REMARK Name = BDB042333 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.359 2.373 0.169 0.00 0.00 +0.124 A ATOM 2 C LIG 1 0.618 1.297 -0.326 0.00 0.00 +0.091 A ATOM 3 C LIG 1 -0.693 1.486 -0.791 0.00 0.00 +0.124 A ATOM 4 C LIG 1 -1.242 2.770 -0.769 0.00 0.00 +0.046 A ATOM 5 C LIG 1 -0.508 3.846 -0.267 0.00 0.00 +0.007 A ATOM 6 C LIG 1 0.782 3.643 0.210 0.00 0.00 +0.046 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 -1.320 0.347 -1.220 0.00 0.00 -0.489 OA BRANCH 7 8 ATOM 8 C LIG 1 -2.683 0.421 -1.661 0.00 0.00 +0.261 C BRANCH 8 9 ATOM 9 C LIG 1 -3.678 0.204 -0.506 0.00 0.00 +0.170 C ATOM 10 O LIG 1 -3.601 1.288 0.429 0.00 0.00 -0.371 OA ATOM 11 C LIG 1 -4.412 1.051 1.586 0.00 0.00 +0.175 C ATOM 12 C LIG 1 -5.696 0.258 1.270 0.00 0.00 +0.112 C ATOM 13 N LIG 1 -6.212 0.461 -0.101 0.00 0.00 -0.296 NA ATOM 14 C LIG 1 -5.129 0.084 -1.054 0.00 0.00 +0.119 C BRANCH 13 15 ATOM 15 C LIG 1 -6.602 1.881 -0.351 0.00 0.00 +0.104 C BRANCH 15 16 ATOM 16 C LIG 1 -7.728 2.496 0.554 0.00 0.00 +0.085 C ATOM 17 N LIG 1 -9.116 2.009 0.340 0.00 0.00 -0.287 NA ATOM 18 C LIG 1 -9.653 2.472 -0.956 0.00 0.00 +0.103 C ATOM 19 C LIG 1 -9.566 4.012 -1.144 0.00 0.00 +0.065 C ATOM 20 C LIG 1 -10.623 4.740 -0.303 0.00 0.00 +0.025 C ATOM 21 N LIG 1 -8.208 4.540 -0.884 0.00 0.00 -0.311 NA ATOM 22 H LIG 1 -8.247 5.560 -0.861 0.00 0.00 +0.122 HD ATOM 23 C LIG 1 -7.702 4.050 0.409 0.00 0.00 +0.101 C BRANCH 17 24 ATOM 24 C LIG 1 -9.262 0.553 0.502 0.00 0.00 +0.181 C BRANCH 24 25 ATOM 25 C LIG 1 -10.744 0.150 0.685 0.00 0.00 +0.234 C ATOM 26 N LIG 1 -11.091 -1.100 0.193 0.00 0.00 -0.268 N ATOM 27 C LIG 1 -12.395 -1.625 0.148 0.00 0.00 +0.060 A ATOM 28 C LIG 1 -12.390 -2.919 -0.360 0.00 0.00 +0.070 A ATOM 29 N LIG 1 -13.485 -3.680 -0.547 0.00 0.00 -0.256 NA ATOM 30 C LIG 1 -14.656 -3.081 -0.208 0.00 0.00 +0.134 A ATOM 31 C LIG 1 -14.785 -1.786 0.330 0.00 0.00 +0.054 A ATOM 32 C LIG 1 -10.982 -3.397 -0.639 0.00 0.00 +0.025 C ATOM 33 C LIG 1 -10.828 -3.909 -2.073 0.00 0.00 +0.019 C ATOM 34 C LIG 1 -10.580 -4.478 0.370 0.00 0.00 +0.019 C ATOM 35 C LIG 1 -13.601 -1.050 0.506 0.00 0.00 +0.050 A ATOM 36 C LIG 1 -10.179 -2.091 -0.414 0.00 0.00 +0.126 C ATOM 37 O LIG 1 -11.544 0.894 1.257 0.00 0.00 -0.274 OA BRANCH 31 38 ATOM 38 N LIG 1 -16.058 -1.246 0.666 0.00 0.00 -0.302 N ATOM 39 C LIG 1 -16.751 -2.044 1.690 0.00 0.00 +0.135 C BRANCH 38 40 ATOM 40 C LIG 1 -16.404 0.127 0.575 0.00 0.00 +0.034 A ATOM 41 C LIG 1 -15.997 0.870 -0.553 0.00 0.00 +0.026 A ATOM 42 C LIG 1 -16.311 2.227 -0.693 0.00 0.00 +0.040 A ATOM 43 C LIG 1 -17.053 2.859 0.292 0.00 0.00 +0.124 A ATOM 44 F LIG 1 -17.364 4.155 0.161 0.00 0.00 -0.205 F ATOM 45 C LIG 1 -17.487 2.159 1.408 0.00 0.00 +0.040 A ATOM 46 C LIG 1 -17.163 0.804 1.547 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 2.625 2.310 0.673 0.00 0.00 -0.489 OA BRANCH 47 48 ATOM 48 C LIG 1 3.464 1.247 0.199 0.00 0.00 +0.261 C BRANCH 48 51 ATOM 49 N LIG 1 7.322 1.133 0.166 0.00 0.00 -0.296 NA ATOM 50 C LIG 1 5.935 0.694 -0.114 0.00 0.00 +0.119 C ATOM 51 C LIG 1 4.905 1.584 0.611 0.00 0.00 +0.170 C ATOM 52 O LIG 1 5.020 1.429 2.042 0.00 0.00 -0.371 OA ATOM 53 C LIG 1 6.373 1.293 2.495 0.00 0.00 +0.175 C ATOM 54 C LIG 1 7.423 1.781 1.489 0.00 0.00 +0.112 C BRANCH 49 55 ATOM 55 C LIG 1 8.314 0.059 -0.011 0.00 0.00 +0.104 C BRANCH 55 61 ATOM 56 C LIG 1 10.443 -0.914 -5.303 0.00 0.00 +0.025 C ATOM 57 C LIG 1 10.196 -0.559 -3.838 0.00 0.00 +0.065 C ATOM 58 N LIG 1 9.159 0.482 -3.771 0.00 0.00 -0.311 NA ATOM 59 H LIG 1 8.300 0.112 -4.170 0.00 0.00 +0.122 HD ATOM 60 C LIG 1 8.907 0.802 -2.356 0.00 0.00 +0.101 C ATOM 61 C LIG 1 8.504 -0.430 -1.484 0.00 0.00 +0.085 C ATOM 62 N LIG 1 9.509 -1.538 -1.602 0.00 0.00 -0.287 NA ATOM 63 C LIG 1 9.787 -1.817 -3.034 0.00 0.00 +0.103 C BRANCH 62 64 ATOM 64 C LIG 1 9.051 -2.775 -0.919 0.00 0.00 +0.181 C BRANCH 64 65 ATOM 65 C LIG 1 10.030 -3.945 -1.063 0.00 0.00 +0.234 C ATOM 66 N LIG 1 11.320 -3.873 -0.581 0.00 0.00 -0.268 N ATOM 67 C LIG 1 11.983 -2.934 0.224 0.00 0.00 +0.060 A ATOM 68 C LIG 1 13.343 -3.232 0.297 0.00 0.00 +0.070 A ATOM 69 N LIG 1 14.267 -2.514 0.967 0.00 0.00 -0.256 NA ATOM 70 C LIG 1 13.784 -1.427 1.613 0.00 0.00 +0.134 A ATOM 71 C LIG 1 12.433 -1.046 1.638 0.00 0.00 +0.054 A ATOM 72 C LIG 1 13.688 -4.449 -0.534 0.00 0.00 +0.025 C ATOM 73 C LIG 1 14.474 -4.032 -1.782 0.00 0.00 +0.019 C ATOM 74 C LIG 1 14.461 -5.494 0.274 0.00 0.00 +0.019 C ATOM 75 C LIG 1 11.520 -1.840 0.926 0.00 0.00 +0.050 A ATOM 76 C LIG 1 12.274 -4.948 -0.903 0.00 0.00 +0.126 C ATOM 77 O LIG 1 9.642 -4.965 -1.653 0.00 0.00 -0.274 OA BRANCH 71 78 ATOM 78 N LIG 1 11.974 0.095 2.354 0.00 0.00 -0.302 N ATOM 79 C LIG 1 11.394 -0.297 3.645 0.00 0.00 +0.135 C BRANCH 78 80 ATOM 80 C LIG 1 12.585 1.371 2.260 0.00 0.00 +0.034 A ATOM 81 C LIG 1 12.708 2.260 3.342 0.00 0.00 +0.026 A ATOM 82 C LIG 1 13.302 3.519 3.185 0.00 0.00 +0.040 A ATOM 83 C LIG 1 13.768 3.911 1.938 0.00 0.00 +0.124 A ATOM 84 F LIG 1 14.330 5.119 1.789 0.00 0.00 -0.205 F ATOM 85 C LIG 1 13.655 3.067 0.846 0.00 0.00 +0.040 A ATOM 86 C LIG 1 13.067 1.809 1.008 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