REMARK Name = BDB056140 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.350 0.652 -0.264 0.00 0.00 +0.080 C ATOM 2 C LIG 1 -1.672 -0.785 -0.826 0.00 0.00 +0.109 C ATOM 3 C LIG 1 -0.395 -1.518 -0.308 0.00 0.00 +0.074 C ATOM 4 C LIG 1 0.730 -0.489 -0.548 0.00 0.00 +0.150 C ATOM 5 N LIG 1 0.105 0.866 -0.473 0.00 0.00 -0.300 NA ATOM 6 H LIG 1 0.474 1.366 0.341 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -2.962 -1.433 -0.283 0.00 0.00 +0.010 A ATOM 8 C LIG 1 -3.500 -2.577 -0.907 0.00 0.00 +0.130 A ATOM 9 F LIG 1 -2.896 -3.106 -1.980 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -4.651 -3.213 -0.449 0.00 0.00 +0.058 A ATOM 11 C LIG 1 -5.302 -2.716 0.668 0.00 0.00 +0.044 A ATOM 12 CL LIG 1 -6.725 -3.485 1.249 0.00 0.00 -0.083 Cl ATOM 13 C LIG 1 -4.803 -1.595 1.323 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -3.643 -0.962 0.855 0.00 0.00 +0.009 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 -0.114 -2.919 -0.827 0.00 0.00 -0.004 A ATOM 16 C LIG 1 -0.444 -4.022 -0.020 0.00 0.00 +0.145 A ATOM 17 F LIG 1 -1.012 -3.805 1.178 0.00 0.00 -0.204 F ATOM 18 C LIG 1 -0.217 -5.331 -0.446 0.00 0.00 +0.076 A ATOM 19 CL LIG 1 -0.642 -6.666 0.555 0.00 0.00 -0.081 Cl ATOM 20 C LIG 1 0.349 -5.566 -1.696 0.00 0.00 +0.023 A ATOM 21 C LIG 1 0.677 -4.487 -2.515 0.00 0.00 +0.002 A ATOM 22 C LIG 1 0.447 -3.175 -2.087 0.00 0.00 +0.007 A ENDBRANCH 3 15 BRANCH 4 23 ATOM 23 C LIG 1 1.892 -0.580 0.463 0.00 0.00 +0.235 C ATOM 24 N LIG 1 2.820 0.430 0.244 0.00 0.00 -0.284 N ATOM 25 H LIG 1 2.601 1.067 -0.517 0.00 0.00 +0.155 HD ATOM 26 O LIG 1 1.942 -1.444 1.329 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 4.009 0.681 0.956 0.00 0.00 +0.034 A ATOM 28 C LIG 1 4.774 1.783 0.551 0.00 0.00 +0.038 A ATOM 29 C LIG 1 5.970 2.102 1.209 0.00 0.00 +0.061 A ATOM 30 C LIG 1 6.406 1.314 2.278 0.00 0.00 +0.015 A ATOM 31 C LIG 1 5.649 0.217 2.684 0.00 0.00 +0.003 A ATOM 32 C LIG 1 4.457 -0.098 2.025 0.00 0.00 +0.023 A BRANCH 29 33 ATOM 33 C LIG 1 6.803 3.261 0.806 0.00 0.00 +0.337 C ATOM 34 O LIG 1 7.850 3.602 1.323 0.00 0.00 -0.245 OA BRANCH 33 35 ATOM 35 O LIG 1 6.281 3.943 -0.229 0.00 0.00 -0.477 OA ATOM 36 H LIG 1 6.928 4.664 -0.382 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 29 33 ENDBRANCH 24 27 ENDBRANCH 4 23 BRANCH 2 37 ATOM 37 C LIG 1 -1.688 -0.704 -2.317 0.00 0.00 +0.076 C ATOM 38 N LIG 1 -1.675 -0.621 -3.476 0.00 0.00 -0.196 NA ENDBRANCH 2 37 BRANCH 1 39 ATOM 39 C LIG 1 -2.201 1.794 -0.866 0.00 0.00 +0.026 C BRANCH 39 41 ATOM 40 C LIG 1 -0.862 3.844 -0.064 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -2.238 3.164 -0.123 0.00 0.00 -0.036 C ATOM 42 C LIG 1 -2.789 3.011 1.304 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -3.192 4.092 -0.908 0.00 0.00 +0.010 C ENDBRANCH 39 41 ENDBRANCH 1 39 TORSDOF 9