REMARK Name = BDB047190 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.521 -0.295 0.863 0.00 0.00 +0.129 C ATOM 2 C LIG 1 -1.030 0.313 0.935 0.00 0.00 +0.204 C ATOM 3 C LIG 1 -0.171 -0.787 1.647 0.00 0.00 +0.061 C ATOM 4 C LIG 1 -0.224 -2.133 0.949 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -1.644 -2.650 0.900 0.00 0.00 +0.109 C ATOM 6 N LIG 1 -2.604 -1.704 0.316 0.00 0.00 -0.290 N ATOM 7 C LIG 1 -3.853 -2.251 -0.045 0.00 0.00 +0.249 C ATOM 8 O LIG 1 -4.944 -1.713 0.100 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.351 0.507 -0.471 0.00 0.00 +0.261 C ATOM 10 N LIG 1 0.915 1.090 -0.578 0.00 0.00 -0.298 N ATOM 11 C LIG 1 1.659 1.802 0.469 0.00 0.00 +0.111 C ATOM 12 C LIG 1 3.170 1.756 0.241 0.00 0.00 +0.063 C ATOM 13 C LIG 1 3.579 0.463 -0.467 0.00 0.00 +0.178 C ATOM 14 C LIG 1 2.893 0.367 -1.840 0.00 0.00 +0.063 C ATOM 15 C LIG 1 1.563 1.116 -1.888 0.00 0.00 +0.111 C ATOM 16 O LIG 1 -0.900 0.062 -1.484 0.00 0.00 -0.271 OA BRANCH 13 17 ATOM 17 O LIG 1 5.007 0.487 -0.608 0.00 0.00 -0.472 OA BRANCH 17 18 ATOM 18 C LIG 1 5.533 -0.779 -0.533 0.00 0.00 +0.227 A ATOM 19 C LIG 1 6.452 -1.095 0.460 0.00 0.00 +0.098 A ATOM 20 C LIG 1 7.069 -2.350 0.415 0.00 0.00 +0.020 A ATOM 21 C LIG 1 6.756 -3.227 -0.621 0.00 0.00 +0.021 A ATOM 22 C LIG 1 5.833 -2.817 -1.571 0.00 0.00 +0.114 A ATOM 23 N LIG 1 5.224 -1.612 -1.556 0.00 0.00 -0.221 NA BRANCH 19 24 ATOM 24 C LIG 1 6.724 -0.169 1.574 0.00 0.00 +0.247 C ATOM 25 O LIG 1 5.830 0.423 2.162 0.00 0.00 -0.270 OA ATOM 26 N LIG 1 8.036 -0.027 1.939 0.00 0.00 -0.325 N ATOM 27 H LIG 1 8.230 0.688 2.630 0.00 0.00 +0.145 HD ATOM 28 H LIG 1 8.793 -0.299 1.326 0.00 0.00 +0.145 HD ENDBRANCH 19 24 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 2 9 BRANCH 7 29 ATOM 29 C LIG 1 -3.900 -3.609 -0.625 0.00 0.00 +0.067 A ATOM 30 C LIG 1 -3.256 -3.991 -1.808 0.00 0.00 +0.070 A ATOM 31 C LIG 1 -3.386 -5.327 -2.225 0.00 0.00 +0.033 A ATOM 32 C LIG 1 -4.157 -6.199 -1.473 0.00 0.00 +0.111 A ATOM 33 N LIG 1 -4.806 -5.840 -0.348 0.00 0.00 -0.262 NA ATOM 34 C LIG 1 -4.677 -4.549 0.042 0.00 0.00 +0.124 A BRANCH 30 35 ATOM 35 C LIG 1 -2.438 -3.031 -2.624 0.00 0.00 +0.418 C ATOM 36 F LIG 1 -2.188 -3.510 -3.880 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -3.030 -1.828 -2.813 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -1.212 -2.810 -2.082 0.00 0.00 -0.166 F ENDBRANCH 30 35 ENDBRANCH 7 29 BRANCH 1 39 ATOM 39 C LIG 1 -3.613 0.709 0.379 0.00 0.00 +0.027 C BRANCH 39 41 ATOM 40 C LIG 1 -4.933 1.877 -1.416 0.00 0.00 +0.004 C ATOM 41 C LIG 1 -3.759 0.950 -1.123 0.00 0.00 -0.001 C ENDBRANCH 39 41 ENDBRANCH 1 39 BRANCH 2 42 ATOM 42 O LIG 1 -0.998 1.380 1.897 0.00 0.00 -0.475 OA BRANCH 42 43 ATOM 43 C LIG 1 -1.249 2.693 1.651 0.00 0.00 +0.122 A ATOM 44 C LIG 1 -1.459 3.305 0.420 0.00 0.00 +0.046 A ATOM 45 C LIG 1 -1.698 4.683 0.340 0.00 0.00 +0.016 A ATOM 46 C LIG 1 -1.730 5.475 1.495 0.00 0.00 +0.055 A ATOM 47 C LIG 1 -1.502 4.860 2.732 0.00 0.00 +0.016 A ATOM 48 C LIG 1 -1.266 3.485 2.804 0.00 0.00 +0.046 A BRANCH 46 49 ATOM 49 C LIG 1 -1.965 6.963 1.412 0.00 0.00 +0.417 C ATOM 50 F LIG 1 -0.804 7.672 1.464 0.00 0.00 -0.166 F ATOM 51 F LIG 1 -2.738 7.436 2.429 0.00 0.00 -0.166 F ATOM 52 F LIG 1 -2.587 7.348 0.263 0.00 0.00 -0.166 F ENDBRANCH 46 49 ENDBRANCH 42 43 ENDBRANCH 2 42 TORSDOF 11