REMARK Name = BDB045258 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.674 1.409 -0.085 0.00 0.00 +0.247 C ATOM 2 N LIG 1 -0.533 0.703 0.015 0.00 0.00 -0.295 N ATOM 3 O LIG 1 0.871 2.508 0.429 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 4.033 -0.044 -0.937 0.00 0.00 +0.163 A ATOM 5 C LIG 1 3.914 -0.206 -2.336 0.00 0.00 +0.162 A ATOM 6 C LIG 1 2.732 0.174 -2.984 0.00 0.00 +0.050 A ATOM 7 C LIG 1 1.668 0.703 -2.252 0.00 0.00 +0.017 A ATOM 8 C LIG 1 1.783 0.833 -0.867 0.00 0.00 +0.041 A ATOM 9 C LIG 1 2.964 0.483 -0.207 0.00 0.00 +0.062 A BRANCH 5 10 ATOM 10 O LIG 1 5.007 -0.742 -2.972 0.00 0.00 -0.491 OA ATOM 11 C LIG 1 4.965 -0.839 -4.388 0.00 0.00 +0.277 C ENDBRANCH 5 10 BRANCH 4 12 ATOM 12 O LIG 1 5.228 -0.436 -0.385 0.00 0.00 -0.488 OA BRANCH 12 13 ATOM 13 C LIG 1 5.446 -0.160 0.997 0.00 0.00 +0.231 C BRANCH 13 14 ATOM 14 C LIG 1 6.863 -0.599 1.343 0.00 0.00 +0.069 C BRANCH 14 15 ATOM 15 C LIG 1 7.172 -0.375 2.818 0.00 0.00 +0.163 C BRANCH 15 17 ATOM 16 C LIG 1 8.832 -2.036 3.211 0.00 0.00 +0.193 C ATOM 17 O LIG 1 8.539 -0.648 3.122 0.00 0.00 -0.383 OA ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 4 12 ENDBRANCH 1 8 BRANCH 2 18 ATOM 18 C LIG 1 -0.651 -0.746 -0.287 0.00 0.00 +0.070 C ATOM 19 C LIG 1 -1.989 -1.127 -0.923 0.00 0.00 +0.028 C ATOM 20 C LIG 1 -0.374 -1.588 0.962 0.00 0.00 +0.028 C ENDBRANCH 2 18 BRANCH 2 21 ATOM 21 C LIG 1 -1.612 1.348 0.784 0.00 0.00 +0.115 C BRANCH 21 22 ATOM 22 C LIG 1 -2.545 2.189 -0.095 0.00 0.00 +0.042 C ATOM 23 C LIG 1 -3.807 2.657 0.660 0.00 0.00 +0.096 C ATOM 24 C LIG 1 -3.904 4.160 0.355 0.00 0.00 +0.103 C ATOM 25 N LIG 1 -3.081 4.343 -0.844 0.00 0.00 -0.314 NA ATOM 26 H LIG 1 -2.785 5.316 -0.928 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 -1.915 3.487 -0.594 0.00 0.00 +0.088 C BRANCH 23 28 ATOM 28 N LIG 1 -4.986 1.947 0.184 0.00 0.00 -0.276 N ATOM 29 H LIG 1 -5.376 2.214 -0.711 0.00 0.00 +0.152 HD ATOM 30 C LIG 1 -5.307 0.693 0.622 0.00 0.00 +0.406 C ATOM 31 O LIG 1 -4.762 0.133 1.563 0.00 0.00 -0.226 OA BRANCH 30 32 ATOM 32 O LIG 1 -6.305 0.172 -0.183 0.00 0.00 -0.412 OA BRANCH 32 33 ATOM 33 C LIG 1 -6.664 -1.136 0.150 0.00 0.00 +0.133 A ATOM 34 C LIG 1 -7.553 -1.368 1.198 0.00 0.00 +0.046 A ATOM 35 C LIG 1 -7.937 -2.678 1.484 0.00 0.00 +0.004 A ATOM 36 C LIG 1 -7.443 -3.735 0.716 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -6.567 -3.487 -0.343 0.00 0.00 +0.004 A ATOM 38 C LIG 1 -6.179 -2.180 -0.635 0.00 0.00 +0.046 A ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 23 28 ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 13