REMARK Name = BDB022494 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.840 -0.253 -1.630 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -1.440 -0.940 -0.459 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -0.084 -1.103 -0.155 0.00 0.00 +0.033 A ATOM 4 C LIG 1 0.911 -0.596 -1.008 0.00 0.00 -0.013 A ATOM 5 C LIG 1 0.507 0.085 -2.168 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -0.848 0.259 -2.471 0.00 0.00 +0.025 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.277 3.058 -3.714 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -5.234 1.656 -3.307 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -5.138 1.514 -1.836 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -3.721 1.197 -1.308 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -3.223 -0.080 -1.881 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -3.675 -0.342 -3.269 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -4.130 0.946 -3.992 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 C LIG 1 2.339 -0.764 -0.688 0.00 0.00 +0.018 A ATOM 15 C LIG 1 3.232 -1.362 -1.590 0.00 0.00 +0.131 A ATOM 16 F LIG 1 2.795 -1.805 -2.780 0.00 0.00 -0.205 F ATOM 17 C LIG 1 4.581 -1.527 -1.284 0.00 0.00 +0.039 A ATOM 18 C LIG 1 5.072 -1.082 -0.058 0.00 0.00 +0.008 A ATOM 19 C LIG 1 4.218 -0.458 0.865 0.00 0.00 -0.033 A ATOM 20 C LIG 1 2.854 -0.320 0.546 0.00 0.00 +0.016 A BRANCH 19 21 ATOM 21 C LIG 1 4.736 0.029 2.206 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 6.023 0.735 2.115 0.00 0.00 -0.294 NA ATOM 23 C LIG 1 5.923 2.041 1.421 0.00 0.00 +0.113 C ATOM 24 C LIG 1 5.950 3.251 2.369 0.00 0.00 +0.175 C ATOM 25 O LIG 1 7.133 3.307 3.179 0.00 0.00 -0.377 OA ATOM 26 C LIG 1 7.678 2.010 3.476 0.00 0.00 +0.175 C ATOM 27 C LIG 1 6.618 0.898 3.458 0.00 0.00 +0.113 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 4 14 BRANCH 2 28 ATOM 28 N LIG 1 -2.481 -1.458 0.334 0.00 0.00 -0.279 N ATOM 29 H LIG 1 -3.413 -1.280 -0.047 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -2.410 -2.147 1.516 0.00 0.00 +0.268 C ATOM 31 O LIG 1 -1.424 -2.443 2.173 0.00 0.00 -0.268 OA BRANCH 30 32 ATOM 32 C LIG 1 -3.791 -2.573 2.019 0.00 0.00 +0.146 A ATOM 33 N LIG 1 -4.832 -1.891 1.633 0.00 0.00 -0.166 NA ATOM 34 N LIG 1 -6.045 -2.323 2.103 0.00 0.00 -0.243 N ATOM 35 H LIG 1 -6.867 -1.812 1.792 0.00 0.00 +0.192 HD ATOM 36 C LIG 1 -6.253 -3.417 2.905 0.00 0.00 +0.265 A ATOM 37 O LIG 1 -7.365 -3.783 3.266 0.00 0.00 -0.266 OA ATOM 38 C LIG 1 -5.041 -4.148 3.326 0.00 0.00 +0.074 A ATOM 39 C LIG 1 -3.837 -3.755 2.906 0.00 0.00 +0.040 A ENDBRANCH 30 32 ENDBRANCH 2 28 TORSDOF 6