REMARK Name = BDB044615 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.444 -1.409 0.923 0.00 0.00 +0.161 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.162 -0.128 -0.320 0.00 0.00 -0.301 N ATOM 3 H LIG 1 -1.826 0.649 0.256 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -1.427 -1.285 -0.265 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.431 -2.115 -1.175 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.933 0.256 -1.504 0.00 0.00 +0.186 C BRANCH 6 7 ATOM 7 C LIG 1 -3.385 1.713 -1.368 0.00 0.00 +0.328 C ATOM 8 O LIG 1 -3.359 2.361 -0.330 0.00 0.00 -0.249 OA BRANCH 7 10 ATOM 9 C LIG 1 -4.208 3.566 -2.538 0.00 0.00 +0.280 C ATOM 10 O LIG 1 -3.804 2.197 -2.574 0.00 0.00 -0.467 OA ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 11 ATOM 11 C LIG 1 -4.118 -0.670 -1.836 0.00 0.00 +0.069 C BRANCH 11 12 ATOM 12 C LIG 1 -5.069 -0.966 -0.697 0.00 0.00 -0.045 A ATOM 13 C LIG 1 -6.016 -0.021 -0.277 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -6.890 -0.315 0.771 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -6.833 -1.554 1.405 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -5.902 -2.503 0.991 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -5.024 -2.211 -0.054 0.00 0.00 +0.004 A ENDBRANCH 11 12 ENDBRANCH 6 11 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 18 ATOM 18 N LIG 1 0.827 -0.826 0.484 0.00 0.00 -0.302 N ATOM 19 H LIG 1 1.384 -1.425 -0.111 0.00 0.00 +0.150 HD ATOM 20 C LIG 1 0.995 0.539 0.313 0.00 0.00 +0.234 C ATOM 21 O LIG 1 0.098 1.346 0.546 0.00 0.00 -0.274 OA BRANCH 20 22 ATOM 22 C LIG 1 2.324 0.950 -0.361 0.00 0.00 +0.159 C BRANCH 22 23 ATOM 23 N LIG 1 3.416 0.193 0.256 0.00 0.00 -0.302 N ATOM 24 H LIG 1 3.366 -0.821 0.262 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 4.125 0.710 1.323 0.00 0.00 +0.242 C ATOM 26 O LIG 1 4.075 1.881 1.682 0.00 0.00 -0.273 OA BRANCH 25 27 ATOM 27 C LIG 1 4.997 -0.342 2.028 0.00 0.00 +0.202 C BRANCH 27 28 ATOM 28 C LIG 1 6.228 -0.744 1.194 0.00 0.00 +0.020 C ATOM 29 C LIG 1 7.143 0.454 0.927 0.00 0.00 +0.010 C ATOM 30 C LIG 1 7.023 -1.850 1.899 0.00 0.00 +0.010 C ENDBRANCH 27 28 BRANCH 27 31 ATOM 31 O LIG 1 4.170 -1.501 2.231 0.00 0.00 -0.382 OA ATOM 32 H LIG 1 3.549 -1.268 2.944 0.00 0.00 +0.210 HD ENDBRANCH 27 31 ENDBRANCH 25 27 ENDBRANCH 22 23 BRANCH 22 33 ATOM 33 C LIG 1 2.289 0.664 -1.869 0.00 0.00 +0.034 C BRANCH 33 34 ATOM 34 C LIG 1 1.190 1.411 -2.651 0.00 0.00 -0.015 C ATOM 35 C LIG 1 1.214 0.976 -4.120 0.00 0.00 +0.007 C ATOM 36 C LIG 1 1.338 2.930 -2.565 0.00 0.00 +0.007 C ENDBRANCH 33 34 ENDBRANCH 22 33 ENDBRANCH 20 22 ENDBRANCH 1 18 BRANCH 1 37 ATOM 37 C LIG 1 -0.949 -0.921 2.302 0.00 0.00 +0.012 C ATOM 38 C LIG 1 -2.203 -1.692 2.732 0.00 0.00 +0.009 C ATOM 39 C LIG 1 0.131 -1.092 3.379 0.00 0.00 +0.009 C ENDBRANCH 1 37 TORSDOF 15