REMARK Name = BDB030646 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.814 -0.376 -0.517 0.00 0.00 +0.069 A ATOM 2 C LIG 1 -0.295 0.472 -0.356 0.00 0.00 +0.053 A ATOM 3 C LIG 1 -1.585 -0.062 -0.321 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.786 -1.458 -0.442 0.00 0.00 +0.051 A ATOM 5 C LIG 1 -0.673 -2.292 -0.603 0.00 0.00 +0.027 A ATOM 6 C LIG 1 0.619 -1.758 -0.641 0.00 0.00 +0.030 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -3.109 -1.960 -0.380 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -3.373 -2.668 0.896 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -4.743 -3.381 0.838 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -4.877 -4.379 -0.248 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -4.833 -5.747 0.261 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.858 -4.180 -1.302 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -3.550 -2.694 -1.592 0.00 0.00 +0.120 C ENDBRANCH 4 7 BRANCH 1 17 ATOM 14 C LIG 1 4.280 0.527 -0.669 0.00 0.00 +0.189 A ATOM 15 N LIG 1 3.651 1.730 -0.499 0.00 0.00 -0.122 NA ATOM 16 N LIG 1 2.345 1.510 -0.437 0.00 0.00 -0.060 NA ATOM 17 N LIG 1 2.121 0.178 -0.554 0.00 0.00 -0.219 N ATOM 18 C LIG 1 3.325 -0.469 -0.711 0.00 0.00 +0.151 A BRANCH 14 19 ATOM 19 C LIG 1 5.716 0.364 -0.791 0.00 0.00 +0.362 C ATOM 20 O LIG 1 6.253 -0.715 -1.022 0.00 0.00 -0.243 OA BRANCH 19 21 ATOM 21 O LIG 1 6.395 1.538 -0.642 0.00 0.00 -0.446 OA BRANCH 21 22 ATOM 22 C LIG 1 7.822 1.413 -0.677 0.00 0.00 +0.281 C ATOM 23 C LIG 1 8.390 2.825 -0.748 0.00 0.00 +0.064 C BRANCH 22 24 ATOM 24 C LIG 1 8.371 0.700 0.563 0.00 0.00 +0.348 C ATOM 25 O LIG 1 7.710 0.405 1.551 0.00 0.00 -0.247 OA BRANCH 24 26 ATOM 26 O LIG 1 9.703 0.445 0.405 0.00 0.00 -0.462 OA BRANCH 26 28 ATOM 27 C LIG 1 10.812 0.768 2.533 0.00 0.00 +0.048 C ATOM 28 C LIG 1 10.341 -0.235 1.496 0.00 0.00 +0.229 C ENDBRANCH 26 28 ENDBRANCH 24 26 ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 14 19 ENDBRANCH 1 17 BRANCH 3 29 ATOM 29 N LIG 1 -2.762 0.705 -0.183 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -3.596 0.120 -0.191 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -2.892 2.065 -0.043 0.00 0.00 +0.250 C ATOM 32 O LIG 1 -1.986 2.890 -0.010 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -4.291 2.570 -0.016 0.00 0.00 +0.057 A ATOM 34 C LIG 1 -5.314 2.032 0.785 0.00 0.00 +0.059 A ATOM 35 CL LIG 1 -5.001 0.731 1.891 0.00 0.00 -0.082 Cl ATOM 36 C LIG 1 -6.610 2.582 0.735 0.00 0.00 +0.006 A ATOM 37 C LIG 1 -7.737 2.064 1.585 0.00 0.00 +0.048 C ATOM 38 C LIG 1 -6.840 3.670 -0.118 0.00 0.00 +0.148 A ATOM 39 F LIG 1 -8.065 4.221 -0.165 0.00 0.00 -0.203 F ATOM 40 C LIG 1 -5.840 4.204 -0.943 0.00 0.00 +0.061 A ATOM 41 C LIG 1 -4.556 3.674 -0.847 0.00 0.00 +0.040 A BRANCH 40 42 ATOM 42 N LIG 1 -6.066 5.374 -1.681 0.00 0.00 -0.356 N ATOM 43 H LIG 1 -7.049 5.536 -1.891 0.00 0.00 +0.142 HD ATOM 44 H LIG 1 -5.457 5.504 -2.483 0.00 0.00 +0.142 HD ENDBRANCH 40 42 ENDBRANCH 31 33 ENDBRANCH 3 29 TORSDOF 11