REMARK Name = BDB054272 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.998 1.275 -1.950 0.00 0.00 +0.162 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.692 -0.047 -0.753 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.241 1.185 -1.186 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -2.418 1.966 -0.565 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -2.221 -1.111 -1.154 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.807 0.016 0.317 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N LIG 1 -4.461 -1.284 0.371 0.00 0.00 -0.270 N ATOM 8 H LIG 1 -3.867 -2.094 0.493 0.00 0.00 +0.153 HD ATOM 9 C LIG 1 -5.547 -1.552 -0.407 0.00 0.00 +0.401 C ATOM 10 O LIG 1 -6.230 -0.714 -0.971 0.00 0.00 -0.226 OA BRANCH 9 11 ATOM 11 O LIG 1 -5.721 -2.892 -0.454 0.00 0.00 -0.445 OA BRANCH 11 12 ATOM 12 C LIG 1 -6.791 -3.474 -1.241 0.00 0.00 +0.107 C ATOM 13 C LIG 1 -6.643 -4.990 -1.037 0.00 0.00 +0.055 C ATOM 14 C LIG 1 -6.618 -3.162 -2.731 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -8.165 -3.041 -0.720 0.00 0.00 +0.055 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 16 ATOM 16 C LIG 1 -3.248 0.450 1.697 0.00 0.00 +0.015 C ATOM 17 C LIG 1 -2.245 -0.561 2.269 0.00 0.00 +0.010 C BRANCH 16 19 ATOM 18 C LIG 1 -3.970 1.347 3.991 0.00 0.00 +0.004 C ATOM 19 C LIG 1 -4.411 0.717 2.677 0.00 0.00 +0.002 C ENDBRANCH 16 19 ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 20 ATOM 20 C LIG 1 0.173 1.364 -0.942 0.00 0.00 +0.234 C ATOM 21 N LIG 1 1.413 1.119 -1.493 0.00 0.00 -0.308 N ATOM 22 H LIG 1 1.420 0.564 -2.342 0.00 0.00 +0.149 HD ATOM 23 O LIG 1 -0.002 1.667 0.238 0.00 0.00 -0.274 OA BRANCH 21 24 ATOM 24 C LIG 1 2.641 0.977 -0.691 0.00 0.00 +0.102 C BRANCH 24 25 ATOM 25 C LIG 1 2.544 -0.299 0.193 0.00 0.00 +0.143 C BRANCH 25 26 ATOM 26 O LIG 1 2.372 -1.442 -0.664 0.00 0.00 -0.389 OA ATOM 27 H LIG 1 1.963 -2.147 -0.134 0.00 0.00 +0.210 HD ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 3.679 -0.561 1.189 0.00 0.00 +0.129 C BRANCH 28 29 ATOM 29 C LIG 1 5.094 -0.535 0.627 0.00 0.00 +0.218 C ATOM 30 N LIG 1 6.135 -0.822 1.515 0.00 0.00 -0.304 N ATOM 31 C LIG 1 7.489 -0.708 0.994 0.00 0.00 +0.132 C ATOM 32 O LIG 1 5.323 -0.226 -0.542 0.00 0.00 -0.276 OA BRANCH 30 33 ATOM 33 C LIG 1 5.972 -1.373 2.866 0.00 0.00 +0.110 C BRANCH 33 34 ATOM 34 C LIG 1 6.225 -2.889 3.026 0.00 0.00 +0.000 C ATOM 35 C LIG 1 7.711 -3.251 3.038 0.00 0.00 +0.009 C ATOM 36 C LIG 1 5.475 -3.747 2.010 0.00 0.00 +0.009 C ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 24 25 BRANCH 24 37 ATOM 37 C LIG 1 2.990 2.251 0.104 0.00 0.00 +0.028 C BRANCH 37 38 ATOM 38 C LIG 1 3.026 3.553 -0.727 0.00 0.00 -0.015 C ATOM 39 C LIG 1 3.308 4.744 0.193 0.00 0.00 +0.007 C ATOM 40 C LIG 1 4.070 3.504 -1.843 0.00 0.00 +0.007 C ENDBRANCH 37 38 ENDBRANCH 24 37 ENDBRANCH 21 24 ENDBRANCH 1 20 BRANCH 1 41 ATOM 41 C LIG 1 -0.989 2.467 -2.939 0.00 0.00 +0.015 C ATOM 42 C LIG 1 -1.239 3.813 -2.244 0.00 0.00 +0.010 C BRANCH 41 43 ATOM 43 C LIG 1 -2.004 2.217 -4.076 0.00 0.00 +0.002 C ATOM 44 C LIG 1 -1.925 3.241 -5.200 0.00 0.00 +0.004 C ENDBRANCH 41 43 ENDBRANCH 1 41 TORSDOF 19