REMARK Name = BDB045184 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.912 -0.106 1.628 0.00 0.00 +0.121 A ATOM 2 C LIG 1 0.175 -0.800 0.667 0.00 0.00 +0.049 A ATOM 3 C LIG 1 -0.491 -1.993 0.999 0.00 0.00 -0.044 A ATOM 4 C LIG 1 -0.403 -2.487 2.306 0.00 0.00 +0.004 A ATOM 5 C LIG 1 0.341 -1.805 3.265 0.00 0.00 +0.004 A ATOM 6 C LIG 1 0.995 -0.621 2.924 0.00 0.00 +0.045 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 1.595 1.062 1.442 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 1.484 1.745 0.193 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 2.510 1.255 -0.831 0.00 0.00 +0.100 C BRANCH 9 12 ATOM 10 C LIG 1 4.144 4.215 -0.702 0.00 0.00 +0.088 C ATOM 11 C LIG 1 4.546 2.824 -0.438 0.00 0.00 +0.126 A ATOM 12 C LIG 1 3.915 1.597 -0.473 0.00 0.00 +0.086 A ATOM 13 N LIG 1 4.816 0.612 -0.136 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 5.937 1.262 0.117 0.00 0.00 +0.228 A ATOM 15 O LIG 1 5.841 2.619 -0.055 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 7.232 0.738 0.541 0.00 0.00 +0.037 A ATOM 17 C LIG 1 8.343 1.571 0.740 0.00 0.00 +0.013 A ATOM 18 C LIG 1 9.571 1.041 1.146 0.00 0.00 +0.001 A ATOM 19 C LIG 1 9.704 -0.330 1.358 0.00 0.00 +0.000 A ATOM 20 C LIG 1 8.611 -1.172 1.166 0.00 0.00 +0.001 A ATOM 21 C LIG 1 7.384 -0.641 0.760 0.00 0.00 +0.013 A ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 22 ATOM 22 C LIG 1 -1.313 -2.728 -0.034 0.00 0.00 +0.040 C BRANCH 22 23 ATOM 23 C LIG 1 -2.812 -2.427 0.090 0.00 0.00 +0.016 C ATOM 24 C LIG 1 -3.699 -3.189 -0.925 0.00 0.00 +0.022 C ATOM 25 C LIG 1 -4.963 -2.325 -0.973 0.00 0.00 +0.115 C ATOM 26 N LIG 1 -4.495 -0.982 -0.722 0.00 0.00 -0.267 N ATOM 27 C LIG 1 -5.284 0.124 -0.940 0.00 0.00 +0.408 C ATOM 28 O LIG 1 -6.438 0.052 -1.349 0.00 0.00 -0.226 OA ATOM 29 C LIG 1 -3.138 -0.960 -0.219 0.00 0.00 +0.115 C BRANCH 24 30 ATOM 30 C LIG 1 -4.043 -4.626 -0.533 0.00 0.00 +0.125 C BRANCH 30 31 ATOM 31 C LIG 1 -2.909 -5.589 -0.733 0.00 0.00 +0.305 C ATOM 32 O LIG 1 -2.390 -6.273 0.132 0.00 0.00 -0.251 OA BRANCH 31 33 ATOM 33 O LIG 1 -2.497 -5.662 -2.011 0.00 0.00 -0.481 OA ATOM 34 H LIG 1 -1.786 -6.338 -1.998 0.00 0.00 +0.295 HD ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 24 30 BRANCH 27 35 ATOM 35 O LIG 1 -4.606 1.302 -0.644 0.00 0.00 -0.411 OA BRANCH 35 36 ATOM 36 C LIG 1 -5.334 2.477 -0.857 0.00 0.00 +0.133 A ATOM 37 C LIG 1 -5.595 2.924 -2.151 0.00 0.00 +0.046 A ATOM 38 C LIG 1 -6.272 4.130 -2.329 0.00 0.00 +0.004 A ATOM 39 C LIG 1 -6.667 4.881 -1.220 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -6.383 4.431 0.072 0.00 0.00 +0.004 A ATOM 41 C LIG 1 -5.707 3.226 0.257 0.00 0.00 +0.046 A ENDBRANCH 35 36 ENDBRANCH 27 35 ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 12