REMARK Name = BDB042347 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.652 0.345 -0.604 0.00 0.00 +0.084 A ATOM 2 N LIG 1 0.248 1.313 -0.232 0.00 0.00 -0.134 NA ATOM 3 N LIG 1 0.656 1.939 -1.328 0.00 0.00 -0.065 NA ATOM 4 N LIG 1 0.043 1.363 -2.376 0.00 0.00 -0.251 N ATOM 5 C LIG 1 -0.801 0.372 -1.973 0.00 0.00 +0.133 A ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 0.223 1.877 -3.717 0.00 0.00 +0.145 C BRANCH 6 7 ATOM 7 C LIG 1 1.010 0.946 -4.641 0.00 0.00 +0.024 C BRANCH 7 8 ATOM 8 C LIG 1 2.522 1.205 -4.689 0.00 0.00 +0.011 C BRANCH 8 9 ATOM 9 C LIG 1 3.287 1.026 -3.376 0.00 0.00 +0.096 C BRANCH 9 10 ATOM 10 C LIG 1 3.318 -0.409 -2.864 0.00 0.00 +0.216 C ATOM 11 N LIG 1 3.930 -0.608 -1.637 0.00 0.00 -0.299 N ATOM 12 C LIG 1 4.075 -1.958 -1.093 0.00 0.00 +0.126 C ATOM 13 C LIG 1 5.542 -2.216 -0.641 0.00 0.00 +0.071 C ATOM 14 C LIG 1 6.381 -2.494 -1.905 0.00 0.00 +0.026 C ATOM 15 N LIG 1 6.075 -1.177 0.303 0.00 0.00 -0.295 NA ATOM 16 C LIG 1 5.122 -0.063 0.492 0.00 0.00 +0.103 C ATOM 17 C LIG 1 4.486 0.463 -0.808 0.00 0.00 +0.123 C ATOM 18 O LIG 1 2.863 -1.338 -3.530 0.00 0.00 -0.276 OA BRANCH 15 19 ATOM 19 C LIG 1 7.457 -0.741 0.040 0.00 0.00 +0.105 C BRANCH 19 20 ATOM 20 C LIG 1 8.168 0.093 1.159 0.00 0.00 +0.085 C ATOM 21 N LIG 1 9.611 0.379 0.890 0.00 0.00 -0.287 NA ATOM 22 C LIG 1 10.130 1.278 1.962 0.00 0.00 +0.103 C ATOM 23 C LIG 1 9.717 0.870 3.409 0.00 0.00 +0.065 C ATOM 24 C LIG 1 8.769 1.887 4.053 0.00 0.00 +0.025 C ATOM 25 N LIG 1 9.155 -0.493 3.469 0.00 0.00 -0.311 NA ATOM 26 H LIG 1 9.888 -1.110 3.108 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 8.018 -0.643 2.532 0.00 0.00 +0.101 C BRANCH 21 28 ATOM 28 C LIG 1 9.857 0.986 -0.438 0.00 0.00 +0.181 C BRANCH 28 29 ATOM 29 C LIG 1 11.356 1.203 -0.712 0.00 0.00 +0.234 C ATOM 30 N LIG 1 12.121 0.065 -0.939 0.00 0.00 -0.268 N ATOM 31 C LIG 1 13.453 0.022 -1.283 0.00 0.00 +0.057 A ATOM 32 C LIG 1 13.882 -1.234 -1.438 0.00 0.00 +0.048 A ATOM 33 N LIG 1 15.164 -1.515 -1.815 0.00 0.00 -0.324 N ATOM 34 H LIG 1 15.472 -2.467 -1.959 0.00 0.00 +0.169 HD ATOM 35 C LIG 1 16.096 -0.533 -2.074 0.00 0.00 +0.253 A ATOM 36 C LIG 1 15.643 0.886 -1.854 0.00 0.00 +0.023 A ATOM 37 O LIG 1 17.223 -0.812 -2.472 0.00 0.00 -0.268 OA ATOM 38 C LIG 1 12.813 -2.255 -1.192 0.00 0.00 +0.023 C ATOM 39 C LIG 1 12.492 -3.058 -2.458 0.00 0.00 +0.019 C ATOM 40 C LIG 1 13.171 -3.195 -0.037 0.00 0.00 +0.019 C ATOM 41 C LIG 1 14.361 1.118 -1.495 0.00 0.00 +0.034 A ATOM 42 C LIG 1 11.628 -1.327 -0.807 0.00 0.00 +0.126 C ATOM 43 O LIG 1 11.796 2.355 -0.741 0.00 0.00 -0.274 OA BRANCH 36 44 ATOM 44 C LIG 1 16.645 1.975 -2.108 0.00 0.00 +0.075 C BRANCH 44 45 ATOM 45 C LIG 1 17.561 2.234 -0.930 0.00 0.00 -0.043 A ATOM 46 C LIG 1 17.186 3.134 0.081 0.00 0.00 +0.007 A ATOM 47 C LIG 1 18.028 3.362 1.171 0.00 0.00 +0.038 A ATOM 48 C LIG 1 19.240 2.686 1.255 0.00 0.00 +0.123 A ATOM 49 F LIG 1 20.045 2.903 2.304 0.00 0.00 -0.205 F ATOM 50 C LIG 1 19.627 1.787 0.270 0.00 0.00 +0.038 A ATOM 51 C LIG 1 18.789 1.562 -0.823 0.00 0.00 +0.007 A ENDBRANCH 44 45 ENDBRANCH 36 44 ENDBRANCH 28 29 ENDBRANCH 21 28 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 BRANCH 1 52 ATOM 52 C LIG 1 -1.330 -0.508 0.408 0.00 0.00 +0.074 C BRANCH 52 53 ATOM 53 C LIG 1 -2.431 0.272 1.146 0.00 0.00 +0.091 C BRANCH 53 58 ATOM 54 N LIG 1 -6.088 0.097 2.003 0.00 0.00 -0.296 NA ATOM 55 C LIG 1 -5.455 -0.800 1.002 0.00 0.00 +0.068 C ATOM 56 C LIG 1 -6.407 -1.932 0.580 0.00 0.00 +0.025 C ATOM 57 C LIG 1 -4.141 -1.460 1.541 0.00 0.00 +0.103 C ATOM 58 N LIG 1 -3.148 -0.546 2.144 0.00 0.00 -0.299 NA ATOM 59 C LIG 1 -3.850 0.302 3.128 0.00 0.00 +0.100 C ATOM 60 C LIG 1 -5.087 1.031 2.562 0.00 0.00 +0.100 C BRANCH 54 61 ATOM 61 C LIG 1 -7.267 0.826 1.488 0.00 0.00 +0.105 C BRANCH 61 67 ATOM 62 C LIG 1 -11.808 2.410 4.087 0.00 0.00 +0.025 C ATOM 63 C LIG 1 -10.328 2.373 3.690 0.00 0.00 +0.065 C ATOM 64 N LIG 1 -9.695 1.242 4.417 0.00 0.00 -0.311 NA ATOM 65 H LIG 1 -10.290 0.425 4.261 0.00 0.00 +0.122 HD ATOM 66 C LIG 1 -8.400 0.934 3.777 0.00 0.00 +0.101 C ATOM 67 C LIG 1 -8.553 0.457 2.293 0.00 0.00 +0.085 C ATOM 68 N LIG 1 -9.855 0.908 1.724 0.00 0.00 -0.287 NA ATOM 69 C LIG 1 -10.169 2.284 2.139 0.00 0.00 +0.103 C BRANCH 68 70 ATOM 70 C LIG 1 -10.025 0.661 0.288 0.00 0.00 +0.181 C BRANCH 70 71 ATOM 71 C LIG 1 -11.504 0.768 -0.127 0.00 0.00 +0.234 C ATOM 72 N LIG 1 -12.389 -0.148 0.430 0.00 0.00 -0.268 N ATOM 73 C LIG 1 -13.753 -0.184 0.259 0.00 0.00 +0.057 A ATOM 74 C LIG 1 -14.310 -1.210 0.912 0.00 0.00 +0.048 A ATOM 75 N LIG 1 -15.657 -1.428 0.891 0.00 0.00 -0.324 N ATOM 76 H LIG 1 -16.070 -2.203 1.392 0.00 0.00 +0.169 HD ATOM 77 C LIG 1 -16.536 -0.611 0.208 0.00 0.00 +0.253 A ATOM 78 C LIG 1 -15.919 0.538 -0.544 0.00 0.00 +0.023 A ATOM 79 O LIG 1 -17.746 -0.809 0.236 0.00 0.00 -0.268 OA ATOM 80 C LIG 1 -13.305 -2.052 1.640 0.00 0.00 +0.023 C ATOM 81 C LIG 1 -13.232 -3.469 1.064 0.00 0.00 +0.019 C ATOM 82 C LIG 1 -13.577 -2.097 3.147 0.00 0.00 +0.019 C ATOM 83 C LIG 1 -14.583 0.724 -0.483 0.00 0.00 +0.034 A ATOM 84 C LIG 1 -12.005 -1.256 1.336 0.00 0.00 +0.126 C ATOM 85 O LIG 1 -11.829 1.639 -0.940 0.00 0.00 -0.274 OA BRANCH 78 86 ATOM 86 C LIG 1 -16.849 1.459 -1.281 0.00 0.00 +0.075 C BRANCH 86 87 ATOM 87 C LIG 1 -17.186 0.971 -2.673 0.00 0.00 -0.043 A ATOM 88 C LIG 1 -16.299 1.191 -3.740 0.00 0.00 +0.007 A ATOM 89 C LIG 1 -16.605 0.728 -5.020 0.00 0.00 +0.038 A ATOM 90 C LIG 1 -17.795 0.044 -5.235 0.00 0.00 +0.123 A ATOM 91 F LIG 1 -18.087 -0.398 -6.465 0.00 0.00 -0.205 F ATOM 92 C LIG 1 -18.684 -0.190 -4.192 0.00 0.00 +0.038 A ATOM 93 C LIG 1 -18.377 0.268 -2.910 0.00 0.00 +0.007 A ENDBRANCH 86 87 ENDBRANCH 78 86 ENDBRANCH 70 71 ENDBRANCH 68 70 ENDBRANCH 61 67 ENDBRANCH 54 61 ENDBRANCH 53 58 ENDBRANCH 52 53 ENDBRANCH 1 52 TORSDOF 20