REMARK Name = BDB048161 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.484 -0.525 -0.649 0.00 0.00 +0.051 A ATOM 2 C LIG 1 0.062 0.598 0.027 0.00 0.00 +0.056 A ATOM 3 C LIG 1 1.412 0.633 0.383 0.00 0.00 +0.040 A ATOM 4 C LIG 1 2.251 -0.442 0.058 0.00 0.00 +0.061 A ATOM 5 C LIG 1 1.721 -1.549 -0.617 0.00 0.00 +0.017 A ATOM 6 C LIG 1 0.366 -1.588 -0.965 0.00 0.00 +0.026 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -3.834 -4.281 -1.734 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -3.567 -2.863 -1.507 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -2.664 -2.325 -2.543 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -2.282 -0.843 -2.323 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -1.863 -0.520 -0.940 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -2.702 -1.154 0.105 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -2.974 -2.647 -0.172 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 2 14 ATOM 14 N LIG 1 -0.851 1.646 0.281 0.00 0.00 -0.280 N ATOM 15 H LIG 1 -1.760 1.438 -0.122 0.00 0.00 +0.155 HD ATOM 16 C LIG 1 -0.617 2.865 0.873 0.00 0.00 +0.248 C ATOM 17 O LIG 1 0.460 3.290 1.271 0.00 0.00 -0.270 OA BRANCH 16 18 ATOM 18 C LIG 1 -1.813 3.747 1.010 0.00 0.00 +0.039 A ATOM 19 C LIG 1 -3.105 3.230 1.172 0.00 0.00 +0.048 A ATOM 20 C LIG 1 -4.182 4.120 1.307 0.00 0.00 +0.162 A ATOM 21 C LIG 1 -3.987 5.497 1.302 0.00 0.00 +0.153 A ATOM 22 F LIG 1 -5.002 6.354 1.469 0.00 0.00 -0.203 F ATOM 23 C LIG 1 -2.702 6.010 1.156 0.00 0.00 +0.041 A ATOM 24 C LIG 1 -1.618 5.138 1.013 0.00 0.00 +0.016 A BRANCH 20 25 ATOM 25 N LIG 1 -5.521 3.587 1.466 0.00 0.00 +0.059 N ATOM 26 O LIG 1 -5.638 2.566 2.158 0.00 0.00 -0.126 OA ATOM 27 O LIG 1 -6.445 4.153 0.869 0.00 0.00 -0.126 OA ENDBRANCH 20 25 ENDBRANCH 16 18 ENDBRANCH 2 14 BRANCH 4 28 ATOM 28 C LIG 1 3.686 -0.362 0.458 0.00 0.00 +0.344 C ATOM 29 O LIG 1 4.146 0.539 1.141 0.00 0.00 -0.245 OA BRANCH 28 30 ATOM 30 O LIG 1 4.371 -1.441 -0.072 0.00 0.00 -0.422 OA BRANCH 30 31 ATOM 31 C LIG 1 5.735 -1.508 0.240 0.00 0.00 +0.132 A ATOM 32 C LIG 1 6.641 -1.483 -0.819 0.00 0.00 +0.046 A ATOM 33 C LIG 1 8.004 -1.605 -0.554 0.00 0.00 +0.004 A ATOM 34 C LIG 1 8.448 -1.765 0.761 0.00 0.00 +0.000 A ATOM 35 C LIG 1 7.531 -1.808 1.813 0.00 0.00 +0.004 A ATOM 36 C LIG 1 6.166 -1.687 1.554 0.00 0.00 +0.046 A ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 4 28 TORSDOF 7