REMARK Name = BDB023438 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.288 -1.493 -2.468 0.00 0.00 -0.016 A ATOM 2 C LIG 1 2.596 -0.449 -1.571 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.608 0.004 -0.717 0.00 0.00 +0.045 A ATOM 4 C LIG 1 1.682 1.055 0.305 0.00 0.00 +0.250 C ATOM 5 N LIG 1 0.436 1.140 0.896 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -0.514 0.190 0.329 0.00 0.00 +0.192 C ATOM 7 O LIG 1 2.684 1.693 0.563 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.322 -0.525 -0.709 0.00 0.00 +0.019 A ATOM 9 C LIG 1 -0.011 -1.548 -1.581 0.00 0.00 +0.009 A ATOM 10 C LIG 1 0.974 -2.023 -2.459 0.00 0.00 +0.007 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.724 0.882 -0.320 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -3.043 0.563 0.055 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -4.137 1.206 -0.533 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -3.930 2.177 -1.508 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -5.276 2.975 -2.220 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -2.639 2.506 -1.907 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -1.546 1.862 -1.321 0.00 0.00 +0.010 A ENDBRANCH 6 11 BRANCH 1 19 ATOM 18 C LIG 1 3.105 -3.374 -4.038 0.00 0.00 +0.046 C ATOM 19 C LIG 1 3.367 -1.989 -3.432 0.00 0.00 +0.085 C ATOM 20 C LIG 1 3.579 -0.971 -4.558 0.00 0.00 +0.046 C BRANCH 19 21 ATOM 21 O LIG 1 4.604 -2.102 -2.717 0.00 0.00 -0.385 OA ATOM 22 H LIG 1 4.412 -2.555 -1.879 0.00 0.00 +0.211 HD ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 6 23 ATOM 23 O LIG 1 -0.969 -0.707 1.353 0.00 0.00 -0.347 OA BRANCH 23 24 ATOM 24 C LIG 1 0.015 -1.474 2.043 0.00 0.00 +0.169 C BRANCH 24 25 ATOM 25 C LIG 1 -0.694 -2.308 3.099 0.00 0.00 +0.043 C ATOM 26 C LIG 1 -1.666 -3.323 2.521 0.00 0.00 +0.165 C ATOM 27 O LIG 1 -1.781 -4.376 3.491 0.00 0.00 -0.379 OA ATOM 28 C LIG 1 -0.752 -4.206 4.476 0.00 0.00 +0.160 C ATOM 29 C LIG 1 0.222 -3.191 3.916 0.00 0.00 +0.036 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 6 23 BRANCH 5 30 ATOM 30 C LIG 1 0.121 2.034 1.995 0.00 0.00 +0.146 C BRANCH 30 31 ATOM 31 C LIG 1 -0.450 3.358 1.546 0.00 0.00 -0.030 A ATOM 32 C LIG 1 0.354 4.287 0.868 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -0.180 5.499 0.426 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -1.521 5.790 0.661 0.00 0.00 +0.041 A ATOM 35 CL LIG 1 -2.184 7.277 0.105 0.00 0.00 -0.084 Cl ATOM 36 C LIG 1 -2.331 4.884 1.342 0.00 0.00 +0.020 A ATOM 37 C LIG 1 -1.795 3.673 1.787 0.00 0.00 +0.006 A ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 8