REMARK Name = BDB024522 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.995 -0.028 -1.405 0.00 0.00 +0.407 C ATOM 2 N LIG 1 5.100 -0.641 -0.510 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.530 -1.825 0.274 0.00 0.00 +0.082 C ATOM 4 C LIG 1 6.568 -1.439 1.345 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.398 -2.577 0.991 0.00 0.00 +0.027 C ATOM 6 C LIG 1 3.163 -2.638 0.123 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.736 -1.226 -0.150 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.377 -0.848 -0.142 0.00 0.00 +0.094 A ATOM 9 N LIG 1 0.273 -1.612 0.123 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -0.773 -0.819 0.000 0.00 0.00 +0.111 A ATOM 11 N LIG 1 -0.375 0.465 -0.331 0.00 0.00 -0.324 N ATOM 12 C LIG 1 1.007 0.459 -0.431 0.00 0.00 +0.069 A ATOM 13 C LIG 1 1.953 1.439 -0.741 0.00 0.00 +0.030 A ATOM 14 C LIG 1 3.301 1.054 -0.755 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.712 -0.256 -0.473 0.00 0.00 +0.045 A ATOM 16 O LIG 1 5.754 0.926 -2.138 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.203 1.647 -0.559 0.00 0.00 +0.089 C ATOM 18 C LIG 1 -2.035 2.065 0.665 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -2.834 3.339 0.391 0.00 0.00 +0.017 C ATOM 20 C LIG 1 -3.696 3.207 -0.868 0.00 0.00 +0.098 C ATOM 21 C LIG 1 -2.838 2.835 -2.084 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -2.037 1.556 -1.846 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 -4.444 4.498 -1.117 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -4.210 5.332 -1.975 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -5.461 4.675 -0.251 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -5.855 5.532 -0.517 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 8.154 -0.084 -2.341 0.00 0.00 +0.282 C ATOM 28 O LIG 1 7.215 -0.647 -1.425 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.177 -1.290 0.214 0.00 0.00 +0.080 C BRANCH 29 30 ATOM 30 C LIG 1 -2.420 -1.629 1.686 0.00 0.00 +0.065 C BRANCH 30 31 ATOM 31 C LIG 1 -3.869 -1.803 2.001 0.00 0.00 +0.063 A ATOM 32 N LIG 1 -4.622 -2.674 1.316 0.00 0.00 -0.176 NA ATOM 33 N LIG 1 -5.839 -2.568 1.877 0.00 0.00 -0.274 N ATOM 34 C LIG 1 -6.918 -3.391 1.389 0.00 0.00 +0.172 C ATOM 35 C LIG 1 -5.896 -1.647 2.880 0.00 0.00 +0.108 A ATOM 36 C LIG 1 -4.627 -1.132 2.991 0.00 0.00 +0.044 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 10 29 TORSDOF 7