REMARK Name = BDB051080 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.359 3.409 -1.819 0.00 0.00 +0.231 C ATOM 2 N LIG 1 0.766 2.176 -1.694 0.00 0.00 -0.302 N ATOM 3 H LIG 1 0.918 1.683 -0.816 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 1.000 4.225 -2.666 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 2.505 3.694 -0.839 0.00 0.00 +0.200 C BRANCH 5 7 ATOM 6 C LIG 1 2.227 2.387 1.240 0.00 0.00 +0.245 C ATOM 7 N LIG 1 2.848 2.569 0.023 0.00 0.00 -0.303 N ATOM 8 H LIG 1 3.395 1.820 -0.381 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 1.359 3.139 1.666 0.00 0.00 -0.270 OA BRANCH 6 12 ATOM 10 C LIG 1 4.223 -0.539 2.632 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.898 0.627 1.926 0.00 0.00 +0.038 A ATOM 12 C LIG 1 2.607 1.167 1.998 0.00 0.00 +0.039 A ATOM 13 C LIG 1 1.644 0.563 2.813 0.00 0.00 +0.013 A ATOM 14 C LIG 1 1.967 -0.581 3.541 0.00 0.00 +0.003 A ATOM 15 C LIG 1 3.250 -1.125 3.454 0.00 0.00 +0.026 A BRANCH 10 16 ATOM 16 N LIG 1 5.552 -1.022 2.555 0.00 0.00 -0.327 N ATOM 17 H LIG 1 6.170 -0.380 3.049 0.00 0.00 +0.169 HD BRANCH 16 20 ATOM 18 N LIG 1 6.931 -2.515 3.628 0.00 0.00 -0.269 NA ATOM 19 H LIG 1 7.111 -3.521 3.661 0.00 0.00 +0.190 HD ATOM 20 C LIG 1 5.938 -2.293 2.840 0.00 0.00 +0.192 C BRANCH 20 21 ATOM 21 N LIG 1 5.291 -3.283 2.191 0.00 0.00 -0.370 N ATOM 22 H LIG 1 4.378 -3.046 1.819 0.00 0.00 +0.159 HD ATOM 23 H LIG 1 5.348 -4.213 2.580 0.00 0.00 +0.159 HD ENDBRANCH 20 21 ENDBRANCH 16 20 ENDBRANCH 10 16 ENDBRANCH 6 12 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 2 24 ATOM 24 C LIG 1 -0.470 1.843 -2.402 0.00 0.00 +0.169 C BRANCH 24 25 ATOM 25 C LIG 1 -1.097 0.662 -1.627 0.00 0.00 +0.234 C ATOM 26 N LIG 1 -2.338 0.268 -2.071 0.00 0.00 -0.313 N ATOM 27 H LIG 1 -2.795 0.822 -2.794 0.00 0.00 +0.149 HD ATOM 28 O LIG 1 -0.526 0.126 -0.677 0.00 0.00 -0.274 OA BRANCH 26 29 ATOM 29 C LIG 1 -3.097 -0.775 -1.409 0.00 0.00 +0.109 C BRANCH 29 30 ATOM 30 C LIG 1 -3.798 -0.265 -0.147 0.00 0.00 +0.054 C BRANCH 30 31 ATOM 31 C LIG 1 -4.592 -1.355 0.527 0.00 0.00 -0.046 A ATOM 32 C LIG 1 -3.973 -2.213 1.446 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -4.699 -3.236 2.057 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -6.047 -3.413 1.752 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.670 -2.568 0.836 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.947 -1.544 0.224 0.00 0.00 +0.004 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 24 25 BRANCH 24 37 ATOM 37 C LIG 1 -0.200 1.461 -3.857 0.00 0.00 +0.152 C BRANCH 37 38 ATOM 38 C LIG 1 -1.252 1.987 -4.790 0.00 0.00 +0.307 C ATOM 39 O LIG 1 -1.066 2.380 -5.930 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 -2.511 1.906 -4.313 0.00 0.00 -0.481 OA ATOM 41 H LIG 1 -3.041 2.274 -5.057 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 24 37 ENDBRANCH 2 24 TORSDOF 14