REMARK Name = BDB052763 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.047 -3.121 1.777 0.00 0.00 +0.096 C ATOM 2 C LIG 1 0.400 -2.960 1.241 0.00 0.00 +0.033 C ATOM 3 C LIG 1 1.443 -3.599 2.184 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.990 -3.625 3.642 0.00 0.00 +0.081 C ATOM 5 N LIG 1 -0.290 -4.309 3.850 0.00 0.00 -0.315 NA ATOM 6 H LIG 1 -0.781 -3.862 4.628 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 -1.150 -4.365 2.666 0.00 0.00 +0.094 C ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 0.713 -1.496 0.927 0.00 0.00 -0.043 A ATOM 9 C LIG 1 1.024 -1.122 -0.390 0.00 0.00 +0.007 A ATOM 10 C LIG 1 1.288 0.211 -0.719 0.00 0.00 +0.046 A ATOM 11 C LIG 1 1.227 1.198 0.262 0.00 0.00 +0.121 A ATOM 12 C LIG 1 0.910 0.838 1.571 0.00 0.00 +0.046 A ATOM 13 C LIG 1 0.673 -0.495 1.906 0.00 0.00 +0.007 A BRANCH 11 14 ATOM 14 O LIG 1 1.415 2.536 0.074 0.00 0.00 -0.489 OA BRANCH 14 15 ATOM 15 C LIG 1 2.157 2.960 -1.072 0.00 0.00 +0.270 C BRANCH 15 16 ATOM 16 C LIG 1 3.651 2.727 -0.888 0.00 0.00 +0.270 C BRANCH 16 17 ATOM 17 O LIG 1 4.346 3.271 -2.018 0.00 0.00 -0.486 OA BRANCH 17 18 ATOM 18 C LIG 1 5.581 2.686 -2.156 0.00 0.00 +0.157 A ATOM 19 C LIG 1 6.703 3.224 -1.516 0.00 0.00 +0.084 A ATOM 20 CL LIG 1 6.584 4.604 -0.478 0.00 0.00 -0.080 Cl ATOM 21 C LIG 1 7.965 2.642 -1.694 0.00 0.00 +0.027 A ATOM 22 C LIG 1 8.117 1.510 -2.506 0.00 0.00 -0.047 A ATOM 23 C LIG 1 9.472 0.897 -2.707 0.00 0.00 +0.044 C ATOM 24 C LIG 1 6.996 0.994 -3.172 0.00 0.00 +0.027 A ATOM 25 C LIG 1 5.737 1.581 -3.001 0.00 0.00 +0.084 A ATOM 26 CL LIG 1 4.391 0.895 -3.843 0.00 0.00 -0.080 Cl ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 2 8 BRANCH 1 28 ATOM 27 N LIG 1 -3.376 -2.859 0.866 0.00 0.00 -0.294 N ATOM 28 C LIG 1 -2.063 -3.283 0.639 0.00 0.00 +0.221 C ATOM 29 O LIG 1 -1.748 -3.852 -0.410 0.00 0.00 -0.275 OA BRANCH 27 30 ATOM 30 C LIG 1 -4.382 -3.155 -0.136 0.00 0.00 +0.077 C ATOM 31 C LIG 1 -5.753 -3.669 0.234 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -4.776 -4.576 -0.446 0.00 0.00 +0.024 C ENDBRANCH 27 30 BRANCH 27 33 ATOM 33 C LIG 1 -3.755 -1.897 1.913 0.00 0.00 +0.144 C BRANCH 33 36 ATOM 34 C LIG 1 -2.587 1.331 0.171 0.00 0.00 -0.047 A ATOM 35 C LIG 1 -2.962 0.001 0.397 0.00 0.00 +0.010 A ATOM 36 C LIG 1 -3.299 -0.468 1.681 0.00 0.00 -0.012 A ATOM 37 C LIG 1 -3.262 0.452 2.742 0.00 0.00 +0.046 A ATOM 38 CL LIG 1 -3.677 0.002 4.359 0.00 0.00 -0.083 Cl ATOM 39 C LIG 1 -2.882 1.781 2.529 0.00 0.00 +0.020 A ATOM 40 C LIG 1 -2.545 2.217 1.249 0.00 0.00 +0.005 A BRANCH 34 41 ATOM 41 C LIG 1 -2.233 1.797 -1.222 0.00 0.00 +0.037 C BRANCH 41 42 ATOM 42 C LIG 1 -3.456 1.970 -2.133 0.00 0.00 +0.033 C BRANCH 42 43 ATOM 43 C LIG 1 -4.389 3.101 -1.702 0.00 0.00 +0.160 C BRANCH 43 45 ATOM 44 C LIG 1 -4.488 5.421 -1.301 0.00 0.00 +0.193 C ATOM 45 O LIG 1 -3.666 4.334 -1.700 0.00 0.00 -0.383 OA ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 34 41 ENDBRANCH 33 36 ENDBRANCH 27 33 ENDBRANCH 1 28 TORSDOF 14