REMARK Name = BDB042309 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.238 -1.216 0.623 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -3.820 -2.289 1.554 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 -2.786 -3.106 2.340 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 -1.914 -2.280 3.289 0.00 0.00 +0.002 C BRANCH 4 5 ATOM 5 C LIG 1 -2.626 -1.952 4.605 0.00 0.00 +0.019 C BRANCH 5 6 ATOM 6 C LIG 1 -1.765 -1.058 5.499 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 N LIG 1 -1.867 0.344 5.118 0.00 0.00 -0.313 N ATOM 8 H LIG 1 -2.803 0.733 5.101 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -0.942 1.323 5.367 0.00 0.00 +0.243 C ATOM 10 O LIG 1 -1.328 2.496 5.400 0.00 0.00 -0.273 OA BRANCH 9 11 ATOM 11 C LIG 1 0.549 0.972 5.495 0.00 0.00 +0.217 C ATOM 12 O LIG 1 0.810 0.039 6.540 0.00 0.00 -0.365 OA ATOM 13 C LIG 1 2.168 -0.423 6.561 0.00 0.00 +0.176 C ATOM 14 C LIG 1 3.048 0.026 5.380 0.00 0.00 +0.112 C ATOM 15 N LIG 1 2.346 -0.226 4.113 0.00 0.00 -0.296 NA ATOM 16 C LIG 1 1.057 0.500 4.111 0.00 0.00 +0.125 C BRANCH 15 17 ATOM 17 C LIG 1 3.187 0.085 2.942 0.00 0.00 +0.104 C BRANCH 17 18 ATOM 18 C LIG 1 2.823 -0.725 1.647 0.00 0.00 +0.085 C ATOM 19 N LIG 1 4.045 -0.780 0.794 0.00 0.00 -0.287 NA ATOM 20 C LIG 1 4.192 0.451 -0.014 0.00 0.00 +0.103 C ATOM 21 C LIG 1 2.908 0.876 -0.774 0.00 0.00 +0.065 C ATOM 22 C LIG 1 3.133 2.184 -1.531 0.00 0.00 +0.025 C ATOM 23 N LIG 1 1.770 1.059 0.153 0.00 0.00 -0.311 NA ATOM 24 H LIG 1 2.036 1.767 0.842 0.00 0.00 +0.122 HD ATOM 25 C LIG 1 1.568 -0.208 0.881 0.00 0.00 +0.101 C BRANCH 19 26 ATOM 26 C LIG 1 4.290 -2.002 -0.007 0.00 0.00 +0.181 C BRANCH 26 27 ATOM 27 C LIG 1 3.189 -3.068 -0.023 0.00 0.00 +0.234 C ATOM 28 N LIG 1 3.201 -4.005 1.000 0.00 0.00 -0.268 N ATOM 29 C LIG 1 2.383 -5.108 1.107 0.00 0.00 +0.057 A ATOM 30 C LIG 1 2.583 -5.763 2.257 0.00 0.00 +0.048 A ATOM 31 N LIG 1 1.891 -6.895 2.570 0.00 0.00 -0.324 N ATOM 32 H LIG 1 2.029 -7.374 3.452 0.00 0.00 +0.169 HD ATOM 33 C LIG 1 0.952 -7.451 1.725 0.00 0.00 +0.253 A ATOM 34 C LIG 1 0.745 -6.748 0.409 0.00 0.00 +0.023 A ATOM 35 O LIG 1 0.338 -8.467 2.029 0.00 0.00 -0.268 OA ATOM 36 C LIG 1 3.613 -5.106 3.130 0.00 0.00 +0.023 C ATOM 37 C LIG 1 2.960 -4.481 4.374 0.00 0.00 +0.019 C ATOM 38 C LIG 1 4.741 -6.058 3.533 0.00 0.00 +0.019 C ATOM 39 C LIG 1 1.447 -5.621 0.147 0.00 0.00 +0.034 A ATOM 40 C LIG 1 4.132 -4.005 2.159 0.00 0.00 +0.126 C ATOM 41 O LIG 1 2.354 -3.045 -0.934 0.00 0.00 -0.274 OA BRANCH 34 42 ATOM 42 C LIG 1 -0.181 -7.397 -0.582 0.00 0.00 +0.075 C BRANCH 42 43 ATOM 43 C LIG 1 -1.510 -6.685 -0.731 0.00 0.00 -0.043 A ATOM 44 C LIG 1 -1.792 -5.933 -1.884 0.00 0.00 +0.007 A ATOM 45 C LIG 1 -3.022 -5.288 -2.017 0.00 0.00 +0.038 A ATOM 46 C LIG 1 -3.962 -5.388 -1.000 0.00 0.00 +0.123 A ATOM 47 F LIG 1 -5.137 -4.762 -1.128 0.00 0.00 -0.205 F ATOM 48 C LIG 1 -3.699 -6.122 0.150 0.00 0.00 +0.038 A ATOM 49 C LIG 1 -2.473 -6.773 0.287 0.00 0.00 +0.007 A ENDBRANCH 42 43 ENDBRANCH 34 42 ENDBRANCH 26 27 ENDBRANCH 19 26 ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 9 11 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 50 ATOM 50 C LIG 1 -2.245 -1.767 -0.402 0.00 0.00 +0.000 C BRANCH 50 51 ATOM 51 C LIG 1 -1.703 -0.669 -1.318 0.00 0.00 +0.002 C BRANCH 51 52 ATOM 52 C LIG 1 -0.716 -1.236 -2.338 0.00 0.00 +0.019 C BRANCH 52 53 ATOM 53 C LIG 1 -0.096 -0.131 -3.180 0.00 0.00 +0.104 C BRANCH 53 55 ATOM 54 C LIG 1 1.548 0.061 -5.080 0.00 0.00 +0.243 C ATOM 55 N LIG 1 0.862 -0.661 -4.132 0.00 0.00 -0.313 N ATOM 56 H LIG 1 1.369 -1.498 -3.868 0.00 0.00 +0.149 HD ATOM 57 O LIG 1 2.550 -0.454 -5.582 0.00 0.00 -0.273 OA BRANCH 54 60 ATOM 58 N LIG 1 -0.569 2.521 -7.149 0.00 0.00 -0.296 NA ATOM 59 C LIG 1 -0.179 1.322 -6.400 0.00 0.00 +0.125 C ATOM 60 C LIG 1 1.039 1.464 -5.461 0.00 0.00 +0.217 C ATOM 61 O LIG 1 2.120 2.268 -5.963 0.00 0.00 -0.365 OA ATOM 62 C LIG 1 1.883 2.790 -7.272 0.00 0.00 +0.176 C ATOM 63 C LIG 1 0.515 3.481 -7.341 0.00 0.00 +0.112 C BRANCH 58 64 ATOM 64 C LIG 1 -1.891 3.080 -6.840 0.00 0.00 +0.104 C BRANCH 64 70 ATOM 65 C LIG 1 -5.115 2.164 -3.160 0.00 0.00 +0.025 C ATOM 66 C LIG 1 -4.010 2.533 -4.150 0.00 0.00 +0.065 C ATOM 67 N LIG 1 -4.553 3.431 -5.188 0.00 0.00 -0.311 NA ATOM 68 H LIG 1 -5.404 3.890 -4.862 0.00 0.00 +0.122 HD ATOM 69 C LIG 1 -3.584 4.483 -5.560 0.00 0.00 +0.101 C ATOM 70 C LIG 1 -2.093 4.024 -5.602 0.00 0.00 +0.085 C ATOM 71 N LIG 1 -1.656 3.392 -4.330 0.00 0.00 -0.287 NA ATOM 72 C LIG 1 -2.769 3.104 -3.411 0.00 0.00 +0.103 C BRANCH 71 73 ATOM 73 C LIG 1 -0.540 4.086 -3.659 0.00 0.00 +0.181 C BRANCH 73 74 ATOM 74 C LIG 1 -0.812 5.521 -3.165 0.00 0.00 +0.234 C ATOM 75 N LIG 1 0.144 5.997 -2.283 0.00 0.00 -0.268 N ATOM 76 C LIG 1 0.421 5.438 -1.065 0.00 0.00 +0.057 A ATOM 77 C LIG 1 1.633 5.774 -0.625 0.00 0.00 +0.048 A ATOM 78 N LIG 1 2.111 5.282 0.553 0.00 0.00 -0.324 N ATOM 79 H LIG 1 3.045 5.500 0.865 0.00 0.00 +0.169 HD ATOM 80 C LIG 1 1.390 4.392 1.328 0.00 0.00 +0.253 A ATOM 81 C LIG 1 -0.027 4.107 0.892 0.00 0.00 +0.023 A ATOM 82 O LIG 1 1.882 3.859 2.321 0.00 0.00 -0.268 OA ATOM 83 C LIG 1 2.356 6.680 -1.585 0.00 0.00 +0.023 C ATOM 84 C LIG 1 3.752 6.175 -1.952 0.00 0.00 +0.019 C ATOM 85 C LIG 1 2.427 8.118 -1.057 0.00 0.00 +0.019 C ATOM 86 C LIG 1 -0.454 4.625 -0.279 0.00 0.00 +0.034 A ATOM 87 C LIG 1 1.389 6.592 -2.804 0.00 0.00 +0.126 C ATOM 88 O LIG 1 -1.714 6.245 -3.590 0.00 0.00 -0.274 OA BRANCH 81 89 ATOM 89 C LIG 1 -0.853 3.271 1.839 0.00 0.00 +0.075 C BRANCH 89 90 ATOM 90 C LIG 1 -2.352 3.439 1.700 0.00 0.00 -0.043 A ATOM 91 C LIG 1 -3.094 2.611 0.847 0.00 0.00 +0.007 A ATOM 92 C LIG 1 -4.469 2.796 0.697 0.00 0.00 +0.038 A ATOM 93 C LIG 1 -5.101 3.811 1.404 0.00 0.00 +0.123 A ATOM 94 F LIG 1 -6.425 3.971 1.285 0.00 0.00 -0.205 F ATOM 95 C LIG 1 -4.384 4.656 2.243 0.00 0.00 +0.038 A ATOM 96 C LIG 1 -3.007 4.473 2.390 0.00 0.00 +0.007 A ENDBRANCH 89 90 ENDBRANCH 81 89 ENDBRANCH 73 74 ENDBRANCH 71 73 ENDBRANCH 64 70 ENDBRANCH 58 64 ENDBRANCH 54 60 ENDBRANCH 53 55 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 1 50 TORSDOF 25