REMARK Name = BDB064913 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.040 -0.154 -0.451 0.00 0.00 +0.201 C ATOM 2 N LIG 1 -0.456 -1.013 0.560 0.00 0.00 -0.264 N ATOM 3 C LIG 1 0.141 -0.606 1.741 0.00 0.00 +0.256 C ATOM 4 O LIG 1 0.738 -1.408 2.464 0.00 0.00 -0.272 OA ATOM 5 C LIG 1 -0.046 -2.299 -0.002 0.00 0.00 +0.161 C ATOM 6 C LIG 1 -0.705 -3.501 0.649 0.00 0.00 +0.038 C ATOM 7 C LIG 1 -0.444 -2.150 -1.466 0.00 0.00 +0.237 C ATOM 8 O LIG 1 -0.161 -2.930 -2.366 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -1.141 -0.965 -1.627 0.00 0.00 -0.280 N ATOM 10 C LIG 1 -1.493 -0.417 -2.917 0.00 0.00 +0.134 C ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -3.526 -0.193 0.259 0.00 0.00 +0.169 A ATOM 12 C LIG 1 -2.347 0.517 -0.059 0.00 0.00 +0.038 A ATOM 13 C LIG 1 -2.394 1.926 -0.037 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -3.560 2.596 0.357 0.00 0.00 +0.130 A ATOM 15 C LIG 1 -4.697 1.883 0.745 0.00 0.00 +0.082 A ATOM 16 C LIG 1 -4.683 0.486 0.712 0.00 0.00 +0.164 A BRANCH 14 17 ATOM 17 N LIG 1 -3.582 4.065 0.374 0.00 0.00 +0.057 N ATOM 18 O LIG 1 -2.553 4.657 0.019 0.00 0.00 -0.126 OA ATOM 19 O LIG 1 -4.626 4.622 0.739 0.00 0.00 -0.126 OA ENDBRANCH 14 17 BRANCH 16 20 ATOM 20 O LIG 1 -5.745 -0.287 1.103 0.00 0.00 -0.491 OA ATOM 21 C LIG 1 -6.809 0.340 1.808 0.00 0.00 +0.277 C ENDBRANCH 16 20 BRANCH 11 22 ATOM 22 O LIG 1 -3.471 -1.562 0.144 0.00 0.00 -0.488 OA BRANCH 22 24 ATOM 23 C LIG 1 -4.045 -3.347 -1.362 0.00 0.00 +0.048 C ATOM 24 C LIG 1 -4.553 -2.131 -0.608 0.00 0.00 +0.226 C ENDBRANCH 22 24 ENDBRANCH 11 22 ENDBRANCH 1 12 BRANCH 3 25 ATOM 25 C LIG 1 0.038 0.876 2.135 0.00 0.00 +0.326 C BRANCH 25 26 ATOM 26 O LIG 1 0.995 1.309 3.092 0.00 0.00 -0.466 OA BRANCH 26 27 ATOM 27 C LIG 1 2.298 1.285 2.627 0.00 0.00 +0.230 A ATOM 28 C LIG 1 3.316 1.399 3.561 0.00 0.00 +0.080 A ATOM 29 BR LIG 1 2.991 1.565 5.417 0.00 0.00 -0.045 Br ATOM 30 C LIG 1 4.624 1.386 3.101 0.00 0.00 +0.030 A ATOM 31 C LIG 1 4.879 1.264 1.730 0.00 0.00 +0.002 A ATOM 32 C LIG 1 3.789 1.165 0.834 0.00 0.00 +0.082 A ATOM 33 C LIG 1 4.077 1.046 -0.536 0.00 0.00 +0.031 A ATOM 34 C LIG 1 5.412 1.003 -1.001 0.00 0.00 +0.126 A ATOM 35 C LIG 1 6.465 1.112 -0.098 0.00 0.00 +0.046 A ATOM 36 C LIG 1 6.199 1.242 1.261 0.00 0.00 +0.013 A ATOM 37 N LIG 1 2.512 1.189 1.286 0.00 0.00 -0.212 NA BRANCH 34 38 ATOM 38 O LIG 1 5.569 0.866 -2.357 0.00 0.00 -0.495 OA ATOM 39 C LIG 1 6.870 0.540 -2.833 0.00 0.00 +0.277 C ENDBRANCH 34 38 BRANCH 33 40 ATOM 40 C LIG 1 2.947 0.897 -1.537 0.00 0.00 +0.161 C BRANCH 40 41 ATOM 41 C LIG 1 2.699 -0.538 -1.930 0.00 0.00 +0.309 C ATOM 42 O LIG 1 3.143 -1.549 -1.413 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 1.823 -0.631 -2.956 0.00 0.00 -0.480 OA ATOM 44 H LIG 1 1.692 -1.600 -3.087 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 33 40 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 3 25 TORSDOF 12