REMARK Name = BDB045257 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.238 -1.938 -0.332 0.00 0.00 +0.247 C ATOM 2 N LIG 1 0.874 -1.830 -1.688 0.00 0.00 -0.295 N ATOM 3 O LIG 1 1.203 -2.992 0.302 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 3.463 0.849 0.870 0.00 0.00 +0.163 A ATOM 5 C LIG 1 2.673 1.423 1.883 0.00 0.00 +0.162 A ATOM 6 C LIG 1 1.422 0.866 2.174 0.00 0.00 +0.050 A ATOM 7 C LIG 1 0.954 -0.234 1.448 0.00 0.00 +0.017 A ATOM 8 C LIG 1 1.724 -0.756 0.406 0.00 0.00 +0.041 A ATOM 9 C LIG 1 2.987 -0.233 0.123 0.00 0.00 +0.062 A BRANCH 5 10 ATOM 10 O LIG 1 3.227 2.486 2.552 0.00 0.00 -0.491 OA ATOM 11 C LIG 1 2.356 3.255 3.372 0.00 0.00 +0.277 C ENDBRANCH 5 10 BRANCH 4 12 ATOM 12 O LIG 1 4.678 1.431 0.601 0.00 0.00 -0.488 OA BRANCH 12 13 ATOM 13 C LIG 1 5.756 0.494 0.487 0.00 0.00 +0.231 C BRANCH 13 14 ATOM 14 C LIG 1 7.065 1.241 0.729 0.00 0.00 +0.069 C BRANCH 14 15 ATOM 15 C LIG 1 7.191 1.713 2.174 0.00 0.00 +0.163 C BRANCH 15 17 ATOM 16 C LIG 1 7.388 0.942 4.390 0.00 0.00 +0.193 C ATOM 17 O LIG 1 7.352 0.572 3.018 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 0.803 -3.114 -2.427 0.00 0.00 +0.070 C ATOM 19 C LIG 1 -0.214 -3.163 -3.564 0.00 0.00 +0.028 C ATOM 20 C LIG 1 2.193 -3.508 -2.939 0.00 0.00 +0.028 C ENDBRANCH 2 18 BRANCH 2 21 ATOM 21 C LIG 1 0.867 -0.554 -2.438 0.00 0.00 +0.115 C BRANCH 21 22 ATOM 22 C LIG 1 -0.540 -0.001 -2.758 0.00 0.00 +0.042 C ATOM 23 C LIG 1 -1.311 0.436 -1.500 0.00 0.00 +0.096 C ATOM 24 C LIG 1 -1.154 1.972 -1.459 0.00 0.00 +0.103 C ATOM 25 N LIG 1 -0.209 2.310 -2.534 0.00 0.00 -0.314 NA ATOM 26 H LIG 1 -0.399 3.247 -2.890 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 -0.433 1.297 -3.560 0.00 0.00 +0.088 C BRANCH 23 28 ATOM 28 N LIG 1 -2.704 0.013 -1.553 0.00 0.00 -0.277 N ATOM 29 H LIG 1 -2.956 -0.808 -2.084 0.00 0.00 +0.152 HD ATOM 30 C LIG 1 -3.544 0.241 -0.504 0.00 0.00 +0.401 C ATOM 31 O LIG 1 -3.313 0.984 0.439 0.00 0.00 -0.226 OA BRANCH 30 32 ATOM 32 O LIG 1 -4.658 -0.509 -0.668 0.00 0.00 -0.447 OA BRANCH 32 33 ATOM 33 C LIG 1 -5.643 -0.413 0.375 0.00 0.00 +0.178 C ATOM 34 C LIG 1 -6.479 -1.691 0.349 0.00 0.00 +0.045 C ATOM 35 C LIG 1 -7.539 -1.706 1.450 0.00 0.00 +0.004 C ATOM 36 C LIG 1 -7.993 -0.309 1.876 0.00 0.00 +0.000 C ATOM 37 C LIG 1 -7.940 0.680 0.719 0.00 0.00 +0.004 C ATOM 38 C LIG 1 -6.525 0.823 0.149 0.00 0.00 +0.045 C ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 23 28 ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 13