REMARK Name = BDB055420 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.663 -1.636 -0.512 0.00 0.00 -0.203 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.273 -0.401 -0.081 0.00 0.00 +0.055 A ATOM 3 C LIG 1 2.219 -0.410 0.967 0.00 0.00 -0.020 A ATOM 4 C LIG 1 2.650 -1.703 1.620 0.00 0.00 +0.046 C ATOM 5 C LIG 1 2.758 0.821 1.419 0.00 0.00 -0.013 A ATOM 6 C LIG 1 2.353 2.018 0.802 0.00 0.00 +0.009 A ATOM 7 C LIG 1 1.427 2.015 -0.236 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.887 0.809 -0.673 0.00 0.00 +0.025 A BRANCH 5 9 ATOM 9 C LIG 1 3.728 0.896 2.521 0.00 0.00 -0.018 A ATOM 10 C LIG 1 3.296 0.939 3.854 0.00 0.00 +0.009 A ATOM 11 C LIG 1 4.218 1.018 4.903 0.00 0.00 +0.004 A ATOM 12 C LIG 1 5.592 1.047 4.638 0.00 0.00 -0.050 A ATOM 13 C LIG 1 6.586 1.162 5.755 0.00 0.00 +0.044 C ATOM 14 C LIG 1 6.028 1.019 3.308 0.00 0.00 +0.004 A ATOM 15 C LIG 1 5.105 0.941 2.262 0.00 0.00 +0.009 A ENDBRANCH 5 9 ENDBRANCH 1 2 BRANCH 1 16 ATOM 16 S LIG 1 -0.765 -2.107 0.314 0.00 0.00 +0.075 S ATOM 17 O LIG 1 -1.156 -3.414 -0.184 0.00 0.00 -0.150 OA ATOM 18 O LIG 1 -0.582 -1.920 1.738 0.00 0.00 -0.150 OA BRANCH 16 19 ATOM 19 C LIG 1 -2.006 -0.943 -0.282 0.00 0.00 +0.112 A ATOM 20 C LIG 1 -2.430 0.203 0.438 0.00 0.00 -0.017 A ATOM 21 C LIG 1 -1.867 0.535 1.799 0.00 0.00 +0.046 C ATOM 22 C LIG 1 -3.438 1.031 -0.138 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -3.924 2.272 0.573 0.00 0.00 +0.048 C ATOM 24 C LIG 1 -4.004 0.675 -1.378 0.00 0.00 +0.125 A ATOM 25 C LIG 1 -3.567 -0.448 -2.075 0.00 0.00 +0.048 A ATOM 26 C LIG 1 -2.586 -1.261 -1.522 0.00 0.00 +0.032 A BRANCH 24 27 ATOM 27 O LIG 1 -4.966 1.478 -1.935 0.00 0.00 -0.478 OA BRANCH 27 28 ATOM 28 C LIG 1 -6.253 0.841 -1.983 0.00 0.00 +0.278 C ATOM 29 C LIG 1 -7.276 1.862 -1.499 0.00 0.00 +0.064 C BRANCH 28 30 ATOM 30 C LIG 1 -6.606 0.404 -3.403 0.00 0.00 +0.346 C ATOM 31 O LIG 1 -5.960 0.586 -4.422 0.00 0.00 -0.247 OA BRANCH 30 32 ATOM 32 O LIG 1 -7.765 -0.287 -3.462 0.00 0.00 -0.478 OA ATOM 33 H LIG 1 -7.856 -0.514 -4.413 0.00 0.00 +0.295 HD ENDBRANCH 30 32 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 16 19 ENDBRANCH 1 16 BRANCH 1 34 ATOM 34 C LIG 1 0.768 -1.983 -1.954 0.00 0.00 +0.131 C BRANCH 34 35 ATOM 35 C LIG 1 2.209 -2.387 -2.284 0.00 0.00 +0.020 C BRANCH 35 37 ATOM 36 C LIG 1 2.226 -1.708 -4.740 0.00 0.00 +0.004 C ATOM 37 C LIG 1 2.389 -2.838 -3.736 0.00 0.00 -0.002 C ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 11