REMARK Name = BDB047730 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.573 -0.916 1.018 0.00 0.00 -0.297 N ATOM 2 H LIG 1 0.588 -0.221 1.765 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 1.590 -0.745 0.096 0.00 0.00 +0.285 C ATOM 4 O LIG 1 1.580 -1.192 -1.041 0.00 0.00 -0.267 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 2.767 0.091 0.630 0.00 0.00 +0.250 C ATOM 6 O LIG 1 2.503 0.863 1.554 0.00 0.00 -0.282 OA BRANCH 5 7 ATOM 7 C LIG 1 4.117 -0.077 0.095 0.00 0.00 +0.060 A ATOM 8 C LIG 1 4.744 -1.297 -0.340 0.00 0.00 +0.011 A ATOM 9 C LIG 1 6.033 -0.975 -0.764 0.00 0.00 +0.048 A ATOM 10 C LIG 1 6.940 -1.926 -1.249 0.00 0.00 +0.026 A ATOM 11 C LIG 1 6.521 -3.257 -1.300 0.00 0.00 +0.002 A ATOM 12 C LIG 1 5.245 -3.618 -0.879 0.00 0.00 +0.001 A ATOM 13 N LIG 1 6.185 0.378 -0.603 0.00 0.00 -0.354 N ATOM 14 H LIG 1 7.026 0.891 -0.824 0.00 0.00 +0.166 HD ATOM 15 C LIG 1 4.352 -2.653 -0.396 0.00 0.00 +0.011 A ATOM 16 C LIG 1 5.048 0.946 -0.076 0.00 0.00 +0.059 A BRANCH 16 17 ATOM 17 C LIG 1 4.979 2.384 0.165 0.00 0.00 -0.001 A ATOM 18 C LIG 1 4.841 2.886 1.463 0.00 0.00 +0.010 A ATOM 19 C LIG 1 4.801 4.264 1.688 0.00 0.00 +0.001 A ATOM 20 C LIG 1 4.901 5.150 0.616 0.00 0.00 +0.000 A ATOM 21 C LIG 1 5.040 4.660 -0.681 0.00 0.00 +0.001 A ATOM 22 C LIG 1 5.080 3.282 -0.906 0.00 0.00 +0.010 A ENDBRANCH 16 17 ENDBRANCH 5 7 ENDBRANCH 3 5 BRANCH 1 23 ATOM 23 C LIG 1 -0.732 -1.416 0.604 0.00 0.00 +0.162 C BRANCH 23 26 ATOM 24 N LIG 1 -2.745 -0.522 -0.502 0.00 0.00 -0.301 N ATOM 25 H LIG 1 -3.019 -1.497 -0.532 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -1.645 -0.213 0.274 0.00 0.00 +0.234 C ATOM 27 O LIG 1 -1.431 0.918 0.705 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 -3.833 0.453 -0.672 0.00 0.00 +0.185 C BRANCH 28 29 ATOM 29 C LIG 1 -4.500 0.297 -2.060 0.00 0.00 +0.017 C ATOM 30 C LIG 1 -5.165 -1.066 -2.284 0.00 0.00 +0.010 C BRANCH 29 32 ATOM 31 C LIG 1 -6.889 1.347 -2.002 0.00 0.00 +0.004 C ATOM 32 C LIG 1 -5.431 1.478 -2.419 0.00 0.00 +0.002 C ENDBRANCH 29 32 ENDBRANCH 28 29 BRANCH 28 33 ATOM 33 C LIG 1 -4.789 0.254 0.510 0.00 0.00 +0.328 C ATOM 34 O LIG 1 -5.062 -0.840 0.995 0.00 0.00 -0.249 OA BRANCH 33 35 ATOM 35 O LIG 1 -5.279 1.448 0.945 0.00 0.00 -0.467 OA ATOM 36 C LIG 1 -6.137 1.346 2.082 0.00 0.00 +0.280 C ENDBRANCH 33 35 ENDBRANCH 28 33 ENDBRANCH 24 28 ENDBRANCH 23 26 BRANCH 23 37 ATOM 37 C LIG 1 -1.376 -2.330 1.671 0.00 0.00 +0.012 C ATOM 38 C LIG 1 -0.568 -3.621 1.843 0.00 0.00 +0.009 C ATOM 39 C LIG 1 -1.557 -1.645 3.030 0.00 0.00 +0.009 C ENDBRANCH 23 37 ENDBRANCH 1 23 TORSDOF 11