REMARK Name = BDB011425 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.521 -0.907 -0.583 0.00 0.00 +0.057 A ATOM 2 N LIG 1 0.633 -0.414 0.386 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.628 -0.696 -0.051 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -2.026 -0.509 0.420 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.757 -1.227 -0.676 0.00 0.00 -0.237 N ATOM 6 C LIG 1 -1.885 -1.774 -1.645 0.00 0.00 +0.255 C ATOM 7 O LIG 1 -2.121 -2.469 -2.618 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.564 -1.399 -1.218 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.773 -1.536 -1.578 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.121 -1.539 -0.638 0.00 0.00 +0.163 A ATOM 11 N LIG 1 -4.955 -1.877 -1.690 0.00 0.00 -0.250 N ATOM 12 C LIG 1 -4.731 -1.759 -3.114 0.00 0.00 +0.174 C ATOM 13 N LIG 1 -6.222 -2.177 -1.299 0.00 0.00 -0.172 NA ATOM 14 C LIG 1 -6.226 -1.960 0.019 0.00 0.00 +0.097 A ATOM 15 C LIG 1 -7.453 -2.168 0.817 0.00 0.00 +0.070 C ATOM 16 C LIG 1 -4.962 -1.548 0.453 0.00 0.00 +0.186 A ATOM 17 F LIG 1 -4.621 -1.280 1.718 0.00 0.00 -0.200 F ENDBRANCH 5 10 BRANCH 1 19 ATOM 18 C LIG 1 3.706 0.345 -0.718 0.00 0.00 +0.228 A ATOM 19 C LIG 1 2.979 -0.811 -0.509 0.00 0.00 +0.078 A ATOM 20 C LIG 1 3.755 -1.912 -0.236 0.00 0.00 +0.129 A ATOM 21 N LIG 1 5.101 -1.886 -0.145 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 5.723 -0.712 -0.348 0.00 0.00 +0.220 A ATOM 23 N LIG 1 5.051 0.415 -0.630 0.00 0.00 -0.179 NA BRANCH 22 24 ATOM 24 N LIG 1 7.116 -0.668 -0.286 0.00 0.00 -0.306 N ATOM 25 C LIG 1 7.728 -1.775 0.430 0.00 0.00 +0.132 C ATOM 26 C LIG 1 7.673 0.654 -0.057 0.00 0.00 +0.132 C ENDBRANCH 22 24 BRANCH 18 28 ATOM 27 C LIG 1 3.835 2.605 -1.340 0.00 0.00 +0.279 C ATOM 28 O LIG 1 3.001 1.497 -1.019 0.00 0.00 -0.479 OA ENDBRANCH 18 28 ENDBRANCH 1 19 BRANCH 4 29 ATOM 29 C LIG 1 -2.467 0.942 0.515 0.00 0.00 -0.021 A ATOM 30 C LIG 1 -3.084 1.411 1.687 0.00 0.00 +0.007 A ATOM 31 C LIG 1 -3.509 2.739 1.790 0.00 0.00 +0.019 A ATOM 32 C LIG 1 -3.326 3.620 0.721 0.00 0.00 +0.052 A ATOM 33 C LIG 1 -2.720 3.166 -0.453 0.00 0.00 +0.019 A ATOM 34 C LIG 1 -2.297 1.838 -0.556 0.00 0.00 +0.007 A BRANCH 32 35 ATOM 35 C LIG 1 -3.759 4.982 0.828 0.00 0.00 +0.099 C ATOM 36 N LIG 1 -4.105 6.086 0.921 0.00 0.00 -0.191 NA ENDBRANCH 32 35 ENDBRANCH 4 29 BRANCH 2 37 ATOM 37 C LIG 1 1.031 0.198 1.657 0.00 0.00 +0.081 C ATOM 38 C LIG 1 0.823 1.710 1.679 0.00 0.00 +0.030 C ATOM 39 C LIG 1 0.389 -0.476 2.871 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 7