REMARK Name = BDB006270 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.917 0.627 -0.142 0.00 0.00 -0.229 N ATOM 2 C LIG 1 -1.069 -0.265 0.553 0.00 0.00 +0.054 A ATOM 3 C LIG 1 0.199 0.253 0.371 0.00 0.00 +0.031 A ATOM 4 C LIG 1 1.639 0.080 0.717 0.00 0.00 +0.146 C ATOM 5 N LIG 1 2.257 1.282 0.070 0.00 0.00 -0.250 N ATOM 6 C LIG 1 1.305 2.044 -0.658 0.00 0.00 +0.272 C ATOM 7 O LIG 1 1.469 3.058 -1.316 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.045 1.374 -0.426 0.00 0.00 +0.154 A ATOM 9 N LIG 1 -1.205 1.587 -0.806 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.626 1.571 0.150 0.00 0.00 +0.104 A ATOM 11 C LIG 1 4.491 0.916 1.232 0.00 0.00 +0.273 A ATOM 12 O LIG 1 3.984 0.254 2.137 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 5.870 1.137 1.160 0.00 0.00 -0.315 N ATOM 14 C LIG 1 6.736 0.521 2.154 0.00 0.00 +0.152 C ATOM 15 C LIG 1 6.428 2.024 0.260 0.00 0.00 +0.108 A ATOM 16 C LIG 1 5.670 2.670 -0.631 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 6.365 3.780 -1.747 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 4.252 2.420 -0.689 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 2.093 -1.227 0.086 0.00 0.00 -0.022 A ATOM 20 C LIG 1 2.601 -2.248 0.911 0.00 0.00 +0.007 A ATOM 21 C LIG 1 3.052 -3.455 0.370 0.00 0.00 +0.020 A ATOM 22 C LIG 1 3.004 -3.657 -1.005 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 3.557 -5.143 -1.671 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 2.515 -2.661 -1.845 0.00 0.00 +0.020 A ATOM 25 C LIG 1 2.067 -1.452 -1.305 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 29 ATOM 26 C LIG 1 -6.020 1.027 0.009 0.00 0.00 +0.218 A ATOM 27 N LIG 1 -5.416 1.227 -1.167 0.00 0.00 -0.178 NA ATOM 28 C LIG 1 -4.072 1.093 -1.210 0.00 0.00 +0.245 A ATOM 29 C LIG 1 -3.322 0.724 -0.116 0.00 0.00 +0.145 A ATOM 30 C LIG 1 -4.033 0.554 1.047 0.00 0.00 +0.147 A ATOM 31 N LIG 1 -5.373 0.682 1.129 0.00 0.00 -0.221 NA BRANCH 26 33 ATOM 32 C LIG 1 -8.145 0.782 -1.042 0.00 0.00 +0.128 C ATOM 33 N LIG 1 -7.394 1.165 0.132 0.00 0.00 -0.316 N ATOM 34 H LIG 1 -7.651 0.691 0.990 0.00 0.00 +0.149 HD ENDBRANCH 26 33 BRANCH 28 35 ATOM 35 O LIG 1 -3.461 1.185 -2.443 0.00 0.00 -0.478 OA ATOM 36 C LIG 1 -4.220 1.928 -3.391 0.00 0.00 +0.279 C ENDBRANCH 28 35 ENDBRANCH 1 29 BRANCH 2 37 ATOM 37 C LIG 1 -1.534 -1.527 1.238 0.00 0.00 +0.032 C ATOM 38 C LIG 1 -1.230 -2.765 0.394 0.00 0.00 +0.014 C ATOM 39 C LIG 1 -0.949 -1.657 2.644 0.00 0.00 +0.014 C ENDBRANCH 2 37 TORSDOF 6