REMARK Name = BDB006222 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.501 -0.414 -1.218 0.00 0.00 -0.232 N ATOM 2 C LIG 1 2.664 -0.109 -0.122 0.00 0.00 +0.054 A ATOM 3 C LIG 1 1.419 0.071 -0.696 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -0.001 0.361 -0.396 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -0.610 0.440 -1.765 0.00 0.00 -0.253 N ATOM 6 C LIG 1 0.376 0.262 -2.783 0.00 0.00 +0.272 C ATOM 7 O LIG 1 0.252 0.274 -3.996 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 1.610 0.030 -2.064 0.00 0.00 +0.154 A ATOM 9 N LIG 1 2.875 -0.142 -2.413 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -1.982 0.626 -1.969 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -2.870 0.630 -0.953 0.00 0.00 +0.112 A ATOM 12 N LIG 1 -4.233 0.808 -1.137 0.00 0.00 -0.311 N ATOM 13 C LIG 1 -4.807 0.962 -2.401 0.00 0.00 +0.270 A ATOM 14 O LIG 1 -6.018 1.064 -2.582 0.00 0.00 -0.266 OA ATOM 15 C LIG 1 -3.833 0.989 -3.534 0.00 0.00 +0.107 A ATOM 16 CL LIG 1 -4.444 1.235 -5.126 0.00 0.00 -0.078 Cl ATOM 17 C LIG 1 -2.521 0.831 -3.306 0.00 0.00 +0.050 A BRANCH 12 18 ATOM 18 C LIG 1 -5.125 0.772 0.028 0.00 0.00 +0.140 C BRANCH 18 19 ATOM 19 C LIG 1 -5.751 -0.623 0.233 0.00 0.00 +0.105 C BRANCH 19 20 ATOM 20 N LIG 1 -6.475 -0.767 1.513 0.00 0.00 -0.307 NA ATOM 21 C LIG 1 -7.681 0.068 1.544 0.00 0.00 +0.104 C ATOM 22 C LIG 1 -6.851 -2.170 1.714 0.00 0.00 +0.104 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 5 10 BRANCH 4 23 ATOM 23 C LIG 1 -0.032 1.667 0.378 0.00 0.00 -0.022 A ATOM 24 C LIG 1 -0.358 1.649 1.747 0.00 0.00 +0.007 A ATOM 25 C LIG 1 -0.401 2.833 2.488 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -0.117 4.048 1.871 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 -0.168 5.503 2.786 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 0.208 4.091 0.519 0.00 0.00 +0.020 A ATOM 29 C LIG 1 0.250 2.908 -0.225 0.00 0.00 +0.007 A ENDBRANCH 4 23 BRANCH 1 31 ATOM 30 C LIG 1 5.256 -2.005 -0.515 0.00 0.00 +0.145 A ATOM 31 C LIG 1 4.830 -0.905 -1.276 0.00 0.00 +0.107 A ATOM 32 C LIG 1 5.703 -0.308 -2.204 0.00 0.00 +0.031 A ATOM 33 C LIG 1 7.023 -0.739 -2.306 0.00 0.00 +0.002 A ATOM 34 C LIG 1 7.471 -1.781 -1.502 0.00 0.00 +0.004 A ATOM 35 C LIG 1 6.592 -2.415 -0.618 0.00 0.00 +0.048 A BRANCH 30 37 ATOM 36 C LIG 1 4.659 -3.942 0.741 0.00 0.00 +0.277 C ATOM 37 O LIG 1 4.320 -2.652 0.242 0.00 0.00 -0.493 OA ENDBRANCH 30 37 ENDBRANCH 1 31 BRANCH 2 38 ATOM 38 C LIG 1 3.047 0.137 1.320 0.00 0.00 +0.032 C ATOM 39 C LIG 1 2.525 -0.945 2.266 0.00 0.00 +0.014 C ATOM 40 C LIG 1 4.508 0.477 1.595 0.00 0.00 +0.014 C ENDBRANCH 2 38 TORSDOF 8