REMARK Name = BDB051325 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.648 0.386 -0.984 0.00 0.00 +0.227 A ATOM 2 N LIG 1 -0.444 -0.657 -1.802 0.00 0.00 -0.179 NA ATOM 3 C LIG 1 -1.514 -1.401 -2.054 0.00 0.00 +0.217 A ATOM 4 N LIG 1 -2.744 -1.162 -1.590 0.00 0.00 -0.200 NA ATOM 5 C LIG 1 -2.928 -0.115 -0.764 0.00 0.00 +0.130 A ATOM 6 C LIG 1 -1.871 0.712 -0.446 0.00 0.00 +0.111 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -4.209 0.149 -0.279 0.00 0.00 -0.313 N ATOM 8 C LIG 1 -4.359 0.524 1.138 0.00 0.00 +0.122 C ATOM 9 C LIG 1 -5.447 -0.316 1.850 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -6.771 -0.352 1.197 0.00 0.00 -0.295 NA ATOM 11 C LIG 1 -6.649 -0.219 -0.276 0.00 0.00 +0.103 C ATOM 12 C LIG 1 -5.288 -0.689 -0.835 0.00 0.00 +0.122 C BRANCH 10 13 ATOM 13 C LIG 1 -7.689 0.652 1.757 0.00 0.00 +0.119 C BRANCH 13 14 ATOM 14 C LIG 1 -9.116 0.488 1.275 0.00 0.00 -0.033 A ATOM 15 C LIG 1 -9.841 -0.672 1.587 0.00 0.00 +0.005 A ATOM 16 C LIG 1 -11.155 -0.828 1.145 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -11.757 0.173 0.386 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -11.047 1.330 0.069 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -9.733 1.489 0.512 0.00 0.00 +0.005 A ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 5 7 BRANCH 3 20 ATOM 20 N LIG 1 -1.352 -2.483 -2.896 0.00 0.00 -0.327 N ATOM 21 H LIG 1 -2.234 -2.710 -3.333 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 -0.559 -2.324 -3.502 0.00 0.00 +0.145 HD ENDBRANCH 3 20 BRANCH 1 23 ATOM 23 O LIG 1 0.401 1.250 -0.681 0.00 0.00 -0.438 OA BRANCH 23 27 ATOM 24 C LIG 1 4.352 -0.076 -0.987 0.00 0.00 -0.043 A ATOM 25 C LIG 1 3.431 -0.802 -0.216 0.00 0.00 +0.007 A ATOM 26 C LIG 1 2.103 -0.383 -0.112 0.00 0.00 +0.046 A ATOM 27 C LIG 1 1.679 0.756 -0.798 0.00 0.00 +0.130 A ATOM 28 C LIG 1 2.586 1.492 -1.560 0.00 0.00 +0.046 A ATOM 29 C LIG 1 3.914 1.072 -1.664 0.00 0.00 +0.007 A BRANCH 24 30 ATOM 30 C LIG 1 5.791 -0.534 -1.084 0.00 0.00 +0.094 C BRANCH 30 32 ATOM 31 C LIG 1 6.349 -0.058 1.346 0.00 0.00 +0.068 C ATOM 32 C LIG 1 6.820 0.118 -0.111 0.00 0.00 +0.207 C BRANCH 32 33 ATOM 33 C LIG 1 6.950 1.602 -0.485 0.00 0.00 +0.349 C ATOM 34 O LIG 1 6.670 2.564 0.217 0.00 0.00 -0.246 OA BRANCH 33 35 ATOM 35 O LIG 1 7.458 1.811 -1.721 0.00 0.00 -0.478 OA ATOM 36 H LIG 1 7.527 2.786 -1.794 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 BRANCH 32 37 ATOM 37 O LIG 1 8.031 -0.633 -0.353 0.00 0.00 -0.474 OA BRANCH 37 38 ATOM 38 C LIG 1 9.135 -0.497 0.436 0.00 0.00 +0.122 A ATOM 39 C LIG 1 9.920 -1.655 0.541 0.00 0.00 +0.046 A ATOM 40 C LIG 1 11.083 -1.666 1.313 0.00 0.00 +0.004 A ATOM 41 C LIG 1 11.482 -0.508 1.971 0.00 0.00 +0.000 A ATOM 42 C LIG 1 10.716 0.657 1.855 0.00 0.00 +0.004 A ATOM 43 C LIG 1 9.547 0.664 1.085 0.00 0.00 +0.046 A ENDBRANCH 37 38 ENDBRANCH 32 37 ENDBRANCH 30 32 ENDBRANCH 24 30 ENDBRANCH 23 27 ENDBRANCH 1 23 TORSDOF 12