REMARK Name = BDB011441 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.140 0.502 0.761 0.00 0.00 +0.203 C ATOM 2 C LIG 1 -1.570 -0.543 -0.295 0.00 0.00 +0.137 C ATOM 3 C LIG 1 -2.993 -1.088 -0.081 0.00 0.00 +0.050 C ATOM 4 C LIG 1 -3.364 -1.729 -1.419 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -2.542 -0.993 -2.478 0.00 0.00 +0.004 C ATOM 6 C LIG 1 -1.699 0.036 -1.720 0.00 0.00 +0.050 C ATOM 7 O LIG 1 -0.671 -1.670 -0.424 0.00 0.00 -0.481 OA ATOM 8 C LIG 1 -0.077 -2.080 0.736 0.00 0.00 +0.143 A ATOM 9 C LIG 1 0.948 -1.336 1.337 0.00 0.00 +0.079 A ATOM 10 C LIG 1 1.582 -1.874 2.463 0.00 0.00 +0.027 A ATOM 11 C LIG 1 1.211 -3.126 2.965 0.00 0.00 +0.002 A ATOM 12 C LIG 1 0.211 -3.863 2.337 0.00 0.00 +0.004 A ATOM 13 N LIG 1 1.307 -0.047 0.837 0.00 0.00 -0.262 N ATOM 14 C LIG 1 -0.426 -3.344 1.213 0.00 0.00 +0.047 A ATOM 15 C LIG 1 0.331 0.900 0.529 0.00 0.00 +0.244 C ATOM 16 O LIG 1 0.595 2.041 0.128 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 18 ATOM 17 C LIG 1 -2.976 1.970 1.597 0.00 0.00 +0.230 C ATOM 18 N LIG 1 -1.931 1.740 0.736 0.00 0.00 -0.299 N ATOM 19 H LIG 1 -1.521 2.518 0.227 0.00 0.00 +0.150 HD ATOM 20 O LIG 1 -3.357 1.136 2.416 0.00 0.00 -0.274 OA BRANCH 17 21 ATOM 21 C LIG 1 -3.616 3.373 1.469 0.00 0.00 +0.137 C ATOM 22 C LIG 1 -2.910 4.303 2.449 0.00 0.00 +0.034 C BRANCH 21 24 ATOM 23 C LIG 1 -5.789 4.490 1.728 0.00 0.00 +0.101 C ATOM 24 N LIG 1 -5.068 3.232 1.679 0.00 0.00 -0.309 NA ATOM 25 H LIG 1 -5.220 2.695 2.540 0.00 0.00 +0.122 HD ENDBRANCH 21 24 ENDBRANCH 17 21 ENDBRANCH 1 18 BRANCH 13 26 ATOM 26 C LIG 1 2.733 0.295 0.684 0.00 0.00 +0.153 C BRANCH 26 27 ATOM 27 C LIG 1 3.412 -0.425 -0.484 0.00 0.00 +0.020 A ATOM 28 C LIG 1 3.331 0.076 -1.829 0.00 0.00 -0.010 A ATOM 29 C LIG 1 3.924 -0.674 -2.880 0.00 0.00 -0.016 A ATOM 30 C LIG 1 3.876 -0.218 -4.210 0.00 0.00 +0.023 A ATOM 31 C LIG 1 3.255 0.985 -4.525 0.00 0.00 +0.018 A ATOM 32 C LIG 1 2.675 1.748 -3.525 0.00 0.00 +0.016 A ATOM 33 BR LIG 1 3.219 1.593 -6.318 0.00 0.00 -0.050 Br ATOM 34 C LIG 1 4.580 -1.875 -2.596 0.00 0.00 +0.012 A ATOM 35 C LIG 1 4.686 -2.345 -1.288 0.00 0.00 +0.046 A ATOM 36 C LIG 1 2.716 1.296 -2.201 0.00 0.00 +0.010 A ATOM 37 C LIG 1 4.123 -1.627 -0.232 0.00 0.00 +0.125 A BRANCH 37 38 ATOM 38 O LIG 1 4.261 -1.999 1.083 0.00 0.00 -0.495 OA ATOM 39 C LIG 1 4.691 -3.331 1.346 0.00 0.00 +0.277 C ENDBRANCH 37 38 ENDBRANCH 26 27 ENDBRANCH 13 26 TORSDOF 6