REMARK Name = BDB000855 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.857 -0.463 0.645 0.00 0.00 +0.159 C ATOM 2 C LIG 1 2.445 -0.409 0.034 0.00 0.00 +0.237 C ATOM 3 O LIG 1 1.803 0.647 0.018 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 1.896 -1.592 -0.416 0.00 0.00 -0.285 N ATOM 5 C LIG 1 2.576 -2.856 -0.697 0.00 0.00 +0.077 C ATOM 6 C LIG 1 1.440 -3.780 -1.154 0.00 0.00 +0.025 C ATOM 7 C LIG 1 0.493 -2.828 -1.875 0.00 0.00 +0.034 C ATOM 8 C LIG 1 3.432 -3.499 0.403 0.00 0.00 +0.022 C ATOM 9 C LIG 1 2.930 -3.409 1.840 0.00 0.00 +0.002 C ATOM 10 C LIG 1 2.788 -2.019 2.464 0.00 0.00 +0.002 C ATOM 11 C LIG 1 0.563 -1.564 -1.019 0.00 0.00 +0.162 C ATOM 12 C LIG 1 3.840 -0.968 2.098 0.00 0.00 +0.032 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 5.098 1.319 -0.527 0.00 0.00 +0.230 C ATOM 14 N LIG 1 4.410 0.895 0.592 0.00 0.00 -0.303 N ATOM 15 H LIG 1 3.837 1.595 1.050 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 5.489 0.552 -1.406 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 5.355 2.844 -0.577 0.00 0.00 +0.137 C BRANCH 17 18 ATOM 18 N LIG 1 6.442 3.127 -1.538 0.00 0.00 -0.320 NA ATOM 19 H LIG 1 7.254 2.571 -1.262 0.00 0.00 +0.119 HD ATOM 20 H LIG 1 6.168 2.711 -2.434 0.00 0.00 +0.119 HD ENDBRANCH 17 18 BRANCH 17 22 ATOM 21 C LIG 1 4.220 5.099 -0.955 0.00 0.00 +0.006 C ATOM 22 C LIG 1 4.068 3.584 -0.966 0.00 0.00 +0.024 C ENDBRANCH 17 22 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 11 23 ATOM 23 C LIG 1 -0.557 -1.580 0.041 0.00 0.00 +0.234 C ATOM 24 N LIG 1 -1.717 -0.963 -0.372 0.00 0.00 -0.303 N ATOM 25 H LIG 1 -1.702 -0.374 -1.193 0.00 0.00 +0.150 HD ATOM 26 O LIG 1 -0.451 -2.153 1.123 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 -2.880 -0.849 0.493 0.00 0.00 +0.134 C BRANCH 27 28 ATOM 28 C LIG 1 -3.359 0.600 0.474 0.00 0.00 -0.022 A ATOM 29 C LIG 1 -4.455 1.038 -0.288 0.00 0.00 +0.014 A ATOM 30 C LIG 1 -4.843 2.390 -0.308 0.00 0.00 -0.018 A ATOM 31 C LIG 1 -4.108 3.334 0.443 0.00 0.00 -0.018 A ATOM 32 C LIG 1 -4.492 4.684 0.418 0.00 0.00 +0.008 A ATOM 33 C LIG 1 -5.591 5.099 -0.337 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -6.318 4.170 -1.074 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -3.007 2.902 1.195 0.00 0.00 +0.009 A ATOM 36 C LIG 1 -5.946 2.824 -1.061 0.00 0.00 +0.008 A ATOM 37 C LIG 1 -2.637 1.555 1.207 0.00 0.00 +0.006 A ENDBRANCH 27 28 BRANCH 27 38 ATOM 38 C LIG 1 -3.946 -1.890 0.159 0.00 0.00 -0.023 A ATOM 39 C LIG 1 -4.080 -2.453 -1.123 0.00 0.00 +0.006 A ATOM 40 C LIG 1 -5.085 -3.384 -1.393 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -5.974 -3.764 -0.390 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -5.861 -3.213 0.884 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -4.856 -2.283 1.156 0.00 0.00 +0.006 A ENDBRANCH 27 38 ENDBRANCH 24 27 ENDBRANCH 11 23 TORSDOF 8