REMARK Name = BDB042950 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.614 -1.723 0.426 0.00 0.00 +0.187 A ATOM 2 C LIG 1 -4.002 -1.576 0.566 0.00 0.00 +0.280 A ATOM 3 N LIG 1 -4.858 -2.227 -0.254 0.00 0.00 -0.106 NA ATOM 4 N LIG 1 -4.351 -2.971 -1.262 0.00 0.00 -0.134 NA ATOM 5 C LIG 1 -3.011 -3.056 -1.381 0.00 0.00 +0.247 A ATOM 6 N LIG 1 -2.108 -2.490 -0.565 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 11 ATOM 7 N LIG 1 2.448 -1.376 0.469 0.00 0.00 -0.298 NA ATOM 8 C LIG 1 1.438 -2.390 0.787 0.00 0.00 +0.094 C ATOM 9 C LIG 1 0.659 -1.274 1.551 0.00 0.00 +0.013 C ATOM 10 C LIG 1 -0.472 -0.627 0.749 0.00 0.00 +0.116 C ATOM 11 N LIG 1 -1.721 -1.145 1.354 0.00 0.00 -0.310 N ATOM 12 C LIG 1 -1.376 -2.110 2.410 0.00 0.00 +0.107 C ATOM 13 C LIG 1 0.015 -1.679 2.866 0.00 0.00 +0.030 C ATOM 14 C LIG 1 2.022 -0.530 1.584 0.00 0.00 +0.094 C BRANCH 7 15 ATOM 15 C LIG 1 3.857 -1.798 0.457 0.00 0.00 +0.059 C BRANCH 15 16 ATOM 16 C LIG 1 4.351 -2.945 1.417 0.00 0.00 -0.000 C ATOM 17 C LIG 1 5.846 -3.257 1.220 0.00 0.00 +0.009 C ATOM 18 C LIG 1 4.148 -2.647 2.907 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 4.176 -2.160 -1.026 0.00 0.00 +0.020 C BRANCH 19 20 ATOM 20 C LIG 1 3.736 -1.143 -2.090 0.00 0.00 +0.017 C BRANCH 20 21 ATOM 21 C LIG 1 4.236 0.300 -1.933 0.00 0.00 +0.084 C BRANCH 21 22 ATOM 22 N LIG 1 5.670 0.453 -2.229 0.00 0.00 -0.303 NA ATOM 23 C LIG 1 6.497 0.404 -1.023 0.00 0.00 +0.105 C BRANCH 22 24 ATOM 24 C LIG 1 5.949 1.685 -3.004 0.00 0.00 +0.112 C BRANCH 24 25 ATOM 25 C LIG 1 5.613 3.040 -2.349 0.00 0.00 +0.174 C BRANCH 25 26 ATOM 26 O LIG 1 6.609 3.394 -1.386 0.00 0.00 -0.382 OA ATOM 27 C LIG 1 6.313 4.635 -0.759 0.00 0.00 +0.194 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 2 28 ATOM 28 O LIG 1 -4.612 -0.854 1.568 0.00 0.00 -0.434 OA BRANCH 28 29 ATOM 29 C LIG 1 -4.205 0.445 1.766 0.00 0.00 +0.143 A ATOM 30 C LIG 1 -4.120 1.431 0.771 0.00 0.00 +0.082 A ATOM 31 C LIG 1 -3.687 2.724 1.088 0.00 0.00 +0.055 A ATOM 32 C LIG 1 -3.386 3.034 2.407 0.00 0.00 +0.124 A ATOM 33 F LIG 1 -2.982 4.272 2.718 0.00 0.00 -0.205 F ATOM 34 C LIG 1 -3.511 2.083 3.415 0.00 0.00 +0.042 A ATOM 35 C LIG 1 -3.927 0.790 3.095 0.00 0.00 +0.050 A BRANCH 30 36 ATOM 36 C LIG 1 -4.454 1.173 -0.637 0.00 0.00 +0.250 C ATOM 37 N LIG 1 -5.795 1.138 -1.030 0.00 0.00 -0.295 N ATOM 38 O LIG 1 -3.505 1.029 -1.406 0.00 0.00 -0.270 OA BRANCH 37 39 ATOM 39 C LIG 1 -6.942 1.419 -0.135 0.00 0.00 +0.070 C ATOM 40 C LIG 1 -7.762 0.161 0.156 0.00 0.00 +0.028 C ATOM 41 C LIG 1 -7.836 2.539 -0.668 0.00 0.00 +0.028 C ENDBRANCH 37 39 BRANCH 37 42 ATOM 42 C LIG 1 -6.054 0.772 -2.426 0.00 0.00 +0.105 C ATOM 43 C LIG 1 -5.837 1.929 -3.391 0.00 0.00 +0.024 C ENDBRANCH 37 42 ENDBRANCH 30 36 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 15