REMARK Name = BDB050949 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.458 4.300 0.628 0.00 0.00 -0.299 N ATOM 2 C LIG 1 -1.329 3.199 0.500 0.00 0.00 +0.059 A ATOM 3 C LIG 1 -2.621 3.575 0.132 0.00 0.00 +0.041 A ATOM 4 C LIG 1 -3.631 2.641 -0.052 0.00 0.00 +0.025 A ATOM 5 C LIG 1 -3.342 1.285 0.152 0.00 0.00 -0.024 A ATOM 6 C LIG 1 -2.035 0.907 0.512 0.00 0.00 +0.010 A ATOM 7 S LIG 1 -2.737 5.330 -0.064 0.00 0.00 -0.027 S ATOM 8 C LIG 1 -1.024 1.860 0.694 0.00 0.00 +0.027 A ATOM 9 C LIG 1 -1.025 5.534 0.337 0.00 0.00 +0.292 A ATOM 10 O LIG 1 -0.463 6.618 0.329 0.00 0.00 -0.259 OA ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -4.349 0.234 -0.051 0.00 0.00 +0.008 C ATOM 12 C LIG 1 -5.640 0.357 0.299 0.00 0.00 +0.009 C BRANCH 12 13 ATOM 13 C LIG 1 -6.641 -0.701 0.094 0.00 0.00 -0.018 A ATOM 14 C LIG 1 -7.933 -0.341 -0.314 0.00 0.00 +0.053 A ATOM 15 C LIG 1 -8.915 -1.317 -0.494 0.00 0.00 +0.124 A ATOM 16 C LIG 1 -8.609 -2.661 -0.254 0.00 0.00 +0.091 A ATOM 17 C LIG 1 -7.333 -3.034 0.168 0.00 0.00 +0.124 A ATOM 18 C LIG 1 -6.358 -2.049 0.344 0.00 0.00 +0.053 A BRANCH 15 19 ATOM 19 O LIG 1 -10.205 -1.093 -0.897 0.00 0.00 -0.495 OA ATOM 20 C LIG 1 -10.572 0.253 -1.172 0.00 0.00 +0.277 C ENDBRANCH 15 19 BRANCH 17 21 ATOM 21 O LIG 1 -6.916 -4.308 0.443 0.00 0.00 -0.495 OA ATOM 22 C LIG 1 -7.876 -5.345 0.284 0.00 0.00 +0.277 C ENDBRANCH 17 21 ENDBRANCH 12 13 ENDBRANCH 5 11 BRANCH 1 23 ATOM 23 C LIG 1 0.956 4.181 0.928 0.00 0.00 +0.167 C BRANCH 23 24 ATOM 24 C LIG 1 1.823 4.159 -0.335 0.00 0.00 +0.250 C BRANCH 24 25 ATOM 25 O LIG 1 3.200 3.957 -0.008 0.00 0.00 -0.490 OA BRANCH 25 29 ATOM 26 C LIG 1 4.770 0.188 0.890 0.00 0.00 -0.044 A ATOM 27 C LIG 1 5.446 1.376 1.188 0.00 0.00 +0.007 A ATOM 28 C LIG 1 4.881 2.611 0.864 0.00 0.00 +0.046 A ATOM 29 C LIG 1 3.631 2.686 0.247 0.00 0.00 +0.121 A ATOM 30 C LIG 1 2.958 1.506 -0.062 0.00 0.00 +0.046 A ATOM 31 C LIG 1 3.520 0.267 0.265 0.00 0.00 +0.007 A BRANCH 26 32 ATOM 32 C LIG 1 5.387 -1.152 1.235 0.00 0.00 +0.078 C BRANCH 32 33 ATOM 33 C LIG 1 5.754 -2.043 0.032 0.00 0.00 +0.230 C BRANCH 33 34 ATOM 34 C LIG 1 6.592 -1.260 -0.997 0.00 0.00 +0.337 C ATOM 35 O LIG 1 6.336 -1.159 -2.191 0.00 0.00 -0.248 OA BRANCH 34 36 ATOM 36 O LIG 1 7.708 -0.743 -0.400 0.00 0.00 -0.463 OA BRANCH 36 38 ATOM 37 C LIG 1 9.669 0.618 -0.459 0.00 0.00 +0.048 C ATOM 38 C LIG 1 8.534 0.033 -1.277 0.00 0.00 +0.229 C ENDBRANCH 36 38 ENDBRANCH 34 36 ENDBRANCH 33 34 BRANCH 33 39 ATOM 39 O LIG 1 4.548 -2.623 -0.478 0.00 0.00 -0.365 OA BRANCH 39 40 ATOM 40 C LIG 1 4.753 -3.757 -1.320 0.00 0.00 +0.157 C ATOM 41 C LIG 1 4.797 -5.029 -0.492 0.00 0.00 +0.034 C ENDBRANCH 39 40 ENDBRANCH 33 39 ENDBRANCH 32 33 ENDBRANCH 26 32 ENDBRANCH 25 29 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 15