REMARK Name = BDB021468 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.388 0.609 -3.283 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 0.419 0.695 -2.052 0.00 0.00 +0.250 C ATOM 3 N LIG 1 -0.742 0.986 -1.349 0.00 0.00 -0.292 N ATOM 4 C LIG 1 -0.822 1.035 0.102 0.00 0.00 +0.149 C ATOM 5 C LIG 1 -0.250 -0.232 0.704 0.00 0.00 +0.248 C ATOM 6 O LIG 1 1.130 -0.077 0.993 0.00 0.00 -0.490 OA ATOM 7 C LIG 1 1.996 0.176 -0.032 0.00 0.00 +0.136 A ATOM 8 C LIG 1 3.332 0.074 0.421 0.00 0.00 +0.092 A ATOM 9 C LIG 1 4.416 0.277 -0.429 0.00 0.00 +0.124 A ATOM 10 C LIG 1 4.167 0.592 -1.757 0.00 0.00 +0.046 A ATOM 11 C LIG 1 2.853 0.705 -2.217 0.00 0.00 +0.020 A ATOM 12 C LIG 1 1.740 0.507 -1.368 0.00 0.00 +0.079 A ENDROOT BRANCH 3 13 ATOM 13 C LIG 1 -1.960 1.288 -2.104 0.00 0.00 +0.140 C BRANCH 13 14 ATOM 14 C LIG 1 -2.632 0.078 -2.785 0.00 0.00 +0.146 C BRANCH 14 15 ATOM 15 O LIG 1 -3.796 0.511 -3.509 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 -3.478 1.091 -4.224 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -3.013 -1.081 -1.832 0.00 0.00 +0.117 C BRANCH 17 18 ATOM 18 N LIG 1 -3.696 -0.724 -0.569 0.00 0.00 -0.295 NA ATOM 19 C LIG 1 -5.020 -0.118 -0.828 0.00 0.00 +0.120 C ATOM 20 C LIG 1 -5.850 0.087 0.426 0.00 0.00 -0.030 A ATOM 21 C LIG 1 -5.572 -0.624 1.606 0.00 0.00 -0.042 A ATOM 22 C LIG 1 -6.369 -0.432 2.742 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -7.455 0.443 2.700 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -7.747 1.134 1.526 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -4.382 -1.545 1.662 0.00 0.00 +0.051 C ATOM 26 C LIG 1 -6.951 0.956 0.394 0.00 0.00 +0.005 A ATOM 27 C LIG 1 -3.871 -1.925 0.267 0.00 0.00 +0.089 C ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 13 14 ENDBRANCH 3 13 BRANCH 9 28 ATOM 28 O LIG 1 5.737 0.199 -0.094 0.00 0.00 -0.487 OA BRANCH 28 29 ATOM 29 C LIG 1 6.048 -0.125 1.257 0.00 0.00 +0.264 C BRANCH 29 30 ATOM 30 C LIG 1 7.549 -0.154 1.377 0.00 0.00 -0.005 A ATOM 31 C LIG 1 8.267 -1.321 1.100 0.00 0.00 +0.047 A ATOM 32 C LIG 1 9.650 -1.282 1.199 0.00 0.00 +0.131 A ATOM 33 CL LIG 1 10.588 -2.682 0.882 0.00 0.00 -0.062 Cl ATOM 34 N LIG 1 10.364 -0.195 1.541 0.00 0.00 -0.224 NA ATOM 35 C LIG 1 9.648 0.918 1.782 0.00 0.00 +0.131 A ATOM 36 CL LIG 1 10.583 2.293 2.200 0.00 0.00 -0.062 Cl ATOM 37 C LIG 1 8.265 0.998 1.715 0.00 0.00 +0.047 A ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 9 28 TORSDOF 8