REMARK Name = BDB048112 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.009 -1.406 -1.520 0.00 0.00 -0.476 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.200 -0.714 -1.438 0.00 0.00 +0.215 A ATOM 3 N LIG 1 1.310 0.346 -0.612 0.00 0.00 -0.221 NA ATOM 4 C LIG 1 2.508 0.971 -0.583 0.00 0.00 +0.118 A ATOM 5 C LIG 1 3.618 0.580 -1.330 0.00 0.00 -0.028 A ATOM 6 C LIG 1 3.460 -0.519 -2.177 0.00 0.00 +0.010 A ATOM 7 C LIG 1 2.236 -1.180 -2.230 0.00 0.00 +0.067 A BRANCH 5 8 ATOM 8 C LIG 1 4.919 1.333 -1.250 0.00 0.00 +0.054 C BRANCH 8 9 ATOM 9 C LIG 1 5.908 0.835 -0.180 0.00 0.00 +0.072 C ATOM 10 C LIG 1 5.369 0.583 1.280 0.00 0.00 +0.018 C ATOM 11 C LIG 1 6.336 -0.613 1.363 0.00 0.00 +0.002 C ATOM 12 C LIG 1 6.267 -0.700 -0.174 0.00 0.00 +0.018 C BRANCH 9 13 ATOM 13 C LIG 1 7.204 1.764 -0.275 0.00 0.00 +0.311 C ATOM 14 O LIG 1 8.116 1.716 -1.091 0.00 0.00 -0.250 OA BRANCH 13 15 ATOM 15 O LIG 1 7.249 2.728 0.677 0.00 0.00 -0.480 OA ATOM 16 H LIG 1 8.086 3.203 0.488 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 9 13 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C LIG 1 -1.036 -0.826 -0.731 0.00 0.00 +0.237 C BRANCH 17 18 ATOM 18 C LIG 1 -2.285 -1.685 -0.900 0.00 0.00 +0.100 C BRANCH 18 21 ATOM 19 C LIG 1 -3.181 -2.338 2.284 0.00 0.00 +0.088 C ATOM 20 C LIG 1 -3.754 -1.491 1.225 0.00 0.00 +0.126 A ATOM 21 C LIG 1 -3.421 -1.198 -0.081 0.00 0.00 +0.086 A ATOM 22 N LIG 1 -4.343 -0.318 -0.601 0.00 0.00 -0.214 NA ATOM 23 C LIG 1 -5.193 -0.109 0.388 0.00 0.00 +0.228 A ATOM 24 O LIG 1 -4.890 -0.799 1.534 0.00 0.00 -0.440 OA BRANCH 23 25 ATOM 25 C LIG 1 -6.382 0.738 0.420 0.00 0.00 +0.037 A ATOM 26 C LIG 1 -6.741 1.471 -0.722 0.00 0.00 +0.013 A ATOM 27 C LIG 1 -7.873 2.291 -0.721 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -8.662 2.388 0.423 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -8.320 1.667 1.565 0.00 0.00 +0.001 A ATOM 30 C LIG 1 -7.187 0.848 1.564 0.00 0.00 +0.013 A ENDBRANCH 23 25 ENDBRANCH 18 21 ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 9