REMARK Name = BDB042332 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.237 -2.260 1.489 0.00 0.00 +0.124 A ATOM 2 C LIG 1 1.242 -1.333 1.183 0.00 0.00 +0.091 A ATOM 3 C LIG 1 0.390 -0.845 2.183 0.00 0.00 +0.124 A ATOM 4 C LIG 1 0.557 -1.261 3.502 0.00 0.00 +0.046 A ATOM 5 C LIG 1 1.561 -2.179 3.815 0.00 0.00 +0.007 A ATOM 6 C LIG 1 2.393 -2.679 2.812 0.00 0.00 +0.046 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 -0.547 0.047 1.744 0.00 0.00 -0.489 OA BRANCH 7 8 ATOM 8 C LIG 1 -1.634 0.360 2.620 0.00 0.00 +0.261 C BRANCH 8 9 ATOM 9 C LIG 1 -2.695 1.161 1.840 0.00 0.00 +0.170 C ATOM 10 O LIG 1 -2.163 2.478 1.592 0.00 0.00 -0.371 OA ATOM 11 C LIG 1 -2.455 2.973 0.282 0.00 0.00 +0.175 C ATOM 12 C LIG 1 -3.882 2.617 -0.154 0.00 0.00 +0.112 C ATOM 13 N LIG 1 -4.081 1.158 -0.292 0.00 0.00 -0.296 NA ATOM 14 C LIG 1 -3.132 0.413 0.555 0.00 0.00 +0.119 C BRANCH 13 15 ATOM 15 C LIG 1 -5.490 0.771 -0.099 0.00 0.00 +0.104 C BRANCH 15 16 ATOM 16 C LIG 1 -6.415 1.221 -1.280 0.00 0.00 +0.085 C ATOM 17 N LIG 1 -7.872 0.952 -1.017 0.00 0.00 -0.287 NA ATOM 18 C LIG 1 -8.641 1.250 -2.257 0.00 0.00 +0.103 C ATOM 19 C LIG 1 -8.126 0.483 -3.498 0.00 0.00 +0.065 C ATOM 20 C LIG 1 -8.963 0.830 -4.729 0.00 0.00 +0.025 C ATOM 21 N LIG 1 -6.720 0.807 -3.772 0.00 0.00 -0.311 NA ATOM 22 H LIG 1 -6.384 0.249 -4.556 0.00 0.00 +0.122 HD ATOM 23 C LIG 1 -5.912 0.514 -2.580 0.00 0.00 +0.101 C BRANCH 17 24 ATOM 24 C LIG 1 -8.364 1.806 0.101 0.00 0.00 +0.181 C BRANCH 24 25 ATOM 25 C LIG 1 -9.889 1.766 0.271 0.00 0.00 +0.234 C ATOM 26 N LIG 1 -10.450 0.574 0.691 0.00 0.00 -0.268 N ATOM 27 C LIG 1 -11.831 0.314 0.779 0.00 0.00 +0.060 A ATOM 28 C LIG 1 -12.064 -0.961 1.279 0.00 0.00 +0.070 A ATOM 29 N LIG 1 -13.282 -1.504 1.462 0.00 0.00 -0.256 NA ATOM 30 C LIG 1 -14.324 -0.706 1.105 0.00 0.00 +0.134 A ATOM 31 C LIG 1 -14.209 0.594 0.586 0.00 0.00 +0.051 A ATOM 32 C LIG 1 -10.764 -1.652 1.637 0.00 0.00 +0.025 C ATOM 33 C LIG 1 -10.598 -1.714 3.159 0.00 0.00 +0.019 C ATOM 34 C LIG 1 -10.667 -3.052 1.029 0.00 0.00 +0.019 C ATOM 35 C LIG 1 -12.911 1.107 0.431 0.00 0.00 +0.050 A ATOM 36 C LIG 1 -9.735 -0.683 0.999 0.00 0.00 +0.126 C ATOM 37 O LIG 1 -10.541 2.789 0.043 0.00 0.00 -0.274 OA BRANCH 31 38 ATOM 38 N LIG 1 -15.304 1.372 0.169 0.00 0.00 -0.313 N ATOM 39 H LIG 1 -15.097 2.364 0.113 0.00 0.00 +0.152 HD BRANCH 38 40 ATOM 40 C LIG 1 -16.532 1.023 -0.425 0.00 0.00 +0.032 A ATOM 41 C LIG 1 -16.792 -0.240 -0.972 0.00 0.00 +0.026 A ATOM 42 C LIG 1 -18.047 -0.546 -1.512 0.00 0.00 +0.040 A ATOM 43 C LIG 1 -19.049 0.415 -1.506 0.00 0.00 +0.124 A ATOM 44 F LIG 1 -20.251 0.125 -2.024 0.00 0.00 -0.205 F ATOM 45 C LIG 1 -18.825 1.673 -0.966 0.00 0.00 +0.040 A ATOM 46 C LIG 1 -17.574 1.969 -0.417 0.00 0.00 +0.026 A ENDBRANCH 38 40 ENDBRANCH 31 38 ENDBRANCH 24 25 ENDBRANCH 17 24 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 3 7 BRANCH 1 47 ATOM 47 O LIG 1 3.109 -2.823 0.598 0.00 0.00 -0.489 OA BRANCH 47 48 ATOM 48 C LIG 1 2.901 -2.538 -0.786 0.00 0.00 +0.261 C BRANCH 48 51 ATOM 49 N LIG 1 6.016 -2.068 -1.669 0.00 0.00 -0.296 NA ATOM 50 C LIG 1 5.325 -3.307 -1.256 0.00 0.00 +0.119 C ATOM 51 C LIG 1 3.829 -3.412 -1.642 0.00 0.00 +0.170 C ATOM 52 O LIG 1 3.565 -3.131 -3.032 0.00 0.00 -0.371 OA ATOM 53 C LIG 1 4.699 -2.620 -3.737 0.00 0.00 +0.175 C ATOM 54 C LIG 1 5.438 -1.544 -2.922 0.00 0.00 +0.112 C BRANCH 49 55 ATOM 55 C LIG 1 6.102 -1.070 -0.578 0.00 0.00 +0.104 C BRANCH 55 61 ATOM 56 C LIG 1 7.737 3.577 -0.025 0.00 0.00 +0.025 C ATOM 57 C LIG 1 6.551 2.607 0.065 0.00 0.00 +0.065 C ATOM 58 N LIG 1 6.197 2.083 -1.274 0.00 0.00 -0.311 NA ATOM 59 H LIG 1 5.270 1.663 -1.210 0.00 0.00 +0.122 HD ATOM 60 C LIG 1 7.155 1.042 -1.686 0.00 0.00 +0.101 C ATOM 61 C LIG 1 7.348 -0.118 -0.664 0.00 0.00 +0.085 C ATOM 62 N LIG 1 7.796 0.489 0.630 0.00 0.00 -0.287 NA ATOM 63 C LIG 1 6.817 1.485 1.107 0.00 0.00 +0.103 C BRANCH 62 64 ATOM 64 C LIG 1 8.145 -0.507 1.659 0.00 0.00 +0.181 C BRANCH 64 65 ATOM 65 C LIG 1 8.847 0.125 2.861 0.00 0.00 +0.234 C ATOM 66 N LIG 1 10.166 0.527 2.816 0.00 0.00 -0.268 N ATOM 67 C LIG 1 11.139 0.511 1.806 0.00 0.00 +0.060 A ATOM 68 C LIG 1 12.331 1.061 2.271 0.00 0.00 +0.070 A ATOM 69 N LIG 1 13.463 1.190 1.554 0.00 0.00 -0.256 NA ATOM 70 C LIG 1 13.392 0.730 0.283 0.00 0.00 +0.134 A ATOM 71 C LIG 1 12.258 0.158 -0.301 0.00 0.00 +0.051 A ATOM 72 C LIG 1 12.215 1.525 3.704 0.00 0.00 +0.025 C ATOM 73 C LIG 1 13.211 0.781 4.599 0.00 0.00 +0.019 C ATOM 74 C LIG 1 12.411 3.040 3.796 0.00 0.00 +0.019 C ATOM 75 C LIG 1 11.108 0.057 0.501 0.00 0.00 +0.050 A ATOM 76 C LIG 1 10.761 1.125 4.025 0.00 0.00 +0.126 C ATOM 77 O LIG 1 8.194 0.277 3.904 0.00 0.00 -0.274 OA BRANCH 71 78 ATOM 78 N LIG 1 12.233 -0.379 -1.602 0.00 0.00 -0.313 N ATOM 79 H LIG 1 11.315 -0.330 -2.038 0.00 0.00 +0.152 HD BRANCH 78 80 ATOM 80 C LIG 1 13.255 -0.806 -2.466 0.00 0.00 +0.032 A ATOM 81 C LIG 1 13.068 -0.688 -3.854 0.00 0.00 +0.026 A ATOM 82 C LIG 1 14.070 -1.073 -4.751 0.00 0.00 +0.040 A ATOM 83 C LIG 1 15.271 -1.571 -4.262 0.00 0.00 +0.124 A ATOM 84 F LIG 1 16.236 -1.937 -5.121 0.00 0.00 -0.205 F ATOM 85 C LIG 1 15.486 -1.691 -2.897 0.00 0.00 +0.040 A ATOM 86 C LIG 1 14.479 -1.311 -2.002 0.00 0.00 +0.026 A ENDBRANCH 78 80 ENDBRANCH 71 78 ENDBRANCH 64 65 ENDBRANCH 62 64 ENDBRANCH 55 61 ENDBRANCH 49 55 ENDBRANCH 48 51 ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 18