REMARK Name = BDB048198 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.609 -0.600 0.880 0.00 0.00 +0.121 A ATOM 2 C LIG 1 2.805 -0.772 1.580 0.00 0.00 +0.051 A ATOM 3 C LIG 1 3.929 0.050 1.353 0.00 0.00 -0.024 A ATOM 4 C LIG 1 3.838 1.065 0.376 0.00 0.00 -0.042 A ATOM 5 C LIG 1 2.623 1.234 -0.314 0.00 0.00 +0.007 A ATOM 6 C LIG 1 1.520 0.413 -0.065 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 0.618 -1.480 1.219 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 -0.626 -1.357 0.524 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 -1.566 -2.442 1.042 0.00 0.00 +0.100 C BRANCH 9 12 ATOM 10 C LIG 1 -2.836 -4.637 -1.168 0.00 0.00 +0.088 C ATOM 11 C LIG 1 -3.344 -3.381 -0.591 0.00 0.00 +0.126 A ATOM 12 C LIG 1 -2.857 -2.461 0.312 0.00 0.00 +0.086 A ATOM 13 N LIG 1 -3.780 -1.454 0.484 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 -4.785 -1.794 -0.302 0.00 0.00 +0.228 A ATOM 15 O LIG 1 -4.580 -2.961 -0.992 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 -6.054 -1.107 -0.528 0.00 0.00 +0.037 A ATOM 17 C LIG 1 -7.019 -1.600 -1.416 0.00 0.00 +0.014 A ATOM 18 C LIG 1 -8.228 -0.920 -1.611 0.00 0.00 +0.009 A ATOM 19 C LIG 1 -8.510 0.272 -0.925 0.00 0.00 -0.018 A ATOM 20 C LIG 1 -7.540 0.762 -0.037 0.00 0.00 +0.009 A ATOM 21 C LIG 1 -6.330 0.084 0.157 0.00 0.00 +0.014 A BRANCH 19 22 ATOM 22 C LIG 1 -9.782 0.983 -1.128 0.00 0.00 -0.018 A ATOM 23 C LIG 1 -10.211 1.348 -2.416 0.00 0.00 +0.008 A ATOM 24 C LIG 1 -11.419 2.023 -2.609 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -12.222 2.343 -1.517 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -11.816 1.991 -0.232 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -10.607 1.317 -0.041 0.00 0.00 +0.008 A ENDBRANCH 19 22 ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 28 ATOM 28 C LIG 1 5.159 -0.202 2.191 0.00 0.00 +0.143 C BRANCH 28 29 ATOM 29 N LIG 1 6.230 -0.795 1.433 0.00 0.00 -0.277 N ATOM 30 H LIG 1 6.132 -1.746 1.105 0.00 0.00 +0.152 HD ATOM 31 C LIG 1 7.459 -0.212 1.313 0.00 0.00 +0.407 C ATOM 32 O LIG 1 7.704 0.934 1.681 0.00 0.00 -0.226 OA BRANCH 31 33 ATOM 33 O LIG 1 8.320 -1.080 0.686 0.00 0.00 -0.391 OA BRANCH 33 34 ATOM 34 C LIG 1 9.611 -0.563 0.664 0.00 0.00 +0.244 A ATOM 35 N LIG 1 10.467 -1.052 1.588 0.00 0.00 -0.218 NA ATOM 36 C LIG 1 11.733 -0.583 1.492 0.00 0.00 +0.134 A ATOM 37 C LIG 1 12.128 0.306 0.504 0.00 0.00 +0.130 A ATOM 38 N LIG 1 11.276 0.769 -0.440 0.00 0.00 -0.256 NA ATOM 39 C LIG 1 10.004 0.315 -0.339 0.00 0.00 +0.178 A ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 28 29 ENDBRANCH 3 28 BRANCH 4 40 ATOM 40 C LIG 1 4.983 1.986 0.010 0.00 0.00 +0.046 C BRANCH 40 41 ATOM 41 C LIG 1 5.226 3.097 1.021 0.00 0.00 +0.125 C BRANCH 41 42 ATOM 42 C LIG 1 6.385 3.946 0.578 0.00 0.00 +0.305 C ATOM 43 O LIG 1 6.255 5.004 -0.021 0.00 0.00 -0.251 OA BRANCH 42 44 ATOM 44 O LIG 1 7.595 3.428 0.874 0.00 0.00 -0.481 OA ATOM 45 H LIG 1 7.587 2.556 1.340 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 14