REMARK Name = BDB010201 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.715 -0.783 0.257 0.00 0.00 +0.149 A ATOM 2 C LIG 1 0.398 -1.091 0.584 0.00 0.00 +0.130 A ATOM 3 C LIG 1 0.119 -2.221 1.338 0.00 0.00 +0.185 A ATOM 4 N LIG 1 -1.214 -2.342 1.593 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 -1.786 -1.349 0.955 0.00 0.00 +0.201 A ATOM 6 N LIG 1 1.047 -3.087 1.771 0.00 0.00 -0.203 NA ATOM 7 C LIG 1 2.274 -2.753 1.370 0.00 0.00 +0.203 A ATOM 8 N LIG 1 -0.845 -0.540 0.346 0.00 0.00 -0.303 N ATOM 9 N LIG 1 2.651 -1.673 0.644 0.00 0.00 -0.208 NA ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 3.384 -3.649 1.765 0.00 0.00 +0.220 A ATOM 11 N LIG 1 4.628 -3.363 1.345 0.00 0.00 -0.269 N ATOM 12 H LIG 1 4.907 -2.588 0.769 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 5.433 -4.313 1.835 0.00 0.00 +0.440 A ATOM 14 O LIG 1 6.639 -4.386 1.662 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 4.674 -5.192 2.566 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 3.324 -4.716 2.493 0.00 0.00 -0.051 NA ENDBRANCH 7 10 BRANCH 1 17 ATOM 17 N LIG 1 2.082 0.368 -0.428 0.00 0.00 -0.324 N ATOM 18 H LIG 1 1.488 1.153 -0.188 0.00 0.00 +0.148 HD BRANCH 17 20 ATOM 19 C LIG 1 3.931 1.322 0.885 0.00 0.00 +0.028 C ATOM 20 C LIG 1 3.498 0.743 -0.464 0.00 0.00 +0.072 C BRANCH 20 21 ATOM 21 C LIG 1 3.687 1.814 -1.544 0.00 0.00 +0.009 C ATOM 22 C LIG 1 3.445 1.373 -3.015 0.00 0.00 +0.005 C ATOM 23 C LIG 1 4.601 2.313 -3.410 0.00 0.00 +0.001 C ATOM 24 C LIG 1 5.146 2.127 -1.980 0.00 0.00 +0.005 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 1 17 BRANCH 5 25 ATOM 25 N LIG 1 -3.120 -1.071 0.898 0.00 0.00 -0.301 N ATOM 26 C LIG 1 -3.808 -1.283 2.182 0.00 0.00 +0.132 C BRANCH 25 27 ATOM 27 C LIG 1 -3.812 -1.614 -0.304 0.00 0.00 +0.076 C ATOM 28 C LIG 1 -5.004 -0.723 -0.688 0.00 0.00 +0.022 C ATOM 29 C LIG 1 -5.691 -1.233 -1.954 0.00 0.00 +0.002 C ATOM 30 C LIG 1 -6.104 -2.697 -1.824 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -4.927 -3.585 -1.427 0.00 0.00 +0.002 C ATOM 32 C LIG 1 -4.246 -3.081 -0.155 0.00 0.00 +0.022 C ENDBRANCH 25 27 ENDBRANCH 5 25 BRANCH 8 33 ATOM 33 C LIG 1 -1.142 0.643 -0.449 0.00 0.00 +0.160 C BRANCH 33 34 ATOM 34 C LIG 1 -0.775 1.949 0.224 0.00 0.00 -0.028 A ATOM 35 C LIG 1 -0.346 3.024 -0.572 0.00 0.00 +0.006 A ATOM 36 C LIG 1 0.009 4.244 0.007 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -0.071 4.423 1.396 0.00 0.00 +0.055 A ATOM 38 C LIG 1 -0.531 3.365 2.188 0.00 0.00 +0.013 A ATOM 39 C LIG 1 -0.890 2.144 1.608 0.00 0.00 +0.006 A BRANCH 37 40 ATOM 40 C LIG 1 0.318 5.747 2.008 0.00 0.00 +0.417 C ATOM 41 F LIG 1 -0.507 6.759 1.621 0.00 0.00 -0.166 F ATOM 42 F LIG 1 1.575 6.132 1.653 0.00 0.00 -0.166 F ATOM 43 F LIG 1 0.298 5.746 3.370 0.00 0.00 -0.166 F ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 8 33 TORSDOF 9