REMARK Name = BDB062021 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.303 0.916 0.825 0.00 0.00 +0.230 C ATOM 2 N LIG 1 0.986 0.383 0.694 0.00 0.00 -0.297 N ATOM 3 C LIG 1 2.114 1.293 0.923 0.00 0.00 +0.127 C ATOM 4 C LIG 1 3.389 0.572 1.381 0.00 0.00 +0.127 C ATOM 5 N LIG 1 3.692 -0.598 0.547 0.00 0.00 -0.294 N ATOM 6 C LIG 1 4.961 -1.016 0.164 0.00 0.00 +0.249 C ATOM 7 O LIG 1 5.161 -1.988 -0.564 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 2.571 -1.519 0.359 0.00 0.00 +0.127 C ATOM 9 C LIG 1 1.300 -0.804 -0.112 0.00 0.00 +0.127 C ATOM 10 O LIG 1 -0.471 2.059 1.252 0.00 0.00 -0.274 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 6.146 -0.251 0.584 0.00 0.00 +0.072 A ATOM 12 C LIG 1 6.485 -0.125 1.928 0.00 0.00 +0.135 A ATOM 13 F LIG 1 5.714 -0.659 2.886 0.00 0.00 -0.205 F ATOM 14 C LIG 1 7.632 0.567 2.300 0.00 0.00 +0.039 A ATOM 15 C LIG 1 8.464 1.113 1.318 0.00 0.00 +0.007 A ATOM 16 C LIG 1 8.163 0.954 -0.044 0.00 0.00 -0.041 A ATOM 17 C LIG 1 6.988 0.277 -0.404 0.00 0.00 +0.020 A BRANCH 16 18 ATOM 18 C LIG 1 9.068 1.526 -1.113 0.00 0.00 +0.093 C BRANCH 18 19 ATOM 19 C LIG 1 10.532 1.145 -0.935 0.00 0.00 +0.074 A ATOM 20 C LIG 1 11.002 -0.212 -1.317 0.00 0.00 +0.011 A ATOM 21 C LIG 1 12.352 -0.497 -1.116 0.00 0.00 +0.050 A ATOM 22 C LIG 1 12.875 -1.754 -1.445 0.00 0.00 +0.014 A ATOM 23 C LIG 1 12.039 -2.733 -1.979 0.00 0.00 +0.001 A ATOM 24 C LIG 1 10.688 -2.455 -2.183 0.00 0.00 +0.001 A ATOM 25 C LIG 1 13.229 0.541 -0.551 0.00 0.00 +0.272 A ATOM 26 O LIG 1 14.422 0.337 -0.359 0.00 0.00 -0.266 OA ATOM 27 N LIG 1 12.632 1.742 -0.256 0.00 0.00 -0.242 N ATOM 28 H LIG 1 13.223 2.470 0.133 0.00 0.00 +0.192 HD ATOM 29 C LIG 1 10.168 -1.199 -1.855 0.00 0.00 +0.010 A ATOM 30 N LIG 1 11.321 2.052 -0.435 0.00 0.00 -0.175 NA ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 6 11 BRANCH 1 31 ATOM 31 C LIG 1 -1.470 -0.014 0.417 0.00 0.00 +0.180 C BRANCH 31 32 ATOM 32 N LIG 1 -2.815 0.565 0.663 0.00 0.00 -0.296 NA ATOM 33 C LIG 1 -3.091 1.672 -0.263 0.00 0.00 +0.105 C BRANCH 32 34 ATOM 34 C LIG 1 -3.857 -0.476 0.553 0.00 0.00 +0.100 C BRANCH 34 42 ATOM 35 C LIG 1 -9.087 0.275 -2.893 0.00 0.00 +0.012 C ATOM 36 C LIG 1 -9.049 0.976 -1.535 0.00 0.00 +0.012 C ATOM 37 C LIG 1 -8.397 0.119 -0.456 0.00 0.00 -0.064 C ATOM 38 C LIG 1 -9.330 -0.604 0.542 0.00 0.00 -0.007 C ATOM 39 C LIG 1 -8.555 -1.356 1.680 0.00 0.00 +0.056 C ATOM 40 C LIG 1 -7.260 -0.632 2.001 0.00 0.00 +0.185 C ATOM 41 C LIG 1 -6.380 -0.639 0.770 0.00 0.00 +0.067 C ATOM 42 C LIG 1 -5.092 -0.118 1.386 0.00 0.00 +0.122 C ATOM 43 C LIG 1 -5.144 -0.884 2.702 0.00 0.00 +0.312 C ATOM 44 O LIG 1 -4.202 -1.165 3.424 0.00 0.00 -0.250 OA ATOM 45 O LIG 1 -6.445 -1.250 2.984 0.00 0.00 -0.460 OA ATOM 46 C LIG 1 -10.165 -1.686 -0.180 0.00 0.00 +0.016 C ATOM 47 C LIG 1 -10.278 0.444 1.197 0.00 0.00 +0.011 C ATOM 48 C LIG 1 -10.546 1.710 0.370 0.00 0.00 +0.001 C ATOM 49 C LIG 1 -7.051 0.105 -0.337 0.00 0.00 -0.019 C ATOM 50 C LIG 1 -10.447 1.475 -1.131 0.00 0.00 +0.007 C ENDBRANCH 34 42 ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 7