REMARK Name = BDB042341 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.137 -1.791 0.165 0.00 0.00 +0.124 A ATOM 2 C LIG 1 0.318 -1.222 1.148 0.00 0.00 +0.091 A ATOM 3 C LIG 1 -0.242 -2.016 2.147 0.00 0.00 +0.124 A ATOM 4 C LIG 1 0.055 -3.377 2.199 0.00 0.00 +0.046 A ATOM 5 C LIG 1 0.874 -3.950 1.228 0.00 0.00 +0.007 A ATOM 6 C LIG 1 1.410 -3.159 0.209 0.00 0.00 +0.046 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 -1.061 -1.550 3.137 0.00 0.00 -0.489 OA BRANCH 7 8 ATOM 8 C LIG 1 -2.081 -0.622 2.733 0.00 0.00 +0.261 C BRANCH 8 9 ATOM 9 C LIG 1 -3.127 -1.243 1.792 0.00 0.00 +0.170 C ATOM 10 O LIG 1 -3.777 -2.335 2.473 0.00 0.00 -0.371 OA ATOM 11 C LIG 1 -4.726 -2.953 1.596 0.00 0.00 +0.175 C ATOM 12 C LIG 1 -5.800 -1.952 1.138 0.00 0.00 +0.112 C ATOM 13 N LIG 1 -5.217 -0.750 0.493 0.00 0.00 -0.296 NA ATOM 14 C LIG 1 -4.179 -0.186 1.388 0.00 0.00 +0.119 C BRANCH 13 15 ATOM 15 C LIG 1 -6.243 0.276 0.200 0.00 0.00 +0.104 C BRANCH 15 16 ATOM 16 C LIG 1 -7.354 -0.069 -0.857 0.00 0.00 +0.085 C ATOM 17 N LIG 1 -8.339 -1.113 -0.451 0.00 0.00 -0.287 NA ATOM 18 C LIG 1 -9.220 -1.474 -1.580 0.00 0.00 +0.103 C ATOM 19 C LIG 1 -8.450 -1.841 -2.871 0.00 0.00 +0.065 C ATOM 20 C LIG 1 -9.426 -2.167 -4.001 0.00 0.00 +0.025 C ATOM 21 N LIG 1 -7.584 -0.730 -3.297 0.00 0.00 -0.311 NA ATOM 22 H LIG 1 -7.047 -1.014 -4.118 0.00 0.00 +0.122 HD ATOM 23 C LIG 1 -6.648 -0.419 -2.203 0.00 0.00 +0.101 C BRANCH 17 24 ATOM 24 C LIG 1 -9.125 -0.747 0.746 0.00 0.00 +0.181 C BRANCH 24 25 ATOM 25 C LIG 1 -9.764 -1.986 1.385 0.00 0.00 +0.234 C ATOM 26 N LIG 1 -11.123 -2.062 1.602 0.00 0.00 -0.268 N ATOM 27 C LIG 1 -12.226 -1.327 1.140 0.00 0.00 +0.058 A ATOM 28 C LIG 1 -13.385 -1.743 1.792 0.00 0.00 +0.070 A ATOM 29 N LIG 1 -14.620 -1.242 1.592 0.00 0.00 -0.257 NA ATOM 30 C LIG 1 -14.708 -0.275 0.654 0.00 0.00 +0.115 A ATOM 31 C LIG 1 -13.624 0.202 -0.091 0.00 0.00 -0.023 A ATOM 32 C LIG 1 -13.096 -2.820 2.814 0.00 0.00 +0.025 C ATOM 33 C LIG 1 -13.194 -2.246 4.233 0.00 0.00 +0.019 C ATOM 34 C LIG 1 -14.015 -4.030 2.653 0.00 0.00 +0.019 C ATOM 35 C LIG 1 -12.353 -0.351 0.171 0.00 0.00 +0.030 A ATOM 36 C LIG 1 -11.638 -3.160 2.446 0.00 0.00 +0.126 C ATOM 37 O LIG 1 -9.029 -2.902 1.782 0.00 0.00 -0.274 OA BRANCH 31 38 ATOM 38 C LIG 1 -13.750 1.262 -1.163 0.00 0.00 +0.072 C BRANCH 38 39 ATOM 39 C LIG 1 -15.111 1.903 -1.348 0.00 0.00 -0.029 A ATOM 40 C LIG 1 -15.505 3.098 -0.701 0.00 0.00 +0.065 A ATOM 41 C LIG 1 -16.770 3.652 -0.949 0.00 0.00 +0.053 A ATOM 42 C LIG 1 -17.649 3.007 -1.807 0.00 0.00 +0.124 A ATOM 43 F LIG 1 -18.861 3.533 -2.027 0.00 0.00 -0.205 F ATOM 44 C LIG 1 -17.294 1.825 -2.440 0.00 0.00 +0.038 A ATOM 45 C LIG 1 -16.030 1.277 -2.217 0.00 0.00 +0.007 A BRANCH 40 46 ATOM 46 C LIG 1 -14.644 3.861 0.237 0.00 0.00 +0.339 C ATOM 47 O LIG 1 -14.554 5.077 0.232 0.00 0.00 -0.245 OA BRANCH 46 48 ATOM 48 O LIG 1 -14.052 3.012 1.110 0.00 0.00 -0.464 OA ATOM 49 C LIG 1 -13.258 3.655 2.108 0.00 0.00 +0.280 C ENDBRANCH 46 48 ENDBRANCH 40 46 ENDBRANCH 38 39 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 50 ATOM 50 O LIG 1 1.617 -0.900 -0.758 0.00 0.00 -0.489 OA BRANCH 50 51 ATOM 51 C LIG 1 2.306 -1.410 -1.901 0.00 0.00 +0.261 C BRANCH 51 54 ATOM 52 N LIG 1 5.592 0.160 -2.109 0.00 0.00 -0.296 NA ATOM 53 C LIG 1 4.521 -0.284 -1.202 0.00 0.00 +0.119 C ATOM 54 C LIG 1 3.811 -1.595 -1.644 0.00 0.00 +0.170 C ATOM 55 O LIG 1 4.435 -2.239 -2.762 0.00 0.00 -0.371 OA ATOM 56 C LIG 1 4.702 -1.370 -3.868 0.00 0.00 +0.175 C ATOM 57 C LIG 1 5.105 0.065 -3.490 0.00 0.00 +0.112 C BRANCH 52 58 ATOM 58 C LIG 1 6.105 1.514 -1.813 0.00 0.00 +0.104 C BRANCH 58 60 ATOM 59 N LIG 1 8.246 0.632 -0.776 0.00 0.00 -0.287 NA ATOM 60 C LIG 1 7.173 1.666 -0.675 0.00 0.00 +0.085 C ATOM 61 C LIG 1 6.511 1.789 0.732 0.00 0.00 +0.101 C ATOM 62 N LIG 1 7.451 1.522 1.835 0.00 0.00 -0.311 NA ATOM 63 H LIG 1 8.247 2.146 1.716 0.00 0.00 +0.122 HD ATOM 64 C LIG 1 7.918 0.120 1.731 0.00 0.00 +0.065 C ATOM 65 C LIG 1 9.217 -0.025 2.525 0.00 0.00 +0.025 C ATOM 66 C LIG 1 8.079 -0.398 0.268 0.00 0.00 +0.103 C BRANCH 59 67 ATOM 67 C LIG 1 9.612 1.198 -0.763 0.00 0.00 +0.181 C BRANCH 67 76 ATOM 68 C LIG 1 13.847 1.939 0.573 0.00 0.00 -0.023 A ATOM 69 C LIG 1 12.589 1.836 -0.048 0.00 0.00 +0.030 A ATOM 70 C LIG 1 12.384 2.457 -1.266 0.00 0.00 +0.058 A ATOM 71 N LIG 1 11.261 2.524 -2.110 0.00 0.00 -0.268 N ATOM 72 C LIG 1 11.630 3.292 -3.314 0.00 0.00 +0.126 C ATOM 73 C LIG 1 13.071 3.815 -3.131 0.00 0.00 +0.025 C ATOM 74 C LIG 1 13.990 3.343 -4.258 0.00 0.00 +0.019 C ATOM 75 C LIG 1 13.098 5.343 -3.013 0.00 0.00 +0.019 C ATOM 76 C LIG 1 9.979 2.003 -2.017 0.00 0.00 +0.234 C ATOM 77 O LIG 1 9.169 2.218 -2.925 0.00 0.00 -0.274 OA ATOM 78 C LIG 1 13.445 3.173 -1.813 0.00 0.00 +0.070 A ATOM 79 N LIG 1 14.662 3.324 -1.246 0.00 0.00 -0.257 NA ATOM 80 C LIG 1 14.835 2.696 -0.063 0.00 0.00 +0.115 A BRANCH 68 81 ATOM 81 C LIG 1 14.092 1.291 1.915 0.00 0.00 +0.072 C BRANCH 81 83 ATOM 82 C LIG 1 15.428 -0.806 1.227 0.00 0.00 +0.065 A ATOM 83 C LIG 1 15.305 0.385 1.979 0.00 0.00 -0.029 A ATOM 84 C LIG 1 16.374 0.759 2.818 0.00 0.00 +0.007 A ATOM 85 C LIG 1 17.530 -0.020 2.894 0.00 0.00 +0.038 A ATOM 86 C LIG 1 17.635 -1.172 2.127 0.00 0.00 +0.124 A ATOM 87 F LIG 1 18.748 -1.913 2.199 0.00 0.00 -0.205 F ATOM 88 C LIG 1 16.602 -1.570 1.290 0.00 0.00 +0.053 A BRANCH 82 89 ATOM 89 C LIG 1 14.377 -1.323 0.322 0.00 0.00 +0.339 C ATOM 90 O LIG 1 14.588 -1.690 -0.822 0.00 0.00 -0.245 OA BRANCH 89 92 ATOM 91 C LIG 1 12.160 -2.042 0.242 0.00 0.00 +0.280 C ATOM 92 O LIG 1 13.203 -1.415 0.994 0.00 0.00 -0.464 OA ENDBRANCH 89 92 ENDBRANCH 82 89 ENDBRANCH 81 83 ENDBRANCH 68 81 ENDBRANCH 67 76 ENDBRANCH 59 67 ENDBRANCH 58 60 ENDBRANCH 52 58 ENDBRANCH 51 54 ENDBRANCH 50 51 ENDBRANCH 1 50 TORSDOF 22