REMARK Name = BDB000274 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.033 -1.336 -1.248 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -1.258 -1.166 -1.964 0.00 0.00 +0.133 C ATOM 3 C LIG 1 -1.511 -2.418 -2.849 0.00 0.00 +0.107 C ATOM 4 N LIG 1 -1.178 -3.709 -2.229 0.00 0.00 -0.306 NA ATOM 5 H LIG 1 -0.314 -4.061 -2.650 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 -0.928 -3.570 -0.780 0.00 0.00 +0.178 C ATOM 7 C LIG 1 0.153 -2.516 -0.485 0.00 0.00 +0.234 C ATOM 8 O LIG 1 1.029 -2.731 0.355 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 2.354 2.039 -0.171 0.00 0.00 +0.121 A ATOM 10 C LIG 1 1.651 1.337 0.803 0.00 0.00 +0.047 A ATOM 11 C LIG 1 0.882 0.221 0.450 0.00 0.00 +0.027 A ATOM 12 C LIG 1 0.790 -0.191 -0.882 0.00 0.00 +0.037 A ATOM 13 C LIG 1 1.496 0.512 -1.857 0.00 0.00 +0.027 A ATOM 14 C LIG 1 2.267 1.621 -1.501 0.00 0.00 +0.047 A BRANCH 9 15 ATOM 15 O LIG 1 3.167 3.120 0.029 0.00 0.00 -0.492 OA BRANCH 15 16 ATOM 16 C LIG 1 3.425 3.554 1.366 0.00 0.00 +0.231 C BRANCH 16 17 ATOM 17 C LIG 1 4.507 2.725 2.053 0.00 0.00 +0.069 C BRANCH 17 18 ATOM 18 C LIG 1 5.785 2.647 1.225 0.00 0.00 +0.163 C BRANCH 18 19 ATOM 19 O LIG 1 6.778 1.961 1.985 0.00 0.00 -0.375 OA BRANCH 19 20 ATOM 20 C LIG 1 7.958 1.711 1.224 0.00 0.00 +0.198 C BRANCH 20 22 ATOM 21 C LIG 1 7.693 -0.601 0.182 0.00 0.00 +0.125 A ATOM 22 C LIG 1 8.225 0.228 1.192 0.00 0.00 +0.020 A ATOM 23 C LIG 1 8.996 -0.346 2.221 0.00 0.00 +0.009 A ATOM 24 C LIG 1 9.258 -1.716 2.234 0.00 0.00 +0.001 A ATOM 25 C LIG 1 8.746 -2.529 1.223 0.00 0.00 +0.004 A ATOM 26 C LIG 1 7.968 -1.975 0.202 0.00 0.00 +0.046 A BRANCH 21 28 ATOM 27 C LIG 1 6.115 -0.811 -1.588 0.00 0.00 +0.277 C ATOM 28 O LIG 1 6.944 0.021 -0.786 0.00 0.00 -0.495 OA ENDBRANCH 21 28 ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 9 15 ENDBRANCH 1 12 BRANCH 2 29 ATOM 29 C LIG 1 -1.497 0.092 -2.833 0.00 0.00 +0.253 C BRANCH 29 30 ATOM 30 O LIG 1 -1.574 1.305 -2.078 0.00 0.00 -0.490 OA BRANCH 30 31 ATOM 31 C LIG 1 -2.675 1.536 -1.298 0.00 0.00 +0.122 A ATOM 32 C LIG 1 -3.889 0.843 -1.354 0.00 0.00 +0.069 A ATOM 33 C LIG 1 -4.962 1.128 -0.486 0.00 0.00 +0.036 A ATOM 34 N LIG 1 -6.156 0.408 -0.517 0.00 0.00 -0.328 N ATOM 35 C LIG 1 -7.231 0.749 0.423 0.00 0.00 +0.105 C ATOM 36 C LIG 1 -7.252 2.232 0.740 0.00 0.00 +0.024 C ATOM 37 C LIG 1 -5.907 2.626 1.327 0.00 0.00 +0.038 C ATOM 38 C LIG 1 -4.792 2.212 0.401 0.00 0.00 -0.026 A ATOM 39 C LIG 1 -3.576 2.918 0.457 0.00 0.00 +0.009 A ATOM 40 C LIG 1 -2.526 2.575 -0.384 0.00 0.00 +0.046 A BRANCH 34 41 ATOM 41 C LIG 1 -6.286 -0.899 -1.194 0.00 0.00 +0.124 C BRANCH 41 42 ATOM 42 C LIG 1 -5.451 -2.015 -0.532 0.00 0.00 +0.123 C BRANCH 42 43 ATOM 43 N LIG 1 -5.774 -2.227 0.876 0.00 0.00 -0.314 N ATOM 44 H LIG 1 -5.390 -1.547 1.527 0.00 0.00 +0.149 HD ATOM 45 C LIG 1 -6.914 -2.910 1.236 0.00 0.00 +0.210 C ATOM 46 O LIG 1 -7.641 -3.471 0.422 0.00 0.00 -0.276 OA ATOM 47 C LIG 1 -7.208 -2.902 2.710 0.00 0.00 +0.109 C ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 34 41 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 15