REMARK Name = BDB042253 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.890 -0.342 -0.926 0.00 0.00 +0.002 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.089 -0.542 0.365 0.00 0.00 +0.002 C BRANCH 2 3 ATOM 3 C LIG 1 0.722 0.712 0.710 0.00 0.00 +0.028 C BRANCH 3 4 ATOM 4 C LIG 1 1.458 0.574 2.043 0.00 0.00 +0.160 C BRANCH 4 5 ATOM 5 O LIG 1 2.381 -0.510 2.072 0.00 0.00 -0.377 OA BRANCH 5 6 ATOM 6 C LIG 1 3.554 -0.366 1.264 0.00 0.00 +0.192 C BRANCH 6 7 ATOM 7 C LIG 1 4.486 0.802 1.651 0.00 0.00 +0.158 C ATOM 8 O LIG 1 4.923 0.626 3.013 0.00 0.00 -0.372 OA ATOM 9 C LIG 1 6.212 1.194 3.281 0.00 0.00 +0.175 C ATOM 10 C LIG 1 6.561 2.373 2.363 0.00 0.00 +0.112 C ATOM 11 N LIG 1 6.564 2.020 0.927 0.00 0.00 -0.296 NA ATOM 12 C LIG 1 5.683 0.857 0.676 0.00 0.00 +0.118 C BRANCH 11 13 ATOM 13 C LIG 1 7.930 1.804 0.414 0.00 0.00 +0.104 C BRANCH 13 14 ATOM 14 C LIG 1 8.025 1.590 -1.130 0.00 0.00 +0.085 C ATOM 15 N LIG 1 9.436 1.217 -1.476 0.00 0.00 -0.287 NA ATOM 16 C LIG 1 9.771 1.707 -2.831 0.00 0.00 +0.103 C ATOM 17 C LIG 1 9.679 3.256 -2.916 0.00 0.00 +0.065 C ATOM 18 C LIG 1 9.582 3.720 -4.368 0.00 0.00 +0.025 C ATOM 19 N LIG 1 8.570 3.860 -2.140 0.00 0.00 -0.311 NA ATOM 20 H LIG 1 8.949 4.114 -1.225 0.00 0.00 +0.122 HD ATOM 21 C LIG 1 7.520 2.856 -1.897 0.00 0.00 +0.101 C BRANCH 15 22 ATOM 22 C LIG 1 9.626 -0.249 -1.380 0.00 0.00 +0.181 C BRANCH 22 23 ATOM 23 C LIG 1 11.098 -0.662 -1.546 0.00 0.00 +0.234 C ATOM 24 N LIG 1 11.970 -0.323 -0.520 0.00 0.00 -0.268 N ATOM 25 C LIG 1 13.303 -0.648 -0.435 0.00 0.00 +0.057 A ATOM 26 C LIG 1 13.861 -0.170 0.683 0.00 0.00 +0.048 A ATOM 27 N LIG 1 15.175 -0.393 0.985 0.00 0.00 -0.324 N ATOM 28 H LIG 1 15.584 -0.041 1.841 0.00 0.00 +0.169 HD ATOM 29 C LIG 1 16.008 -1.141 0.177 0.00 0.00 +0.253 A ATOM 30 C LIG 1 15.395 -1.679 -1.087 0.00 0.00 +0.023 A ATOM 31 O LIG 1 17.180 -1.341 0.479 0.00 0.00 -0.268 OA ATOM 32 C LIG 1 12.893 0.590 1.542 0.00 0.00 +0.023 C ATOM 33 C LIG 1 12.694 -0.081 2.905 0.00 0.00 +0.019 C ATOM 34 C LIG 1 13.311 2.053 1.715 0.00 0.00 +0.019 C ATOM 35 C LIG 1 14.100 -1.409 -1.357 0.00 0.00 +0.034 A ATOM 36 C LIG 1 11.608 0.478 0.675 0.00 0.00 +0.126 C ATOM 37 O LIG 1 11.426 -1.287 -2.558 0.00 0.00 -0.274 OA BRANCH 30 38 ATOM 38 C LIG 1 16.290 -2.453 -2.013 0.00 0.00 +0.075 C BRANCH 38 39 ATOM 39 C LIG 1 16.264 -3.942 -1.751 0.00 0.00 -0.043 A ATOM 40 C LIG 1 15.348 -4.766 -2.427 0.00 0.00 +0.007 A ATOM 41 C LIG 1 15.307 -6.138 -2.171 0.00 0.00 +0.038 A ATOM 42 C LIG 1 16.181 -6.684 -1.240 0.00 0.00 +0.123 A ATOM 43 F LIG 1 16.137 -8.000 -0.990 0.00 0.00 -0.205 F ATOM 44 C LIG 1 17.090 -5.887 -0.552 0.00 0.00 +0.038 A ATOM 45 C LIG 1 17.132 -4.515 -0.807 0.00 0.00 +0.007 A ENDBRANCH 38 39 ENDBRANCH 30 38 ENDBRANCH 22 23 ENDBRANCH 15 22 ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 46 ATOM 46 C LIG 1 -1.855 -1.494 -1.231 0.00 0.00 +0.028 C BRANCH 46 47 ATOM 47 C LIG 1 -3.014 -1.678 -0.245 0.00 0.00 +0.160 C BRANCH 47 48 ATOM 48 O LIG 1 -3.976 -0.627 -0.357 0.00 0.00 -0.377 OA BRANCH 48 49 ATOM 49 C LIG 1 -3.776 0.457 0.546 0.00 0.00 +0.192 C BRANCH 49 52 ATOM 50 N LIG 1 -6.825 1.966 1.444 0.00 0.00 -0.296 NA ATOM 51 C LIG 1 -6.273 0.608 1.255 0.00 0.00 +0.118 C ATOM 52 C LIG 1 -4.793 0.432 1.698 0.00 0.00 +0.158 C ATOM 53 O LIG 1 -4.424 1.385 2.705 0.00 0.00 -0.372 OA ATOM 54 C LIG 1 -4.651 2.751 2.323 0.00 0.00 +0.175 C ATOM 55 C LIG 1 -5.776 2.970 1.293 0.00 0.00 +0.112 C BRANCH 50 56 ATOM 56 C LIG 1 -7.990 2.241 0.586 0.00 0.00 +0.104 C BRANCH 56 62 ATOM 57 C LIG 1 -12.653 2.743 2.144 0.00 0.00 +0.025 C ATOM 58 C LIG 1 -11.386 3.437 1.633 0.00 0.00 +0.065 C ATOM 59 N LIG 1 -10.266 3.266 2.573 0.00 0.00 -0.311 NA ATOM 60 H LIG 1 -10.581 3.424 3.530 0.00 0.00 +0.122 HD ATOM 61 C LIG 1 -9.691 1.910 2.478 0.00 0.00 +0.101 C ATOM 62 C LIG 1 -9.284 1.485 1.032 0.00 0.00 +0.085 C ATOM 63 N LIG 1 -10.467 1.617 0.129 0.00 0.00 -0.287 NA ATOM 64 C LIG 1 -11.022 2.983 0.191 0.00 0.00 +0.103 C BRANCH 63 65 ATOM 65 C LIG 1 -10.231 1.209 -1.269 0.00 0.00 +0.181 C BRANCH 65 66 ATOM 66 C LIG 1 -9.698 -0.218 -1.398 0.00 0.00 +0.234 C ATOM 67 N LIG 1 -10.409 -1.303 -0.917 0.00 0.00 -0.268 N ATOM 68 C LIG 1 -11.669 -1.460 -0.392 0.00 0.00 +0.057 A ATOM 69 C LIG 1 -11.845 -2.708 0.064 0.00 0.00 +0.048 A ATOM 70 N LIG 1 -13.010 -3.110 0.654 0.00 0.00 -0.324 N ATOM 71 H LIG 1 -13.108 -4.042 1.033 0.00 0.00 +0.169 HD ATOM 72 C LIG 1 -14.084 -2.267 0.835 0.00 0.00 +0.253 A ATOM 73 C LIG 1 -13.937 -0.889 0.259 0.00 0.00 +0.023 A ATOM 74 O LIG 1 -15.089 -2.627 1.441 0.00 0.00 -0.268 OA ATOM 75 C LIG 1 -10.640 -3.582 -0.118 0.00 0.00 +0.023 C ATOM 76 C LIG 1 -10.950 -4.851 -0.917 0.00 0.00 +0.019 C ATOM 77 C LIG 1 -9.999 -3.938 1.228 0.00 0.00 +0.019 C ATOM 78 C LIG 1 -12.763 -0.533 -0.306 0.00 0.00 +0.034 A ATOM 79 C LIG 1 -9.735 -2.620 -0.926 0.00 0.00 +0.126 C ATOM 80 O LIG 1 -8.594 -0.386 -1.940 0.00 0.00 -0.274 OA BRANCH 73 81 ATOM 81 C LIG 1 -15.111 0.038 0.380 0.00 0.00 +0.075 C BRANCH 81 82 ATOM 82 C LIG 1 -16.130 -0.145 -0.723 0.00 0.00 -0.043 A ATOM 83 C LIG 1 -15.986 0.531 -1.946 0.00 0.00 +0.007 A ATOM 84 C LIG 1 -16.919 0.347 -2.969 0.00 0.00 +0.038 A ATOM 85 C LIG 1 -17.992 -0.514 -2.771 0.00 0.00 +0.123 A ATOM 86 F LIG 1 -18.887 -0.692 -3.752 0.00 0.00 -0.205 F ATOM 87 C LIG 1 -18.151 -1.197 -1.572 0.00 0.00 +0.038 A ATOM 88 C LIG 1 -17.219 -1.016 -0.548 0.00 0.00 +0.007 A ENDBRANCH 81 82 ENDBRANCH 73 81 ENDBRANCH 65 66 ENDBRANCH 63 65 ENDBRANCH 56 62 ENDBRANCH 50 56 ENDBRANCH 49 52 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 23