REMARK Name = BDB035699 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.497 -0.938 0.169 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.600 -1.740 0.500 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.666 -2.824 1.051 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.803 -1.029 0.049 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.126 -1.417 0.158 0.00 0.00 +0.018 A ATOM 6 C LIG 1 4.106 -0.556 -0.352 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.716 0.669 -0.947 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.365 1.050 -1.050 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.416 0.169 -0.538 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.073 0.289 -0.496 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -4.261 -0.568 0.237 0.00 0.00 -0.032 A ATOM 12 C LIG 1 -2.877 -0.335 0.028 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -1.866 -1.232 0.420 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -2.264 -2.409 1.054 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -3.613 -2.678 1.284 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -4.593 -1.772 0.880 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 -5.353 0.508 -0.264 0.00 0.00 +0.062 C ATOM 18 C LIG 1 -5.328 1.891 0.483 0.00 0.00 +0.051 C ATOM 19 C LIG 1 -6.458 1.359 1.394 0.00 0.00 +0.130 C ATOM 20 C LIG 1 -6.835 0.412 0.231 0.00 0.00 +0.051 C BRANCH 17 23 ATOM 21 C LIG 1 -5.939 -1.661 -2.608 0.00 0.00 +0.176 C ATOM 22 N LIG 1 -5.523 -0.298 -2.771 0.00 0.00 -0.231 N ATOM 23 C LIG 1 -5.262 0.655 -1.829 0.00 0.00 +0.162 A ATOM 24 N LIG 1 -4.852 1.741 -2.451 0.00 0.00 -0.112 NA ATOM 25 N LIG 1 -4.881 1.444 -3.792 0.00 0.00 -0.023 NA ATOM 26 N LIG 1 -5.284 0.198 -3.994 0.00 0.00 -0.044 NA ENDBRANCH 17 23 BRANCH 19 27 ATOM 27 O LIG 1 -7.447 2.331 1.778 0.00 0.00 -0.288 OA BRANCH 27 28 ATOM 28 C LIG 1 -8.464 1.845 2.628 0.00 0.00 +0.525 C ATOM 29 F LIG 1 -7.928 1.418 3.787 0.00 0.00 -0.144 F ATOM 30 F LIG 1 -9.107 0.819 2.035 0.00 0.00 -0.144 F ATOM 31 F LIG 1 -9.345 2.829 2.883 0.00 0.00 -0.144 F ENDBRANCH 27 28 ENDBRANCH 19 27 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 32 ATOM 32 C LIG 1 1.954 2.354 -1.678 0.00 0.00 +0.418 C ATOM 33 F LIG 1 2.996 3.102 -2.132 0.00 0.00 -0.166 F ATOM 34 F LIG 1 1.128 2.171 -2.744 0.00 0.00 -0.166 F ATOM 35 F LIG 1 1.268 3.147 -0.810 0.00 0.00 -0.166 F ENDBRANCH 8 32 BRANCH 6 36 ATOM 36 C LIG 1 5.573 -0.914 -0.253 0.00 0.00 +0.116 C BRANCH 36 37 ATOM 37 N LIG 1 6.237 -0.046 0.718 0.00 0.00 -0.307 NA ATOM 38 H LIG 1 5.811 -0.193 1.633 0.00 0.00 +0.123 HD BRANCH 37 39 ATOM 39 C LIG 1 7.698 -0.207 0.711 0.00 0.00 +0.017 C ATOM 40 C LIG 1 8.296 0.481 -0.548 0.00 0.00 +0.022 C ATOM 41 C LIG 1 9.302 1.183 0.389 0.00 0.00 +0.004 C ATOM 42 C LIG 1 8.282 0.983 1.530 0.00 0.00 +0.022 C ATOM 43 C LIG 1 8.197 -1.583 1.112 0.00 0.00 +0.027 C ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 6 36 TORSDOF 9