REMARK Name = BDB058519 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.218 -0.877 -0.916 0.00 0.00 +0.028 A ATOM 2 C LIG 1 0.288 0.257 -0.290 0.00 0.00 +0.011 A ATOM 3 C LIG 1 1.717 0.291 -0.366 0.00 0.00 +0.038 A ATOM 4 BR LIG 1 2.740 1.681 0.429 0.00 0.00 -0.049 Br ATOM 5 C LIG 1 2.263 -0.777 -1.045 0.00 0.00 +0.019 A ATOM 6 S LIG 1 1.035 -1.841 -1.587 0.00 0.00 -0.090 S ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 -4.312 -2.152 -1.408 0.00 0.00 -0.042 A ATOM 8 C LIG 1 -3.847 -0.951 -1.967 0.00 0.00 +0.005 A ATOM 9 C LIG 1 -2.516 -0.542 -1.812 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -1.606 -1.322 -1.092 0.00 0.00 -0.011 A ATOM 11 C LIG 1 -2.054 -2.519 -0.529 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -3.384 -2.927 -0.686 0.00 0.00 +0.005 A BRANCH 7 14 ATOM 13 C LIG 1 -6.410 -2.780 -0.160 0.00 0.00 +0.015 C ATOM 14 C LIG 1 -5.767 -2.629 -1.556 0.00 0.00 -0.013 C ATOM 15 C LIG 1 -6.662 -1.666 -2.368 0.00 0.00 +0.015 C ATOM 16 C LIG 1 -5.794 -3.994 -2.277 0.00 0.00 +0.015 C ENDBRANCH 7 14 ENDBRANCH 1 10 BRANCH 2 17 ATOM 17 C LIG 1 -0.590 1.228 0.353 0.00 0.00 -0.016 A ATOM 18 C LIG 1 -0.760 2.498 -0.201 0.00 0.00 +0.009 A ATOM 19 C LIG 1 -1.608 3.431 0.409 0.00 0.00 +0.005 A ATOM 20 C LIG 1 -2.308 3.122 1.587 0.00 0.00 -0.042 A ATOM 21 C LIG 1 -2.120 1.835 2.130 0.00 0.00 +0.005 A ATOM 22 C LIG 1 -1.272 0.901 1.525 0.00 0.00 +0.009 A BRANCH 20 23 ATOM 23 C LIG 1 -3.250 4.120 2.281 0.00 0.00 -0.013 C ATOM 24 C LIG 1 -2.770 4.373 3.726 0.00 0.00 +0.015 C ATOM 25 C LIG 1 -3.329 5.495 1.580 0.00 0.00 +0.015 C ATOM 26 C LIG 1 -4.681 3.541 2.315 0.00 0.00 +0.015 C ENDBRANCH 20 23 ENDBRANCH 2 17 BRANCH 5 27 ATOM 27 C LIG 1 3.700 -1.098 -1.338 0.00 0.00 +0.124 C BRANCH 27 28 ATOM 28 N LIG 1 4.280 -1.850 -0.223 0.00 0.00 -0.311 NA ATOM 29 H LIG 1 3.683 -2.658 -0.044 0.00 0.00 +0.122 HD BRANCH 28 30 ATOM 30 C LIG 1 5.638 -2.321 -0.503 0.00 0.00 +0.084 C BRANCH 30 31 ATOM 31 C LIG 1 6.698 -1.210 -0.606 0.00 0.00 +0.005 C ATOM 32 C LIG 1 6.736 -0.313 0.649 0.00 0.00 +0.020 C ATOM 33 C LIG 1 8.139 0.202 0.980 0.00 0.00 +0.081 C ATOM 34 N LIG 1 8.893 0.493 -0.232 0.00 0.00 -0.316 NA ATOM 35 H LIG 1 9.778 0.941 0.001 0.00 0.00 +0.122 HD ATOM 36 C LIG 1 9.143 -0.708 -1.030 0.00 0.00 +0.081 C ATOM 37 C LIG 1 8.087 -1.808 -0.864 0.00 0.00 +0.020 C ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 5 27 TORSDOF 8