REMARK Name = BDB026936 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.772 0.995 -0.028 0.00 0.00 +0.188 C ATOM 2 O LIG 1 -1.550 1.925 -0.257 0.00 0.00 -0.290 OA ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 4.531 -0.002 0.252 0.00 0.00 +0.055 A ATOM 4 C LIG 1 4.099 1.057 0.959 0.00 0.00 +0.126 A ATOM 5 N LIG 1 2.752 1.415 0.931 0.00 0.00 -0.238 N ATOM 6 C LIG 1 1.788 0.690 0.216 0.00 0.00 +0.077 A ATOM 7 C LIG 1 0.573 1.313 0.442 0.00 0.00 +0.064 A ATOM 8 C LIG 1 0.909 2.428 1.240 0.00 0.00 +0.146 A ATOM 9 C LIG 1 2.248 -0.429 -0.542 0.00 0.00 +0.029 A ATOM 10 N LIG 1 2.201 2.481 1.557 0.00 0.00 -0.174 NA ATOM 11 C LIG 1 3.552 -0.763 -0.516 0.00 0.00 +0.016 A BRANCH 3 14 ATOM 12 N LIG 1 6.881 0.579 0.311 0.00 0.00 -0.309 N ATOM 13 H LIG 1 6.571 1.540 0.254 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 5.959 -0.439 0.275 0.00 0.00 +0.246 C ATOM 15 O LIG 1 6.253 -1.628 0.223 0.00 0.00 -0.270 OA BRANCH 12 16 ATOM 16 C LIG 1 8.309 0.323 0.310 0.00 0.00 +0.135 C BRANCH 16 18 ATOM 17 C LIG 1 8.620 -0.926 2.510 0.00 0.00 +0.039 C ATOM 18 C LIG 1 8.928 0.336 1.718 0.00 0.00 +0.128 C BRANCH 18 19 ATOM 19 O LIG 1 10.350 0.452 1.619 0.00 0.00 -0.391 OA ATOM 20 H LIG 1 10.553 1.327 1.248 0.00 0.00 +0.210 HD ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 12 16 ENDBRANCH 3 14 ENDBRANCH 1 7 BRANCH 1 21 ATOM 21 C LIG 1 -1.183 -0.491 -0.200 0.00 0.00 +0.156 C BRANCH 21 22 ATOM 22 C LIG 1 -1.267 -0.974 -1.644 0.00 0.00 -0.023 A ATOM 23 C LIG 1 -1.023 -2.332 -1.925 0.00 0.00 +0.005 A ATOM 24 C LIG 1 -1.096 -2.819 -3.231 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -1.423 -1.961 -4.276 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -1.681 -0.617 -4.016 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -1.608 -0.127 -2.710 0.00 0.00 +0.005 A ENDBRANCH 21 22 BRANCH 21 28 ATOM 28 N LIG 1 -2.386 -0.864 0.598 0.00 0.00 -0.303 NA ATOM 29 H LIG 1 -2.536 -1.863 0.464 0.00 0.00 +0.123 HD BRANCH 28 30 ATOM 30 C LIG 1 -3.618 -0.144 0.242 0.00 0.00 +0.089 C BRANCH 30 31 ATOM 31 C LIG 1 -4.871 -0.741 0.936 0.00 0.00 +0.030 C ATOM 32 C LIG 1 -5.179 -2.173 0.480 0.00 0.00 +0.014 C BRANCH 31 33 ATOM 33 C LIG 1 -6.081 0.162 0.725 0.00 0.00 -0.043 A ATOM 34 C LIG 1 -6.638 0.361 -0.549 0.00 0.00 +0.005 A ATOM 35 C LIG 1 -7.743 1.199 -0.720 0.00 0.00 +0.019 A ATOM 36 C LIG 1 -8.308 1.851 0.379 0.00 0.00 +0.052 A ATOM 37 C LIG 1 -7.760 1.663 1.651 0.00 0.00 +0.019 A ATOM 38 C LIG 1 -6.654 0.824 1.821 0.00 0.00 +0.005 A BRANCH 36 39 ATOM 39 C LIG 1 -9.442 2.710 0.203 0.00 0.00 +0.099 C ATOM 40 N LIG 1 -10.361 3.404 0.060 0.00 0.00 -0.191 NA ENDBRANCH 36 39 ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 21 28 ENDBRANCH 1 21 TORSDOF 12