REMARK Name = BDB001401 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.197 1.890 -1.633 0.00 0.00 +0.000 N ATOM 2 C LIG 1 -1.675 0.554 -1.290 0.00 0.00 +0.000 C ATOM 3 C LIG 1 -1.588 -0.080 -2.674 0.00 0.00 +0.000 A ATOM 4 C LIG 1 -1.866 0.865 -3.656 0.00 0.00 +0.000 A ATOM 5 C LIG 1 -1.844 0.583 -5.010 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -1.532 -0.722 -5.389 0.00 0.00 +0.000 A ATOM 7 C LIG 1 -1.266 -1.700 -4.417 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -1.297 -1.386 -3.052 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -2.224 2.118 -2.999 0.00 0.00 +0.000 C ATOM 10 O LIG 1 -2.507 3.144 -3.587 0.00 0.00 +0.000 OA ENDROOT BRANCH 2 11 ATOM 11 C LIG 1 -0.269 0.572 -0.651 0.00 0.00 +0.000 A ATOM 12 C LIG 1 0.525 1.732 -0.630 0.00 0.00 +0.000 A ATOM 13 C LIG 1 1.807 1.722 -0.067 0.00 0.00 +0.000 A ATOM 14 C LIG 1 2.345 0.554 0.470 0.00 0.00 +0.000 A ATOM 15 C LIG 1 1.590 -0.614 0.433 0.00 0.00 +0.000 A ATOM 16 C LIG 1 0.306 -0.604 -0.128 0.00 0.00 +0.000 A BRANCH 14 17 ATOM 17 O LIG 1 3.602 0.691 0.986 0.00 0.00 +0.000 OA BRANCH 17 18 ATOM 18 C LIG 1 4.241 -0.486 1.472 0.00 0.00 +0.000 C BRANCH 18 19 ATOM 19 O LIG 1 5.546 -0.149 1.943 0.00 0.00 +0.000 OA BRANCH 19 20 ATOM 20 C LIG 1 6.285 -1.269 2.419 0.00 0.00 +0.000 C BRANCH 20 21 ATOM 21 C LIG 1 6.974 -2.028 1.286 0.00 0.00 +0.000 C BRANCH 21 22 ATOM 22 SI LIG 1 8.402 -1.101 0.408 0.00 0.00 +0.000 Si ATOM 23 C LIG 1 9.190 -2.281 -0.827 0.00 0.00 +0.000 C ATOM 24 C LIG 1 9.685 -0.574 1.668 0.00 0.00 +0.000 C ATOM 25 C LIG 1 7.738 0.393 -0.505 0.00 0.00 +0.000 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 2 11 BRANCH 1 26 ATOM 26 C LIG 1 -2.622 2.901 -0.679 0.00 0.00 +0.000 C BRANCH 26 28 ATOM 27 C LIG 1 -4.986 3.361 -1.548 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -4.125 2.892 -0.385 0.00 0.00 +0.000 C ENDBRANCH 26 28 ENDBRANCH 1 26 BRANCH 2 29 ATOM 29 O LIG 1 -2.691 -0.183 -0.607 0.00 0.00 +0.000 OA BRANCH 29 30 ATOM 30 C LIG 1 -2.695 -0.143 0.813 0.00 0.00 +0.000 C BRANCH 30 31 ATOM 31 C LIG 1 -4.054 -0.584 1.312 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -4.759 -1.616 0.678 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -6.010 -2.033 1.170 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -6.593 -1.472 2.323 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -7.911 -1.954 2.868 0.00 0.00 +0.000 C ATOM 36 C LIG 1 -5.873 -0.421 2.924 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -4.619 0.009 2.446 0.00 0.00 +0.000 A BRANCH 33 38 ATOM 38 N LIG 1 -6.686 -3.086 0.422 0.00 0.00 +1.000 N ATOM 39 O LIG 1 -7.837 -2.856 0.031 0.00 0.00 -1.000 OA ATOM 40 O LIG 1 -6.050 -4.131 0.226 0.00 0.00 +0.000 OA ENDBRANCH 33 38 BRANCH 36 41 ATOM 41 N LIG 1 -6.402 0.284 4.086 0.00 0.00 +1.000 N ATOM 42 O LIG 1 -7.535 0.772 3.987 0.00 0.00 -1.000 OA ATOM 43 O LIG 1 -5.666 0.360 5.078 0.00 0.00 +0.000 OA ENDBRANCH 36 41 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 14