REMARK Name = BDB028914 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.345 -2.150 -0.554 0.00 0.00 -0.337 N ATOM 2 C LIG 1 -1.783 -1.221 -1.457 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -2.822 -0.500 -0.897 0.00 0.00 +0.072 A ATOM 4 C LIG 1 -3.463 0.557 -1.685 0.00 0.00 +0.261 A ATOM 5 N LIG 1 -2.932 0.707 -2.993 0.00 0.00 -0.318 N ATOM 6 C LIG 1 -1.870 -0.063 -3.477 0.00 0.00 +0.091 A ATOM 7 C LIG 1 -3.499 1.716 -3.874 0.00 0.00 +0.152 C ATOM 8 O LIG 1 -4.374 1.255 -1.241 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.035 -1.023 0.414 0.00 0.00 +0.013 A ATOM 10 C LIG 1 -1.268 -1.024 -2.756 0.00 0.00 +0.044 A ATOM 11 C LIG 1 -2.114 -2.047 0.588 0.00 0.00 +0.096 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -3.998 -0.646 1.439 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -4.257 0.706 1.689 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -5.241 1.094 2.610 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -5.909 0.119 3.364 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -5.631 -1.234 3.137 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -6.441 -2.482 4.017 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -4.691 -1.615 2.172 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -5.588 2.528 2.773 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -6.168 2.922 3.780 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -5.304 3.378 1.739 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -5.697 4.308 1.806 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -5.136 3.028 0.801 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -6.842 0.456 4.316 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -6.849 1.434 4.419 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 -0.269 -3.114 -0.723 0.00 0.00 +0.217 C BRANCH 26 29 ATOM 27 N LIG 1 1.527 -2.270 0.677 0.00 0.00 -0.283 N ATOM 28 H LIG 1 0.948 -2.646 1.426 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 1.092 -2.448 -0.627 0.00 0.00 +0.237 C ATOM 30 O LIG 1 1.709 -2.130 -1.642 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 4.777 -0.395 0.735 0.00 0.00 +0.123 A ATOM 32 N LIG 1 5.064 -0.468 2.057 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 4.215 -1.112 2.894 0.00 0.00 +0.134 A ATOM 34 C LIG 1 3.047 -1.715 2.474 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 2.030 -2.507 3.617 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 2.731 -1.659 1.119 0.00 0.00 +0.057 A ATOM 37 C LIG 1 3.608 -0.983 0.259 0.00 0.00 +0.068 A BRANCH 31 40 ATOM 38 C LIG 1 5.611 -0.984 -2.254 0.00 0.00 +0.030 C ATOM 39 C LIG 1 5.688 0.361 -1.542 0.00 0.00 +0.097 C ATOM 40 N LIG 1 5.692 0.289 -0.058 0.00 0.00 -0.308 N ATOM 41 C LIG 1 6.010 1.630 0.501 0.00 0.00 +0.135 C ATOM 42 C LIG 1 4.977 2.655 -0.013 0.00 0.00 +0.179 C ATOM 43 O LIG 1 4.946 2.708 -1.455 0.00 0.00 -0.376 OA ATOM 44 C LIG 1 4.666 1.413 -2.027 0.00 0.00 +0.182 C ENDBRANCH 31 40 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7