REMARK Name = BDB044770 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.721 1.197 -1.232 0.00 0.00 +0.243 C ATOM 2 N LIG 1 -1.981 0.654 -1.145 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.320 0.090 -1.914 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.222 1.862 -0.327 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -2.814 0.676 0.067 0.00 0.00 +0.104 C BRANCH 5 6 ATOM 6 C LIG 1 -2.228 -0.229 1.179 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 -2.203 -1.756 0.942 0.00 0.00 -0.009 C ATOM 8 C LIG 1 -1.120 -2.213 -0.045 0.00 0.00 +0.003 C ATOM 9 C LIG 1 -1.061 -3.738 -0.139 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -2.420 -4.329 -0.501 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -3.515 -3.861 0.455 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -3.570 -2.336 0.548 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 -3.091 2.117 0.615 0.00 0.00 +0.163 C BRANCH 13 14 ATOM 14 O LIG 1 -2.931 3.104 -0.425 0.00 0.00 -0.387 OA ATOM 15 H LIG 1 -1.963 3.178 -0.542 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 -4.530 2.272 1.184 0.00 0.00 +0.148 C BRANCH 16 17 ATOM 17 C LIG 1 -4.658 3.556 1.973 0.00 0.00 +0.020 C ATOM 18 C LIG 1 -4.355 3.613 3.451 0.00 0.00 +0.006 C ATOM 19 C LIG 1 -5.766 3.809 2.969 0.00 0.00 +0.006 C ENDBRANCH 16 17 BRANCH 16 20 ATOM 20 O LIG 1 -4.893 1.153 1.989 0.00 0.00 -0.389 OA ATOM 21 H LIG 1 -5.830 1.268 2.217 0.00 0.00 +0.210 HD ENDBRANCH 16 20 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 22 ATOM 22 C LIG 1 -0.005 0.946 -2.570 0.00 0.00 +0.213 C BRANCH 22 23 ATOM 23 O LIG 1 1.402 1.075 -2.478 0.00 0.00 -0.295 OA BRANCH 23 24 ATOM 24 P LIG 1 2.222 -0.123 -1.776 0.00 0.00 +0.334 P ATOM 25 O LIG 1 1.607 -1.470 -2.007 0.00 0.00 -0.258 OA BRANCH 24 26 ATOM 26 C LIG 1 2.418 0.318 -0.054 0.00 0.00 +0.128 C BRANCH 26 27 ATOM 27 C LIG 1 3.533 -0.416 0.684 0.00 0.00 +0.017 C BRANCH 27 28 ATOM 28 C LIG 1 3.298 -1.928 0.758 0.00 0.00 +0.036 C BRANCH 28 29 ATOM 29 C LIG 1 4.371 -2.611 1.571 0.00 0.00 -0.047 A ATOM 30 C LIG 1 5.603 -2.937 0.984 0.00 0.00 +0.003 A ATOM 31 C LIG 1 6.604 -3.554 1.737 0.00 0.00 +0.000 A ATOM 32 C LIG 1 6.384 -3.847 3.082 0.00 0.00 +0.000 A ATOM 33 C LIG 1 5.163 -3.522 3.676 0.00 0.00 +0.000 A ATOM 34 C LIG 1 4.161 -2.905 2.925 0.00 0.00 +0.003 A ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 24 26 BRANCH 24 35 ATOM 35 O LIG 1 3.688 0.023 -2.431 0.00 0.00 -0.308 OA BRANCH 35 36 ATOM 36 C LIG 1 4.283 1.304 -2.546 0.00 0.00 +0.167 C ATOM 37 C LIG 1 5.748 1.127 -2.894 0.00 0.00 +0.034 C ENDBRANCH 35 36 ENDBRANCH 24 35 ENDBRANCH 23 24 ENDBRANCH 22 23 BRANCH 22 38 ATOM 38 C LIG 1 -0.530 1.903 -3.651 0.00 0.00 +0.041 C BRANCH 38 40 ATOM 39 C LIG 1 -0.661 4.264 -4.530 0.00 0.00 +0.004 C ATOM 40 C LIG 1 -0.134 3.366 -3.421 0.00 0.00 -0.000 C ENDBRANCH 38 40 ENDBRANCH 22 38 ENDBRANCH 1 22 TORSDOF 19