 4.785 2.452 0.00 0.00 +0.010 C ENDBRANCH 3 40 TORSDOF 10