REMARK Name = BDB053880 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.723 -1.224 2.432 0.00 0.00 -0.294 N ATOM 2 C LIG 1 -1.751 -1.643 1.561 0.00 0.00 +0.225 C ATOM 3 O LIG 1 -2.364 -2.700 1.734 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -2.039 -0.783 0.314 0.00 0.00 +0.137 C ATOM 5 C LIG 1 -3.554 -0.654 -0.016 0.00 0.00 +0.149 C ATOM 6 C LIG 1 -3.790 0.677 -0.780 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -4.093 1.833 -0.033 0.00 0.00 -0.015 A ATOM 8 C LIG 1 -4.223 3.084 -0.652 0.00 0.00 +0.008 A ATOM 9 C LIG 1 -4.066 3.204 -2.029 0.00 0.00 +0.001 A ATOM 10 C LIG 1 -3.777 2.076 -2.786 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -4.303 1.724 1.403 0.00 0.00 +0.046 C ATOM 12 C LIG 1 -4.432 0.507 1.930 0.00 0.00 +0.189 C ATOM 13 C LIG 1 -3.636 0.828 -2.168 0.00 0.00 +0.008 A ATOM 14 O LIG 1 -4.302 -0.660 1.242 0.00 0.00 -0.488 OA ATOM 15 C LIG 1 -4.079 -1.909 -0.755 0.00 0.00 +0.069 C ATOM 16 C LIG 1 -3.152 -2.511 -1.809 0.00 0.00 +0.085 C ATOM 17 N LIG 1 -1.761 -2.598 -1.394 0.00 0.00 -0.315 NA ATOM 18 H LIG 1 -1.184 -2.933 -2.163 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 -1.235 -1.342 -0.868 0.00 0.00 +0.098 C ENDBRANCH 2 4 BRANCH 1 20 ATOM 20 C LIG 1 -0.221 -2.063 3.517 0.00 0.00 +0.077 C ATOM 21 C LIG 1 -1.134 -2.772 4.480 0.00 0.00 +0.024 C ATOM 22 C LIG 1 -0.263 -3.566 3.543 0.00 0.00 +0.024 C ENDBRANCH 1 20 BRANCH 1 23 ATOM 23 C LIG 1 -0.241 0.170 2.475 0.00 0.00 +0.143 C BRANCH 23 28 ATOM 24 C LIG 1 2.842 -0.094 0.212 0.00 0.00 -0.044 A ATOM 25 C LIG 1 2.788 1.139 -0.454 0.00 0.00 +0.049 A ATOM 26 C LIG 1 1.776 2.054 -0.162 0.00 0.00 +0.121 A ATOM 27 C LIG 1 0.805 1.724 0.787 0.00 0.00 +0.050 A ATOM 28 C LIG 1 0.823 0.488 1.450 0.00 0.00 -0.026 A ATOM 29 C LIG 1 1.863 -0.406 1.166 0.00 0.00 +0.009 A BRANCH 24 30 ATOM 30 C LIG 1 3.916 -1.103 -0.121 0.00 0.00 +0.037 C BRANCH 30 31 ATOM 31 C LIG 1 3.418 -2.123 -1.149 0.00 0.00 +0.033 C BRANCH 31 32 ATOM 32 C LIG 1 4.489 -3.154 -1.496 0.00 0.00 +0.160 C BRANCH 32 34 ATOM 33 C LIG 1 4.082 -4.841 0.132 0.00 0.00 +0.193 C ATOM 34 O LIG 1 4.978 -3.846 -0.349 0.00 0.00 -0.383 OA ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 24 30 BRANCH 26 35 ATOM 35 O LIG 1 1.612 3.284 -0.734 0.00 0.00 -0.490 OA BRANCH 35 36 ATOM 36 C LIG 1 2.640 3.739 -1.617 0.00 0.00 +0.257 C BRANCH 36 37 ATOM 37 C LIG 1 2.301 5.158 -2.086 0.00 0.00 +0.200 C BRANCH 37 38 ATOM 38 O LIG 1 2.293 6.125 -1.032 0.00 0.00 -0.380 OA ATOM 39 C LIG 1 3.588 6.472 -0.564 0.00 0.00 +0.194 C ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 26 35 ENDBRANCH 23 28 ENDBRANCH 1 23 TORSDOF 12