REMARK Name = BDB025143 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.608 0.587 -0.953 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.614 -0.408 -0.944 0.00 0.00 -0.234 N ATOM 3 C LIG 1 4.930 -1.777 -1.423 0.00 0.00 +0.082 C ATOM 4 C LIG 1 5.870 -2.508 -0.448 0.00 0.00 +0.028 C ATOM 5 C LIG 1 3.710 -2.685 -1.647 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.561 -1.903 -2.241 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.210 -0.815 -1.270 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.870 -0.469 -0.995 0.00 0.00 +0.094 A ATOM 9 N LIG 1 -0.280 -1.019 -1.493 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -1.285 -0.368 -0.937 0.00 0.00 +0.115 A ATOM 11 N LIG 1 -0.814 0.621 -0.090 0.00 0.00 -0.324 N ATOM 12 C LIG 1 0.573 0.561 -0.115 0.00 0.00 +0.069 A ATOM 13 C LIG 1 1.577 1.295 0.522 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.907 0.953 0.237 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.244 -0.081 -0.648 0.00 0.00 +0.045 A ATOM 16 O LIG 1 5.464 1.761 -0.630 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.560 1.622 0.669 0.00 0.00 +0.089 C ATOM 18 C LIG 1 -2.610 1.056 1.633 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -3.239 2.171 2.469 0.00 0.00 +0.017 C ATOM 20 C LIG 1 -3.845 3.270 1.581 0.00 0.00 +0.098 C ATOM 21 C LIG 1 -2.804 3.828 0.605 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -2.143 2.727 -0.226 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 -4.409 4.395 2.433 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -4.096 4.617 3.591 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -5.308 5.160 1.772 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -5.476 4.888 0.851 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 7.845 1.098 -1.476 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.806 0.120 -1.421 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.719 -0.693 -1.240 0.00 0.00 +0.109 C BRANCH 29 30 ATOM 30 C LIG 1 -3.326 -1.792 -0.384 0.00 0.00 -0.040 A ATOM 31 C LIG 1 -2.577 -2.896 0.052 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -3.170 -3.909 0.811 0.00 0.00 +0.019 A ATOM 33 C LIG 1 -4.527 -3.843 1.132 0.00 0.00 +0.052 A ATOM 34 C LIG 1 -5.290 -2.763 0.683 0.00 0.00 +0.019 A ATOM 35 C LIG 1 -4.696 -1.750 -0.076 0.00 0.00 +0.005 A BRANCH 33 36 ATOM 36 C LIG 1 -5.136 -4.882 1.909 0.00 0.00 +0.099 C ATOM 37 N LIG 1 -5.635 -5.720 2.538 0.00 0.00 -0.191 NA ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 10 29 TORSDOF 7