REMARK Name = BDB043787 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.379 -2.544 1.669 0.00 0.00 -0.047 A ATOM 2 C LIG 1 1.836 -3.619 0.902 0.00 0.00 +0.007 A ATOM 3 C LIG 1 3.171 -3.674 0.493 0.00 0.00 +0.046 A ATOM 4 C LIG 1 4.074 -2.666 0.842 0.00 0.00 +0.122 A ATOM 5 C LIG 1 3.620 -1.595 1.607 0.00 0.00 +0.046 A ATOM 6 C LIG 1 2.284 -1.536 2.019 0.00 0.00 +0.007 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -0.068 -2.455 2.086 0.00 0.00 +0.035 C BRANCH 7 8 ATOM 8 C LIG 1 -1.024 -2.151 0.928 0.00 0.00 +0.012 C BRANCH 8 9 ATOM 9 C LIG 1 -0.758 -0.794 0.275 0.00 0.00 +0.077 C BRANCH 9 15 ATOM 10 N LIG 1 -1.685 0.731 -1.456 0.00 0.00 -0.280 N ATOM 11 C LIG 1 -2.787 0.772 -2.276 0.00 0.00 +0.347 A ATOM 12 O LIG 1 -3.124 1.681 -3.018 0.00 0.00 -0.245 OA ATOM 13 N LIG 1 -3.446 -0.437 -2.060 0.00 0.00 -0.209 N ATOM 14 N LIG 1 -2.802 -1.166 -1.087 0.00 0.00 -0.153 NA ATOM 15 C LIG 1 -1.776 -0.427 -0.770 0.00 0.00 +0.134 A BRANCH 10 17 ATOM 16 C LIG 1 -1.225 2.851 -0.300 0.00 0.00 +0.027 C ATOM 17 C LIG 1 -0.742 1.824 -1.312 0.00 0.00 +0.125 C ENDBRANCH 10 17 BRANCH 13 18 ATOM 18 C LIG 1 -4.740 -0.793 -2.587 0.00 0.00 +0.184 C BRANCH 18 19 ATOM 19 C LIG 1 -5.865 -0.341 -1.689 0.00 0.00 -0.026 A ATOM 20 C LIG 1 -6.320 -1.157 -0.650 0.00 0.00 +0.006 A ATOM 21 C LIG 1 -7.352 -0.728 0.191 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -7.958 0.533 0.032 0.00 0.00 -0.042 A ATOM 23 C LIG 1 -7.478 1.348 -1.006 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -6.446 0.921 -1.850 0.00 0.00 +0.006 A BRANCH 22 25 ATOM 25 C LIG 1 -9.089 0.971 0.978 0.00 0.00 -0.013 C ATOM 26 C LIG 1 -8.568 1.001 2.431 0.00 0.00 +0.015 C ATOM 27 C LIG 1 -10.264 -0.026 0.880 0.00 0.00 +0.015 C ATOM 28 C LIG 1 -9.655 2.375 0.667 0.00 0.00 +0.015 C ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 13 18 ENDBRANCH 9 15 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 29 ATOM 29 O LIG 1 5.334 -2.860 0.357 0.00 0.00 -0.477 OA BRANCH 29 30 ATOM 30 C LIG 1 6.443 -2.043 0.748 0.00 0.00 +0.181 C ATOM 31 C LIG 1 6.768 -2.279 2.233 0.00 0.00 +0.065 C ATOM 32 C LIG 1 7.620 -2.595 -0.082 0.00 0.00 +0.065 C BRANCH 30 33 ATOM 33 C LIG 1 6.337 -0.542 0.352 0.00 0.00 +0.275 C ATOM 34 N LIG 1 7.215 0.336 1.015 0.00 0.00 -0.182 N ATOM 35 H LIG 1 7.915 0.017 1.675 0.00 0.00 +0.177 HD ATOM 36 O LIG 1 5.567 -0.141 -0.511 0.00 0.00 -0.270 OA BRANCH 34 37 ATOM 37 S LIG 1 7.157 1.993 0.908 0.00 0.00 +0.074 S ATOM 38 O LIG 1 8.213 2.456 1.786 0.00 0.00 -0.150 OA ATOM 39 O LIG 1 5.793 2.432 1.101 0.00 0.00 -0.150 OA BRANCH 37 40 ATOM 40 C LIG 1 7.663 2.320 -0.758 0.00 0.00 +0.109 A ATOM 41 C LIG 1 6.699 2.510 -1.752 0.00 0.00 +0.029 A ATOM 42 C LIG 1 7.102 2.793 -3.056 0.00 0.00 +0.002 A ATOM 43 C LIG 1 8.460 2.900 -3.360 0.00 0.00 +0.000 A ATOM 44 C LIG 1 9.420 2.728 -2.361 0.00 0.00 +0.002 A ATOM 45 C LIG 1 9.024 2.442 -1.054 0.00 0.00 +0.029 A ENDBRANCH 37 40 ENDBRANCH 34 37 ENDBRANCH 30 33 ENDBRANCH 29 30 ENDBRANCH 4 29 TORSDOF 13