REMARK Name = BDB042265 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.105 -0.956 2.657 0.00 0.00 +0.125 A ATOM 2 C LIG 1 -0.056 -1.408 1.852 0.00 0.00 +0.091 A ATOM 3 C LIG 1 1.270 -1.290 2.285 0.00 0.00 +0.125 A ATOM 4 C LIG 1 1.540 -0.735 3.537 0.00 0.00 +0.064 A ATOM 5 C LIG 1 0.498 -0.290 4.353 0.00 0.00 +0.059 A ATOM 6 C LIG 1 -0.821 -0.405 3.910 0.00 0.00 +0.064 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 0.783 0.273 5.642 0.00 0.00 +0.099 C ATOM 8 N LIG 1 1.011 0.729 6.689 0.00 0.00 -0.191 NA ENDBRANCH 5 7 BRANCH 3 9 ATOM 9 O LIG 1 2.385 -1.673 1.591 0.00 0.00 -0.489 OA BRANCH 9 10 ATOM 10 C LIG 1 2.213 -2.097 0.238 0.00 0.00 +0.261 C BRANCH 10 11 ATOM 11 C LIG 1 3.569 -2.089 -0.485 0.00 0.00 +0.170 C ATOM 12 O LIG 1 3.346 -2.593 -1.822 0.00 0.00 -0.371 OA ATOM 13 C LIG 1 4.248 -2.062 -2.795 0.00 0.00 +0.175 C ATOM 14 C LIG 1 5.597 -1.644 -2.199 0.00 0.00 +0.112 C ATOM 15 N LIG 1 5.484 -0.563 -1.199 0.00 0.00 -0.296 NA ATOM 16 C LIG 1 4.181 -0.665 -0.479 0.00 0.00 +0.119 C BRANCH 15 17 ATOM 17 C LIG 1 5.657 0.788 -1.786 0.00 0.00 +0.104 C BRANCH 17 18 ATOM 18 C LIG 1 6.514 1.797 -0.943 0.00 0.00 +0.085 C ATOM 19 N LIG 1 7.950 1.413 -0.733 0.00 0.00 -0.287 NA ATOM 20 C LIG 1 8.620 2.494 0.042 0.00 0.00 +0.103 C ATOM 21 C LIG 1 7.902 2.818 1.377 0.00 0.00 +0.065 C ATOM 22 C LIG 1 8.595 3.976 2.094 0.00 0.00 +0.025 C ATOM 23 N LIG 1 6.486 3.170 1.171 0.00 0.00 -0.311 NA ATOM 24 H LIG 1 6.034 3.270 2.077 0.00 0.00 +0.122 HD ATOM 25 C LIG 1 5.825 2.091 0.421 0.00 0.00 +0.101 C BRANCH 19 26 ATOM 26 C LIG 1 8.648 1.196 -2.023 0.00 0.00 +0.181 C BRANCH 26 27 ATOM 27 C LIG 1 10.141 0.866 -1.853 0.00 0.00 +0.234 C ATOM 28 N LIG 1 10.456 -0.384 -1.337 0.00 0.00 -0.268 N ATOM 29 C LIG 1 11.716 -0.915 -1.177 0.00 0.00 +0.057 A ATOM 30 C LIG 1 11.675 -2.131 -0.621 0.00 0.00 +0.048 A ATOM 31 N LIG 1 12.811 -2.851 -0.383 0.00 0.00 -0.324 N ATOM 32 H LIG 1 12.777 -3.769 0.040 0.00 0.00 +0.169 HD ATOM 33 C LIG 1 14.068 -2.384 -0.703 0.00 0.00 +0.253 A ATOM 34 C LIG 1 14.131 -1.021 -1.331 0.00 0.00 +0.023 A ATOM 35 O LIG 1 15.069 -3.061 -0.494 0.00 0.00 -0.268 OA ATOM 36 C LIG 1 10.278 -2.585 -0.308 0.00 0.00 +0.023 C ATOM 37 C LIG 1 9.901 -3.862 -1.068 0.00 0.00 +0.019 C ATOM 38 C LIG 1 10.070 -2.766 1.200 0.00 0.00 +0.019 C ATOM 39 C LIG 1 12.983 -0.347 -1.552 0.00 0.00 +0.034 A ATOM 40 C LIG 1 9.465 -1.368 -0.837 0.00 0.00 +0.126 C ATOM 41 O LIG 1 10.982 1.705 -2.186 0.00 0.00 -0.274 OA BRANCH 34 42 ATOM 42 C LIG 1 15.477 -0.512 -1.755 0.00 0.00 +0.075 C BRANCH 42 43 ATOM 43 C LIG 1 16.212 0.237 -0.665 0.00 0.00 -0.043 A ATOM 44 C LIG 1 16.045 1.623 -0.531 0.00 0.00 +0.007 A ATOM 45 C LIG 1 16.717 2.321 0.473 0.00 0.00 +0.038 A ATOM 46 C LIG 1 17.547 1.634 1.348 0.00 0.00 +0.123 A ATOM 47 F LIG 1 18.195 2.308 2.308 0.00 0.00 -0.205 F ATOM 48 C LIG 1 17.715 0.259 1.246 0.00 0.00 +0.038 A ATOM 49 C LIG 1 17.044 -0.442 0.242 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 10 11 ENDBRANCH 9 10 ENDBRANCH 3 9 BRANCH 1 50 ATOM 50 O LIG 1 -2.439 -0.996 2.360 0.00 0.00 -0.489 OA BRANCH 50 51 ATOM 51 C LIG 1 -2.848 -1.276 1.021 0.00 0.00 +0.261 C BRANCH 51 54 ATOM 52 N LIG 1 -4.746 1.452 0.550 0.00 0.00 -0.296 NA ATOM 53 C LIG 1 -3.285 1.274 0.628 0.00 0.00 +0.119 C ATOM 54 C LIG 1 -2.718 -0.059 0.086 0.00 0.00 +0.170 C ATOM 55 O LIG 1 -3.235 -0.358 -1.224 0.00 0.00 -0.371 OA ATOM 56 C LIG 1 -4.666 -0.279 -1.290 0.00 0.00 +0.175 C ATOM 57 C LIG 1 -5.195 1.081 -0.808 0.00 0.00 +0.112 C BRANCH 52 58 ATOM 58 C LIG 1 -5.474 0.750 1.623 0.00 0.00 +0.104 C BRANCH 58 64 ATOM 59 C LIG 1 -8.704 4.965 0.849 0.00 0.00 +0.025 C ATOM 60 C LIG 1 -7.884 3.699 0.613 0.00 0.00 +0.065 C ATOM 61 N LIG 1 -6.595 3.826 1.333 0.00 0.00 -0.311 NA ATOM 62 H LIG 1 -5.872 3.446 0.702 0.00 0.00 +0.122 HD ATOM 63 C LIG 1 -6.582 2.913 2.486 0.00 0.00 +0.101 C ATOM 64 C LIG 1 -6.813 1.419 2.087 0.00 0.00 +0.085 C ATOM 65 N LIG 1 -7.882 1.227 1.065 0.00 0.00 -0.287 NA ATOM 66 C LIG 1 -8.725 2.437 0.962 0.00 0.00 +0.103 C BRANCH 65 67 ATOM 67 C LIG 1 -8.682 0.016 1.348 0.00 0.00 +0.181 C BRANCH 67 68 ATOM 68 C LIG 1 -9.639 -0.354 0.191 0.00 0.00 +0.234 C ATOM 69 N LIG 1 -10.706 -1.178 0.550 0.00 0.00 -0.268 N ATOM 70 C LIG 1 -11.789 -1.507 -0.231 0.00 0.00 +0.057 A ATOM 71 C LIG 1 -12.601 -2.374 0.384 0.00 0.00 +0.048 A ATOM 72 N LIG 1 -13.765 -2.801 -0.191 0.00 0.00 -0.324 N ATOM 73 H LIG 1 -14.369 -3.463 0.278 0.00 0.00 +0.169 HD ATOM 74 C LIG 1 -14.194 -2.355 -1.424 0.00 0.00 +0.253 A ATOM 75 C LIG 1 -13.297 -1.366 -2.118 0.00 0.00 +0.023 A ATOM 76 O LIG 1 -15.247 -2.750 -1.914 0.00 0.00 -0.268 OA ATOM 77 C LIG 1 -12.090 -2.795 1.728 0.00 0.00 +0.023 C ATOM 78 C LIG 1 -11.653 -4.262 1.719 0.00 0.00 +0.019 C ATOM 79 C LIG 1 -13.102 -2.549 2.848 0.00 0.00 +0.019 C ATOM 80 C LIG 1 -12.138 -1.003 -1.529 0.00 0.00 +0.034 A ATOM 81 C LIG 1 -10.864 -1.849 1.864 0.00 0.00 +0.126 C ATOM 82 O LIG 1 -9.447 0.037 -0.963 0.00 0.00 -0.274 OA BRANCH 75 83 ATOM 83 C LIG 1 -13.738 -0.863 -3.465 0.00 0.00 +0.075 C BRANCH 83 84 ATOM 84 C LIG 1 -14.546 0.413 -3.372 0.00 0.00 -0.043 A ATOM 85 C LIG 1 -15.945 0.372 -3.248 0.00 0.00 +0.007 A ATOM 86 C LIG 1 -16.680 1.559 -3.140 0.00 0.00 +0.038 A ATOM 87 C LIG 1 -16.019 2.782 -3.139 0.00 0.00 +0.123 A ATOM 88 F LIG 1 -16.729 3.913 -3.026 0.00 0.00 -0.205 F ATOM 89 C LIG 1 -14.634 2.842 -3.249 0.00 0.00 +0.038 A ATOM 90 C LIG 1 -13.897 1.661 -3.366 0.00 0.00 +0.007 A ENDBRANCH 83 84 ENDBRANCH 75 83 ENDBRANCH 67 68 ENDBRANCH 65 67 ENDBRANCH 58 64 ENDBRANCH 52 58 ENDBRANCH 51 54 ENDBRANCH 50 51 ENDBRANCH 1 50 TORSDOF 19