REMARK Name = BDB045216 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.571 -0.975 1.309 0.00 0.00 +0.247 C ATOM 2 N LIG 1 0.402 -0.386 0.491 0.00 0.00 -0.295 N ATOM 3 O LIG 1 -0.481 -1.062 2.531 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 -4.151 -1.433 0.267 0.00 0.00 +0.163 A ATOM 5 C LIG 1 -4.071 -2.646 -0.455 0.00 0.00 +0.162 A ATOM 6 C LIG 1 -2.838 -3.299 -0.585 0.00 0.00 +0.050 A ATOM 7 C LIG 1 -1.690 -2.755 -0.010 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -1.777 -1.549 0.686 0.00 0.00 +0.041 A ATOM 9 C LIG 1 -3.000 -0.894 0.847 0.00 0.00 +0.062 A BRANCH 5 10 ATOM 10 O LIG 1 -5.249 -3.101 -0.996 0.00 0.00 -0.491 OA ATOM 11 C LIG 1 -5.232 -4.367 -1.639 0.00 0.00 +0.277 C ENDBRANCH 5 10 BRANCH 4 12 ATOM 12 O LIG 1 -5.398 -0.865 0.349 0.00 0.00 -0.488 OA BRANCH 12 13 ATOM 13 C LIG 1 -5.520 0.384 1.030 0.00 0.00 +0.231 C BRANCH 13 14 ATOM 14 C LIG 1 -6.976 0.839 0.948 0.00 0.00 +0.069 C BRANCH 14 15 ATOM 15 C LIG 1 -7.400 1.157 -0.482 0.00 0.00 +0.163 C BRANCH 15 17 ATOM 16 C LIG 1 -7.002 2.618 -2.285 0.00 0.00 +0.193 C ATOM 17 O LIG 1 -6.676 2.301 -0.939 0.00 0.00 -0.383 OA ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 4 12 ENDBRANCH 1 8 BRANCH 2 18 ATOM 18 C LIG 1 0.164 -0.025 -0.928 0.00 0.00 +0.070 C ATOM 19 C LIG 1 1.392 -0.213 -1.820 0.00 0.00 +0.028 C ATOM 20 C LIG 1 -0.382 1.402 -1.041 0.00 0.00 +0.028 C ENDBRANCH 2 18 BRANCH 2 21 ATOM 21 C LIG 1 1.580 0.173 1.172 0.00 0.00 +0.115 C BRANCH 21 22 ATOM 22 C LIG 1 2.730 -0.828 1.291 0.00 0.00 +0.050 C ATOM 23 C LIG 1 4.012 -0.168 1.791 0.00 0.00 +0.138 C ATOM 24 C LIG 1 4.809 -1.351 2.357 0.00 0.00 +0.112 C ATOM 25 N LIG 1 3.876 -2.483 2.516 0.00 0.00 -0.313 NA ATOM 26 H LIG 1 4.050 -3.144 1.757 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 2.527 -1.920 2.328 0.00 0.00 +0.088 C BRANCH 23 28 ATOM 28 O LIG 1 4.652 0.484 0.699 0.00 0.00 -0.370 OA BRANCH 28 29 ATOM 29 C LIG 1 5.745 1.306 1.112 0.00 0.00 +0.195 C BRANCH 29 30 ATOM 30 C LIG 1 6.340 2.003 -0.086 0.00 0.00 -0.022 A ATOM 31 C LIG 1 5.521 2.538 -1.092 0.00 0.00 +0.006 A ATOM 32 C LIG 1 6.077 3.215 -2.178 0.00 0.00 +0.000 A ATOM 33 C LIG 1 7.458 3.374 -2.267 0.00 0.00 +0.000 A ATOM 34 C LIG 1 8.283 2.859 -1.270 0.00 0.00 +0.000 A ATOM 35 C LIG 1 7.728 2.181 -0.182 0.00 0.00 +0.006 A ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 23 28 ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 13