REMARK Name = BDB039058 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.635 -4.069 -1.087 0.00 0.00 +0.403 C ATOM 2 N LIG 1 4.266 -2.742 -1.213 0.00 0.00 -0.263 N ATOM 3 C LIG 1 2.953 -2.282 -0.768 0.00 0.00 +0.148 C ATOM 4 C LIG 1 2.612 -0.867 -1.160 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.520 -0.049 -1.870 0.00 0.00 -0.039 A ATOM 6 C LIG 1 3.169 1.258 -2.235 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.929 1.805 -1.891 0.00 0.00 +0.028 A ATOM 8 C LIG 1 1.042 0.992 -1.175 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.238 1.189 -0.677 0.00 0.00 -0.324 N ATOM 10 C LIG 1 -0.620 0.021 -0.038 0.00 0.00 +0.114 A ATOM 11 N LIG 1 0.336 -0.885 -0.117 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 4.857 -0.609 -2.286 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.364 -0.309 -0.812 0.00 0.00 +0.094 A ATOM 14 C LIG 1 5.305 -1.734 -1.359 0.00 0.00 +0.116 C ATOM 15 O LIG 1 5.775 -4.485 -1.261 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.921 -0.231 0.678 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -1.676 -0.457 2.185 0.00 0.00 +0.012 C ATOM 18 C LIG 1 -1.603 -1.938 2.552 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -2.892 -2.693 2.183 0.00 0.00 +0.098 C ATOM 20 C LIG 1 -3.628 -2.085 0.982 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -2.667 -1.406 0.014 0.00 0.00 +0.012 C BRANCH 19 22 ATOM 22 C LIG 1 -3.848 -2.749 3.364 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -3.951 -1.885 4.220 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -4.630 -3.853 3.359 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -4.459 -4.460 2.614 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 3.928 -6.251 -0.611 0.00 0.00 +0.282 C ATOM 27 O LIG 1 3.589 -4.871 -0.745 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -0.985 2.446 -0.821 0.00 0.00 +0.092 C ATOM 29 C LIG 1 -2.274 2.268 -1.632 0.00 0.00 +0.031 C BRANCH 28 30 ATOM 30 C LIG 1 -1.175 3.152 0.536 0.00 0.00 +0.080 C BRANCH 30 31 ATOM 31 C LIG 1 -1.675 4.573 0.429 0.00 0.00 +0.043 A ATOM 32 N LIG 1 -1.230 5.320 -0.610 0.00 0.00 -0.260 NA ATOM 33 C LIG 1 -1.648 6.603 -0.681 0.00 0.00 +0.111 A ATOM 34 C LIG 1 -2.489 7.192 0.247 0.00 0.00 +0.020 A ATOM 35 C LIG 1 -2.925 6.420 1.315 0.00 0.00 +0.003 A ATOM 36 C LIG 1 -2.510 5.094 1.415 0.00 0.00 +0.023 A ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 9 28 TORSDOF 7