REMARK Name = BDB038595 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.252 0.375 -1.063 0.00 0.00 -0.012 A ATOM 2 C LIG 1 -2.867 0.480 -0.892 0.00 0.00 +0.052 A ATOM 3 C LIG 1 -2.081 -0.664 -0.888 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -2.623 -1.895 -1.037 0.00 0.00 -0.236 NA ATOM 5 C LIG 1 -3.964 -2.022 -1.188 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -4.790 -0.903 -1.227 0.00 0.00 +0.032 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.684 -0.610 -0.734 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.122 0.516 -0.642 0.00 0.00 +0.253 C ATOM 9 O LIG 1 -0.151 1.701 -0.690 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.499 0.031 -0.480 0.00 0.00 +0.042 A ATOM 11 C LIG 1 1.481 -1.359 -0.490 0.00 0.00 -0.018 A ATOM 12 C LIG 1 2.656 -2.075 -0.354 0.00 0.00 +0.006 A ATOM 13 C LIG 1 3.850 -1.358 -0.209 0.00 0.00 +0.005 A ATOM 14 C LIG 1 3.868 0.058 -0.203 0.00 0.00 -0.033 A ATOM 15 C LIG 1 2.664 0.764 -0.338 0.00 0.00 +0.018 A ATOM 16 C LIG 1 0.080 -1.845 -0.658 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 5.176 0.796 -0.035 0.00 0.00 +0.116 C BRANCH 17 18 ATOM 18 N LIG 1 5.680 0.635 1.331 0.00 0.00 -0.309 NA ATOM 19 H LIG 1 4.977 1.031 1.958 0.00 0.00 +0.122 HD BRANCH 18 20 ATOM 20 C LIG 1 6.951 1.353 1.543 0.00 0.00 +0.116 C BRANCH 20 21 ATOM 21 C LIG 1 8.170 0.422 1.380 0.00 0.00 +0.078 C ATOM 22 C LIG 1 9.476 1.082 1.819 0.00 0.00 +0.036 C ATOM 23 C LIG 1 10.562 0.191 1.223 0.00 0.00 +0.003 C ATOM 24 C LIG 1 9.949 -0.437 -0.027 0.00 0.00 +0.003 C ATOM 25 C LIG 1 8.481 -0.006 -0.054 0.00 0.00 +0.036 C BRANCH 21 26 ATOM 26 O LIG 1 7.950 -0.753 2.171 0.00 0.00 -0.387 OA ATOM 27 H LIG 1 6.991 -0.933 2.076 0.00 0.00 +0.210 HD ENDBRANCH 21 26 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 3 7 BRANCH 1 29 ATOM 28 C LIG 1 -6.133 1.819 -0.138 0.00 0.00 +0.028 A ATOM 29 C LIG 1 -5.103 1.581 -1.081 0.00 0.00 -0.007 A ATOM 30 C LIG 1 -4.880 2.547 -2.084 0.00 0.00 +0.010 A ATOM 31 C LIG 1 -5.643 3.715 -2.155 0.00 0.00 +0.019 A ATOM 32 C LIG 1 -6.646 3.949 -1.218 0.00 0.00 +0.052 A ATOM 33 C LIG 1 -6.886 3.007 -0.213 0.00 0.00 +0.031 A BRANCH 28 36 ATOM 34 C LIG 1 -8.767 0.221 0.305 0.00 0.00 +0.152 C ATOM 35 N LIG 1 -7.595 0.200 1.138 0.00 0.00 -0.317 N ATOM 36 C LIG 1 -6.417 0.883 0.951 0.00 0.00 +0.164 A ATOM 37 N LIG 1 -5.587 0.534 1.916 0.00 0.00 -0.129 NA ATOM 38 N LIG 1 -6.224 -0.366 2.738 0.00 0.00 -0.138 NA ATOM 39 C LIG 1 -7.429 -0.555 2.258 0.00 0.00 +0.225 A ENDBRANCH 28 36 BRANCH 32 40 ATOM 40 C LIG 1 -7.431 5.147 -1.282 0.00 0.00 +0.099 C ATOM 41 N LIG 1 -8.083 6.105 -1.338 0.00 0.00 -0.191 NA ENDBRANCH 32 40 ENDBRANCH 1 29 BRANCH 5 42 ATOM 42 C LIG 1 -4.543 -3.410 -1.331 0.00 0.00 +0.038 C ATOM 43 C LIG 1 -4.121 -4.502 -0.374 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -5.507 -3.936 -0.291 0.00 0.00 +0.010 C ENDBRANCH 5 42 TORSDOF 10