REMARK Name = BDB042275 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.070 2.799 1.956 0.00 0.00 +0.044 C ATOM 2 C LIG 1 0.322 1.581 1.119 0.00 0.00 -0.044 A ATOM 3 C LIG 1 1.423 1.519 0.261 0.00 0.00 +0.049 A ATOM 4 C LIG 1 1.694 0.361 -0.476 0.00 0.00 +0.124 A ATOM 5 C LIG 1 0.846 -0.744 -0.372 0.00 0.00 +0.091 A ATOM 6 C LIG 1 -0.243 -0.701 0.499 0.00 0.00 +0.124 A ATOM 7 C LIG 1 -0.490 0.452 1.250 0.00 0.00 +0.049 A ENDROOT BRANCH 6 8 ATOM 8 O LIG 1 -1.090 -1.739 0.767 0.00 0.00 -0.489 OA BRANCH 8 9 ATOM 9 C LIG 1 -1.383 -2.678 -0.264 0.00 0.00 +0.261 C BRANCH 9 10 ATOM 10 C LIG 1 -2.612 -2.273 -1.092 0.00 0.00 +0.170 C ATOM 11 O LIG 1 -2.875 -3.359 -2.005 0.00 0.00 -0.371 OA ATOM 12 C LIG 1 -4.264 -3.547 -2.290 0.00 0.00 +0.175 C ATOM 13 C LIG 1 -5.048 -2.233 -2.255 0.00 0.00 +0.112 C ATOM 14 N LIG 1 -5.067 -1.602 -0.917 0.00 0.00 -0.296 NA ATOM 15 C LIG 1 -3.822 -1.938 -0.180 0.00 0.00 +0.119 C BRANCH 14 16 ATOM 16 C LIG 1 -6.278 -1.962 -0.144 0.00 0.00 +0.104 C BRANCH 16 17 ATOM 17 C LIG 1 -6.845 -0.869 0.832 0.00 0.00 +0.085 C ATOM 18 N LIG 1 -7.124 0.495 0.288 0.00 0.00 -0.287 NA ATOM 19 C LIG 1 -5.917 1.343 0.309 0.00 0.00 +0.103 C ATOM 20 C LIG 1 -5.239 1.401 1.716 0.00 0.00 +0.065 C ATOM 21 C LIG 1 -5.205 2.832 2.254 0.00 0.00 +0.025 C ATOM 22 N LIG 1 -5.920 0.554 2.723 0.00 0.00 -0.311 NA ATOM 23 H LIG 1 -6.876 0.912 2.793 0.00 0.00 +0.122 HD ATOM 24 C LIG 1 -6.035 -0.810 2.168 0.00 0.00 +0.101 C BRANCH 18 25 ATOM 25 C LIG 1 -7.785 0.511 -1.027 0.00 0.00 +0.181 C BRANCH 25 26 ATOM 26 C LIG 1 -9.175 -0.146 -0.963 0.00 0.00 +0.234 C ATOM 27 N LIG 1 -10.172 0.552 -0.289 0.00 0.00 -0.268 N ATOM 28 C LIG 1 -11.453 0.117 -0.035 0.00 0.00 +0.057 A ATOM 29 C LIG 1 -12.174 1.040 0.609 0.00 0.00 +0.048 A ATOM 30 N LIG 1 -13.470 0.814 0.978 0.00 0.00 -0.324 N ATOM 31 H LIG 1 -14.006 1.518 1.467 0.00 0.00 +0.169 HD ATOM 32 C LIG 1 -14.127 -0.370 0.714 0.00 0.00 +0.253 A ATOM 33 C LIG 1 -13.331 -1.413 -0.022 0.00 0.00 +0.023 A ATOM 34 O LIG 1 -15.280 -0.560 1.085 0.00 0.00 -0.268 OA ATOM 35 C LIG 1 -11.405 2.300 0.873 0.00 0.00 +0.023 C ATOM 36 C LIG 1 -12.008 3.495 0.126 0.00 0.00 +0.019 C ATOM 37 C LIG 1 -11.294 2.601 2.372 0.00 0.00 +0.019 C ATOM 38 C LIG 1 -12.047 -1.153 -0.352 0.00 0.00 +0.034 A ATOM 39 C LIG 1 -10.022 1.912 0.278 0.00 0.00 +0.126 C ATOM 40 O LIG 1 -9.349 -1.244 -1.501 0.00 0.00 -0.274 OA BRANCH 33 41 ATOM 41 C LIG 1 -14.008 -2.724 -0.303 0.00 0.00 +0.075 C BRANCH 41 42 ATOM 42 C LIG 1 -14.828 -2.706 -1.573 0.00 0.00 -0.043 A ATOM 43 C LIG 1 -16.198 -2.405 -1.533 0.00 0.00 +0.007 A ATOM 44 C LIG 1 -16.948 -2.372 -2.711 0.00 0.00 +0.038 A ATOM 45 C LIG 1 -16.329 -2.627 -3.929 0.00 0.00 +0.123 A ATOM 46 F LIG 1 -17.049 -2.585 -5.058 0.00 0.00 -0.205 F ATOM 47 C LIG 1 -14.971 -2.914 -3.990 0.00 0.00 +0.038 A ATOM 48 C LIG 1 -14.219 -2.954 -2.815 0.00 0.00 +0.007 A ENDBRANCH 41 42 ENDBRANCH 33 41 ENDBRANCH 25 26 ENDBRANCH 18 25 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 6 8 BRANCH 4 49 ATOM 49 O LIG 1 2.835 0.441 -1.220 0.00 0.00 -0.489 OA BRANCH 49 50 ATOM 50 C LIG 1 3.276 -0.673 -1.989 0.00 0.00 +0.261 C BRANCH 50 51 ATOM 51 C LIG 1 3.982 -1.786 -1.186 0.00 0.00 +0.170 C ATOM 52 O LIG 1 4.788 -2.564 -2.097 0.00 0.00 -0.371 OA ATOM 53 C LIG 1 6.200 -2.358 -1.945 0.00 0.00 +0.175 C ATOM 54 C LIG 1 6.556 -0.932 -1.503 0.00 0.00 +0.112 C ATOM 55 N LIG 1 6.046 -0.650 -0.151 0.00 0.00 -0.296 NA ATOM 56 C LIG 1 4.756 -1.328 0.074 0.00 0.00 +0.119 C BRANCH 55 57 ATOM 57 C LIG 1 6.013 0.797 0.131 0.00 0.00 +0.104 C BRANCH 57 58 ATOM 58 C LIG 1 6.256 1.247 1.614 0.00 0.00 +0.085 C ATOM 59 N LIG 1 7.519 0.768 2.250 0.00 0.00 -0.287 NA ATOM 60 C LIG 1 7.671 1.390 3.578 0.00 0.00 +0.103 C ATOM 61 C LIG 1 6.469 1.051 4.500 0.00 0.00 +0.065 C ATOM 62 C LIG 1 6.608 1.742 5.855 0.00 0.00 +0.025 C ATOM 63 N LIG 1 5.174 1.441 3.903 0.00 0.00 -0.311 NA ATOM 64 H LIG 1 4.415 1.079 4.481 0.00 0.00 +0.122 HD ATOM 65 C LIG 1 5.061 0.874 2.544 0.00 0.00 +0.101 C BRANCH 59 66 ATOM 66 C LIG 1 8.741 0.856 1.433 0.00 0.00 +0.181 C BRANCH 66 67 ATOM 67 C LIG 1 9.164 2.247 0.957 0.00 0.00 +0.234 C ATOM 68 N LIG 1 10.392 2.393 0.319 0.00 0.00 -0.268 N ATOM 69 C LIG 1 11.371 1.517 -0.097 0.00 0.00 +0.057 A ATOM 70 C LIG 1 12.386 2.175 -0.681 0.00 0.00 +0.048 A ATOM 71 N LIG 1 13.477 1.530 -1.192 0.00 0.00 -0.324 N ATOM 72 H LIG 1 14.237 2.046 -1.619 0.00 0.00 +0.169 HD ATOM 73 C LIG 1 13.620 0.162 -1.157 0.00 0.00 +0.253 A ATOM 74 C LIG 1 12.488 -0.596 -0.525 0.00 0.00 +0.023 A ATOM 75 O LIG 1 14.620 -0.388 -1.604 0.00 0.00 -0.268 OA ATOM 76 C LIG 1 12.189 3.661 -0.715 0.00 0.00 +0.023 C ATOM 77 C LIG 1 12.176 4.217 -2.142 0.00 0.00 +0.019 C ATOM 78 C LIG 1 13.237 4.387 0.137 0.00 0.00 +0.019 C ATOM 79 C LIG 1 11.437 0.082 -0.014 0.00 0.00 +0.034 A ATOM 80 C LIG 1 10.786 3.763 -0.074 0.00 0.00 +0.126 C ATOM 81 O LIG 1 8.447 3.241 1.105 0.00 0.00 -0.274 OA BRANCH 74 82 ATOM 82 C LIG 1 12.611 -2.095 -0.472 0.00 0.00 +0.075 C BRANCH 82 83 ATOM 83 C LIG 1 12.065 -2.771 -1.712 0.00 0.00 -0.043 A ATOM 84 C LIG 1 10.705 -3.109 -1.800 0.00 0.00 +0.007 A ATOM 85 C LIG 1 10.204 -3.719 -2.950 0.00 0.00 +0.038 A ATOM 86 C LIG 1 11.061 -3.991 -4.009 0.00 0.00 +0.123 A ATOM 87 F LIG 1 10.581 -4.581 -5.109 0.00 0.00 -0.205 F ATOM 88 C LIG 1 12.407 -3.658 -3.945 0.00 0.00 +0.038 A ATOM 89 C LIG 1 12.909 -3.042 -2.801 0.00 0.00 +0.007 A ENDBRANCH 82 83 ENDBRANCH 74 82 ENDBRANCH 66 67 ENDBRANCH 59 66 ENDBRANCH 57 58 ENDBRANCH 55 57 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 4 49 TORSDOF 18