REMARK Name = BDB051333 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.052 -0.896 1.264 0.00 0.00 -0.438 OA ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -3.952 -1.605 -0.052 0.00 0.00 -0.043 A ATOM 3 C LIG 1 -3.694 -0.757 1.034 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -2.383 -0.519 1.454 0.00 0.00 +0.046 A ATOM 5 C LIG 1 -1.320 -1.118 0.782 0.00 0.00 +0.130 A ATOM 6 C LIG 1 -1.561 -1.988 -0.281 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -2.872 -2.224 -0.700 0.00 0.00 +0.007 A BRANCH 2 8 ATOM 8 C LIG 1 -5.371 -1.861 -0.522 0.00 0.00 +0.094 C BRANCH 8 10 ATOM 9 C LIG 1 -5.088 -0.439 -2.612 0.00 0.00 +0.068 C ATOM 10 C LIG 1 -6.009 -0.757 -1.414 0.00 0.00 +0.207 C BRANCH 10 11 ATOM 11 C LIG 1 -7.319 -1.244 -2.076 0.00 0.00 +0.349 C ATOM 12 O LIG 1 -8.342 -0.602 -2.261 0.00 0.00 -0.246 OA BRANCH 11 13 ATOM 13 O LIG 1 -7.265 -2.516 -2.533 0.00 0.00 -0.478 OA ATOM 14 H LIG 1 -8.138 -2.640 -2.964 0.00 0.00 +0.295 HD ENDBRANCH 11 13 ENDBRANCH 10 11 BRANCH 10 15 ATOM 15 O LIG 1 -6.133 0.498 -0.729 0.00 0.00 -0.474 OA BRANCH 15 16 ATOM 16 C LIG 1 -6.969 0.699 0.328 0.00 0.00 +0.122 A ATOM 17 C LIG 1 -6.837 1.962 0.917 0.00 0.00 +0.046 A ATOM 18 C LIG 1 -7.610 2.326 2.021 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -8.531 1.424 2.547 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -8.675 0.167 1.964 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -7.898 -0.194 0.857 0.00 0.00 +0.046 A ENDBRANCH 15 16 ENDBRANCH 10 15 ENDBRANCH 8 10 ENDBRANCH 2 8 ENDBRANCH 1 5 BRANCH 1 22 ATOM 22 C LIG 1 0.880 -0.370 0.373 0.00 0.00 +0.227 A ATOM 23 N LIG 1 0.467 0.307 -0.709 0.00 0.00 -0.179 NA ATOM 24 C LIG 1 1.431 0.768 -1.494 0.00 0.00 +0.217 A ATOM 25 N LIG 1 2.740 0.648 -1.256 0.00 0.00 -0.200 NA ATOM 26 C LIG 1 3.136 -0.007 -0.148 0.00 0.00 +0.130 A ATOM 27 C LIG 1 2.201 -0.548 0.708 0.00 0.00 +0.111 A BRANCH 26 28 ATOM 28 N LIG 1 4.499 -0.160 0.088 0.00 0.00 -0.312 N ATOM 29 C LIG 1 5.005 -0.102 1.473 0.00 0.00 +0.125 C ATOM 30 C LIG 1 6.337 0.674 1.599 0.00 0.00 +0.127 C ATOM 31 N LIG 1 7.326 0.190 0.638 0.00 0.00 -0.297 N ATOM 32 C LIG 1 6.862 -0.144 -0.713 0.00 0.00 +0.127 C ATOM 33 C LIG 1 5.410 0.322 -0.964 0.00 0.00 +0.125 C BRANCH 31 34 ATOM 34 C LIG 1 8.637 0.586 0.796 0.00 0.00 +0.218 A ATOM 35 N LIG 1 9.526 0.288 -0.167 0.00 0.00 -0.223 NA ATOM 36 C LIG 1 10.806 0.665 0.018 0.00 0.00 +0.116 A ATOM 37 C LIG 1 11.245 1.331 1.131 0.00 0.00 +0.039 A ATOM 38 C LIG 1 10.278 1.595 2.064 0.00 0.00 +0.116 A ATOM 39 N LIG 1 8.987 1.237 1.920 0.00 0.00 -0.223 NA ENDBRANCH 31 34 ENDBRANCH 26 28 BRANCH 24 40 ATOM 40 N LIG 1 1.050 1.468 -2.622 0.00 0.00 -0.327 N ATOM 41 H LIG 1 1.779 2.118 -2.879 0.00 0.00 +0.145 HD ATOM 42 H LIG 1 0.120 1.840 -2.484 0.00 0.00 +0.145 HD ENDBRANCH 24 40 ENDBRANCH 1 22 TORSDOF 11