REMARK Name = BDB042268 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.149 1.161 -2.312 0.00 0.00 +0.051 C ATOM 2 C LIG 1 0.488 1.775 -0.975 0.00 0.00 +0.033 A ATOM 3 C LIG 1 1.753 2.375 -0.792 0.00 0.00 +0.127 A ATOM 4 C LIG 1 2.077 2.967 0.433 0.00 0.00 +0.046 A ATOM 5 C LIG 1 1.155 2.953 1.480 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -0.087 2.344 1.312 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -0.422 1.736 0.100 0.00 0.00 +0.127 A ENDROOT BRANCH 7 8 ATOM 8 O LIG 1 -1.636 1.145 -0.131 0.00 0.00 -0.489 OA BRANCH 8 9 ATOM 9 C LIG 1 -2.262 0.470 0.967 0.00 0.00 +0.261 C BRANCH 9 10 ATOM 10 C LIG 1 -3.587 1.144 1.370 0.00 0.00 +0.170 C ATOM 11 O LIG 1 -3.312 2.427 1.960 0.00 0.00 -0.371 OA ATOM 12 C LIG 1 -4.521 3.108 2.307 0.00 0.00 +0.175 C ATOM 13 C LIG 1 -5.441 3.277 1.087 0.00 0.00 +0.112 C ATOM 14 N LIG 1 -5.812 1.994 0.445 0.00 0.00 -0.296 NA ATOM 15 C LIG 1 -4.546 1.272 0.159 0.00 0.00 +0.119 C BRANCH 14 16 ATOM 16 C LIG 1 -6.748 1.214 1.282 0.00 0.00 +0.104 C BRANCH 16 17 ATOM 17 C LIG 1 -7.935 0.578 0.492 0.00 0.00 +0.085 C ATOM 18 N LIG 1 -8.903 0.086 1.512 0.00 0.00 -0.287 NA ATOM 19 C LIG 1 -9.161 -1.362 1.420 0.00 0.00 +0.103 C ATOM 20 C LIG 1 -7.836 -2.160 1.288 0.00 0.00 +0.065 C ATOM 21 C LIG 1 -8.112 -3.661 1.217 0.00 0.00 +0.025 C ATOM 22 N LIG 1 -7.017 -1.787 0.117 0.00 0.00 -0.311 NA ATOM 23 H LIG 1 -6.049 -1.681 0.414 0.00 0.00 +0.122 HD ATOM 24 C LIG 1 -7.486 -0.532 -0.498 0.00 0.00 +0.101 C BRANCH 18 25 ATOM 25 C LIG 1 -10.133 0.899 1.603 0.00 0.00 +0.181 C BRANCH 25 26 ATOM 26 C LIG 1 -11.100 0.788 0.401 0.00 0.00 +0.234 C ATOM 27 N LIG 1 -12.366 1.330 0.614 0.00 0.00 -0.268 N ATOM 28 C LIG 1 -13.466 1.189 -0.200 0.00 0.00 +0.057 A ATOM 29 C LIG 1 -14.514 1.874 0.267 0.00 0.00 +0.048 A ATOM 30 N LIG 1 -15.725 1.849 -0.362 0.00 0.00 -0.324 N ATOM 31 H LIG 1 -16.513 2.375 -0.007 0.00 0.00 +0.169 HD ATOM 32 C LIG 1 -15.960 1.107 -1.501 0.00 0.00 +0.253 A ATOM 33 C LIG 1 -14.796 0.307 -2.022 0.00 0.00 +0.023 A ATOM 34 O LIG 1 -17.059 1.106 -2.048 0.00 0.00 -0.268 OA ATOM 35 C LIG 1 -14.205 2.640 1.520 0.00 0.00 +0.023 C ATOM 36 C LIG 1 -15.115 2.236 2.684 0.00 0.00 +0.019 C ATOM 37 C LIG 1 -14.277 4.152 1.287 0.00 0.00 +0.019 C ATOM 38 C LIG 1 -13.607 0.390 -1.388 0.00 0.00 +0.034 A ATOM 39 C LIG 1 -12.742 2.181 1.768 0.00 0.00 +0.126 C ATOM 40 O LIG 1 -10.765 0.259 -0.661 0.00 0.00 -0.274 OA BRANCH 33 41 ATOM 41 C LIG 1 -15.025 -0.529 -3.250 0.00 0.00 +0.075 C BRANCH 41 42 ATOM 42 C LIG 1 -15.444 -1.945 -2.921 0.00 0.00 -0.043 A ATOM 43 C LIG 1 -16.793 -2.254 -2.692 0.00 0.00 +0.007 A ATOM 44 C LIG 1 -17.172 -3.550 -2.344 0.00 0.00 +0.038 A ATOM 45 C LIG 1 -16.205 -4.541 -2.236 0.00 0.00 +0.123 A ATOM 46 F LIG 1 -16.571 -5.786 -1.906 0.00 0.00 -0.205 F ATOM 47 C LIG 1 -14.863 -4.258 -2.461 0.00 0.00 +0.038 A ATOM 48 C LIG 1 -14.481 -2.957 -2.795 0.00 0.00 +0.007 A ENDBRANCH 41 42 ENDBRANCH 33 41 ENDBRANCH 25 26 ENDBRANCH 18 25 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 BRANCH 3 49 ATOM 49 O LIG 1 2.589 2.373 -1.882 0.00 0.00 -0.489 OA BRANCH 49 50 ATOM 50 C LIG 1 4.000 2.297 -1.635 0.00 0.00 +0.261 C BRANCH 50 51 ATOM 51 C LIG 1 4.442 0.874 -1.238 0.00 0.00 +0.170 C ATOM 52 O LIG 1 4.773 0.125 -2.432 0.00 0.00 -0.371 OA ATOM 53 C LIG 1 6.180 -0.056 -2.603 0.00 0.00 +0.175 C ATOM 54 C LIG 1 6.832 -0.760 -1.392 0.00 0.00 +0.112 C ATOM 55 N LIG 1 6.248 -0.373 -0.097 0.00 0.00 -0.296 NA ATOM 56 C LIG 1 5.599 0.936 -0.209 0.00 0.00 +0.119 C BRANCH 55 57 ATOM 57 C LIG 1 7.170 -0.457 1.044 0.00 0.00 +0.104 C BRANCH 57 58 ATOM 58 C LIG 1 7.759 -1.864 1.395 0.00 0.00 +0.085 C ATOM 59 N LIG 1 8.920 -2.308 0.565 0.00 0.00 -0.287 NA ATOM 60 C LIG 1 9.342 -3.665 0.982 0.00 0.00 +0.103 C ATOM 61 C LIG 1 8.181 -4.693 0.940 0.00 0.00 +0.065 C ATOM 62 C LIG 1 8.669 -6.068 1.393 0.00 0.00 +0.025 C ATOM 63 N LIG 1 7.062 -4.280 1.802 0.00 0.00 -0.311 NA ATOM 64 H LIG 1 6.287 -4.934 1.694 0.00 0.00 +0.122 HD ATOM 65 C LIG 1 6.614 -2.931 1.411 0.00 0.00 +0.101 C BRANCH 59 66 ATOM 66 C LIG 1 10.078 -1.378 0.515 0.00 0.00 +0.181 C BRANCH 66 67 ATOM 67 C LIG 1 10.743 -0.990 1.843 0.00 0.00 +0.234 C ATOM 68 N LIG 1 11.842 -0.135 1.823 0.00 0.00 -0.268 N ATOM 69 C LIG 1 12.566 0.480 0.827 0.00 0.00 +0.057 A ATOM 70 C LIG 1 13.569 1.204 1.345 0.00 0.00 +0.048 A ATOM 71 N LIG 1 14.441 1.909 0.566 0.00 0.00 -0.324 N ATOM 72 H LIG 1 15.195 2.448 0.974 0.00 0.00 +0.169 HD ATOM 73 C LIG 1 14.364 1.931 -0.806 0.00 0.00 +0.253 A ATOM 74 C LIG 1 13.272 1.097 -1.413 0.00 0.00 +0.023 A ATOM 75 O LIG 1 15.138 2.597 -1.483 0.00 0.00 -0.268 OA ATOM 76 C LIG 1 13.640 1.144 2.842 0.00 0.00 +0.023 C ATOM 77 C LIG 1 13.452 2.520 3.485 0.00 0.00 +0.019 C ATOM 78 C LIG 1 14.943 0.495 3.318 0.00 0.00 +0.019 C ATOM 79 C LIG 1 12.414 0.438 -0.605 0.00 0.00 +0.034 A ATOM 80 C LIG 1 12.432 0.228 3.132 0.00 0.00 +0.126 C ATOM 81 O LIG 1 10.330 -1.404 2.932 0.00 0.00 -0.274 OA BRANCH 74 82 ATOM 82 C LIG 1 13.189 1.067 -2.915 0.00 0.00 +0.075 C BRANCH 82 83 ATOM 83 C LIG 1 14.058 -0.012 -3.522 0.00 0.00 -0.043 A ATOM 84 C LIG 1 13.542 -1.300 -3.737 0.00 0.00 +0.007 A ATOM 85 C LIG 1 14.351 -2.306 -4.266 0.00 0.00 +0.038 A ATOM 86 C LIG 1 15.675 -2.028 -4.577 0.00 0.00 +0.123 A ATOM 87 F LIG 1 16.453 -2.994 -5.081 0.00 0.00 -0.205 F ATOM 88 C LIG 1 16.207 -0.762 -4.366 0.00 0.00 +0.038 A ATOM 89 C LIG 1 15.399 0.247 -3.840 0.00 0.00 +0.007 A ENDBRANCH 82 83 ENDBRANCH 74 82 ENDBRANCH 66 67 ENDBRANCH 59 66 ENDBRANCH 57 58 ENDBRANCH 55 57 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 3 49 TORSDOF 18