REMARK Name = BDB053594 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.604 0.308 1.569 0.00 0.00 +0.096 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.116 -0.180 1.675 0.00 0.00 +0.043 C ATOM 3 C LIG 1 0.920 0.955 1.802 0.00 0.00 +0.114 C ATOM 4 N LIG 1 2.273 0.399 1.631 0.00 0.00 -0.301 N ATOM 5 C LIG 1 3.110 0.958 0.669 0.00 0.00 +0.219 C ATOM 6 O LIG 1 2.811 1.990 0.065 0.00 0.00 -0.275 OA ATOM 7 C LIG 1 2.580 -0.820 2.381 0.00 0.00 +0.108 C ATOM 8 C LIG 1 1.522 -1.146 3.425 0.00 0.00 +0.019 C ATOM 9 C LIG 1 0.117 -1.208 2.819 0.00 0.00 +0.010 C BRANCH 5 10 ATOM 10 C LIG 1 4.397 0.203 0.322 0.00 0.00 +0.079 C ATOM 11 C LIG 1 5.415 1.080 -0.440 0.00 0.00 +0.045 C ATOM 12 C LIG 1 5.654 0.385 -1.780 0.00 0.00 +0.132 C ATOM 13 C LIG 1 4.390 -0.453 -2.027 0.00 0.00 +0.080 C ATOM 14 C LIG 1 4.079 -0.968 -0.624 0.00 0.00 +0.033 C BRANCH 13 15 ATOM 15 N LIG 1 3.281 0.335 -2.583 0.00 0.00 -0.325 NA ATOM 16 H LIG 1 3.016 1.080 -1.928 0.00 0.00 +0.119 HD ATOM 17 H LIG 1 3.673 0.858 -3.374 0.00 0.00 +0.119 HD ENDBRANCH 13 15 BRANCH 12 18 ATOM 18 O LIG 1 5.883 1.313 -2.832 0.00 0.00 -0.390 OA ATOM 19 H LIG 1 6.572 1.930 -2.534 0.00 0.00 +0.210 HD ENDBRANCH 12 18 ENDBRANCH 5 10 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 C LIG 1 -2.637 -0.853 1.472 0.00 0.00 -0.005 A ATOM 21 C LIG 1 -2.575 -1.938 0.546 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -3.589 -2.923 0.593 0.00 0.00 +0.131 A ATOM 23 F LIG 1 -3.549 -3.963 -0.257 0.00 0.00 -0.205 F ATOM 24 C LIG 1 -4.654 -2.866 1.483 0.00 0.00 +0.039 A ATOM 25 C LIG 1 -4.746 -1.798 2.356 0.00 0.00 +0.003 A ATOM 26 C LIG 1 -3.760 -0.809 2.343 0.00 0.00 +0.007 A BRANCH 21 27 ATOM 27 C LIG 1 -1.540 -2.114 -0.488 0.00 0.00 -0.013 A ATOM 28 C LIG 1 -0.507 -3.052 -0.317 0.00 0.00 +0.028 A ATOM 29 C LIG 1 0.493 -3.192 -1.280 0.00 0.00 +0.042 A ATOM 30 CL LIG 1 1.779 -4.305 -1.015 0.00 0.00 -0.084 Cl ATOM 31 C LIG 1 0.466 -2.428 -2.442 0.00 0.00 +0.020 A ATOM 32 C LIG 1 -0.585 -1.537 -2.655 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -1.587 -1.395 -1.691 0.00 0.00 +0.009 A ENDBRANCH 21 27 ENDBRANCH 1 20 BRANCH 1 34 ATOM 34 O LIG 1 -1.836 1.084 2.768 0.00 0.00 -0.384 OA ATOM 35 H LIG 1 -1.845 0.479 3.526 0.00 0.00 +0.211 HD ENDBRANCH 1 34 BRANCH 1 36 ATOM 36 C LIG 1 -1.795 1.336 0.413 0.00 0.00 +0.040 C BRANCH 36 37 ATOM 37 C LIG 1 -3.248 1.786 0.175 0.00 0.00 +0.005 C BRANCH 37 38 ATOM 38 C LIG 1 -3.368 2.944 -0.820 0.00 0.00 +0.028 C BRANCH 38 39 ATOM 39 C LIG 1 -2.948 2.574 -2.241 0.00 0.00 +0.159 C BRANCH 39 41 ATOM 40 C LIG 1 -4.451 3.792 -3.626 0.00 0.00 +0.193 C ATOM 41 O LIG 1 -3.124 3.676 -3.132 0.00 0.00 -0.383 OA ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 1 36 TORSDOF 12