REMARK Name = BDB025178 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.983 -1.142 1.273 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.262 -0.330 0.379 0.00 0.00 -0.234 N ATOM 3 C LIG 1 4.957 0.744 -0.374 0.00 0.00 +0.082 C ATOM 4 C LIG 1 5.906 0.158 -1.437 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.029 1.738 -1.094 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.821 2.055 -0.243 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.091 0.767 0.001 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.682 0.695 -0.035 0.00 0.00 +0.096 A ATOM 9 N LIG 1 -0.220 1.683 -0.326 0.00 0.00 -0.214 NA ATOM 10 C LIG 1 -1.413 1.133 -0.284 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -1.313 -0.185 0.146 0.00 0.00 -0.308 N ATOM 12 C LIG 1 0.030 -0.501 0.234 0.00 0.00 +0.071 A ATOM 13 C LIG 1 0.735 -1.672 0.522 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.134 -1.593 0.556 0.00 0.00 +0.026 A ATOM 15 C LIG 1 2.826 -0.398 0.315 0.00 0.00 +0.045 A ATOM 16 O LIG 1 4.522 -2.033 1.979 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -2.434 -1.058 0.490 0.00 0.00 +0.091 C ATOM 18 C LIG 1 -2.640 -2.173 -0.547 0.00 0.00 +0.040 C ATOM 19 C LIG 1 -3.696 -3.211 -0.117 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -4.508 -2.783 1.109 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -3.628 -2.400 2.298 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -2.362 -1.628 1.915 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -4.664 -3.470 -1.259 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -5.236 -2.583 -1.880 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -4.868 -4.779 -1.519 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -4.375 -5.398 -0.946 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 7.080 -1.581 2.246 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.309 -0.808 1.326 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 N LIG 1 -2.608 1.684 -0.615 0.00 0.00 -0.285 N ATOM 30 H LIG 1 -3.372 1.074 -0.881 0.00 0.00 +0.155 HD BRANCH 29 31 ATOM 31 C LIG 1 -2.868 3.029 -0.962 0.00 0.00 +0.036 A ATOM 32 C LIG 1 -1.974 4.080 -0.734 0.00 0.00 +0.061 A ATOM 33 C LIG 1 -2.308 5.385 -1.092 0.00 0.00 +0.125 A ATOM 34 F LIG 1 -1.434 6.376 -0.870 0.00 0.00 -0.205 F ATOM 35 C LIG 1 -3.537 5.682 -1.667 0.00 0.00 +0.038 A ATOM 36 C LIG 1 -4.447 4.656 -1.891 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -4.116 3.344 -1.536 0.00 0.00 +0.023 A ENDBRANCH 29 31 ENDBRANCH 10 29 TORSDOF 6