REMARK Name = BDB042294 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.087 1.373 -2.436 0.00 0.00 -0.030 A ATOM 2 C LIG 1 -1.228 2.174 -2.566 0.00 0.00 +0.005 A ATOM 3 C LIG 1 -2.493 1.661 -2.270 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -2.645 0.335 -1.842 0.00 0.00 -0.030 A ATOM 5 C LIG 1 -1.504 -0.464 -1.698 0.00 0.00 +0.005 A ATOM 6 C LIG 1 -0.239 0.049 -1.998 0.00 0.00 +0.005 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -4.017 -0.205 -1.529 0.00 0.00 +0.139 C BRANCH 7 8 ATOM 8 N LIG 1 -4.456 0.216 -0.219 0.00 0.00 -0.311 N ATOM 9 H LIG 1 -3.961 -0.154 0.580 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -5.286 1.300 -0.046 0.00 0.00 +0.214 C ATOM 11 O LIG 1 -5.773 1.940 -0.971 0.00 0.00 -0.276 OA BRANCH 10 12 ATOM 12 C LIG 1 -5.561 1.646 1.404 0.00 0.00 +0.099 C BRANCH 12 13 ATOM 13 C LIG 1 -6.768 0.933 2.030 0.00 0.00 +0.000 C ATOM 14 C LIG 1 -6.608 -0.589 2.112 0.00 0.00 +0.019 C ATOM 15 C LIG 1 -7.828 -1.231 2.781 0.00 0.00 +0.085 C ATOM 16 N LIG 1 -9.074 -0.897 2.071 0.00 0.00 -0.301 NA ATOM 17 C LIG 1 -9.262 0.565 2.030 0.00 0.00 +0.085 C ATOM 18 C LIG 1 -8.091 1.265 1.332 0.00 0.00 +0.019 C BRANCH 16 19 ATOM 19 C LIG 1 -10.247 -1.539 2.707 0.00 0.00 +0.104 C BRANCH 19 20 ATOM 20 C LIG 1 -10.364 -3.067 2.395 0.00 0.00 +0.085 C ATOM 21 N LIG 1 -11.285 -3.499 1.302 0.00 0.00 -0.287 NA ATOM 22 C LIG 1 -11.059 -4.953 1.062 0.00 0.00 +0.103 C ATOM 23 C LIG 1 -10.979 -5.816 2.358 0.00 0.00 +0.065 C ATOM 24 C LIG 1 -9.575 -6.376 2.600 0.00 0.00 +0.025 C ATOM 25 N LIG 1 -11.473 -5.095 3.547 0.00 0.00 -0.311 NA ATOM 26 H LIG 1 -12.446 -4.855 3.341 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 -10.773 -3.802 3.714 0.00 0.00 +0.101 C BRANCH 21 28 ATOM 28 C LIG 1 -11.110 -2.764 0.028 0.00 0.00 +0.181 C BRANCH 28 29 ATOM 29 C LIG 1 -11.983 -1.500 -0.075 0.00 0.00 +0.234 C ATOM 30 N LIG 1 -13.360 -1.650 0.065 0.00 0.00 -0.268 N ATOM 31 C LIG 1 -14.301 -0.648 -0.010 0.00 0.00 +0.057 A ATOM 32 C LIG 1 -15.547 -1.131 0.034 0.00 0.00 +0.048 A ATOM 33 N LIG 1 -16.639 -0.314 -0.042 0.00 0.00 -0.324 N ATOM 34 H LIG 1 -17.578 -0.690 -0.018 0.00 0.00 +0.169 HD ATOM 35 C LIG 1 -16.539 1.056 -0.172 0.00 0.00 +0.253 A ATOM 36 C LIG 1 -15.142 1.613 -0.218 0.00 0.00 +0.023 A ATOM 37 O LIG 1 -17.536 1.767 -0.228 0.00 0.00 -0.268 OA ATOM 38 C LIG 1 -15.591 -2.625 0.152 0.00 0.00 +0.023 C ATOM 39 C LIG 1 -16.206 -3.272 -1.092 0.00 0.00 +0.019 C ATOM 40 C LIG 1 -16.329 -3.081 1.415 0.00 0.00 +0.019 C ATOM 41 C LIG 1 -14.093 0.770 -0.124 0.00 0.00 +0.034 A ATOM 42 C LIG 1 -14.070 -2.938 0.250 0.00 0.00 +0.126 C ATOM 43 O LIG 1 -11.448 -0.423 -0.351 0.00 0.00 -0.274 OA BRANCH 36 44 ATOM 44 C LIG 1 -14.997 3.104 -0.319 0.00 0.00 +0.075 C BRANCH 44 45 ATOM 45 C LIG 1 -14.951 3.597 -1.748 0.00 0.00 -0.043 A ATOM 46 C LIG 1 -16.133 3.960 -2.414 0.00 0.00 +0.007 A ATOM 47 C LIG 1 -16.091 4.397 -3.739 0.00 0.00 +0.038 A ATOM 48 C LIG 1 -14.871 4.466 -4.399 0.00 0.00 +0.123 A ATOM 49 F LIG 1 -14.829 4.885 -5.670 0.00 0.00 -0.205 F ATOM 50 C LIG 1 -13.691 4.105 -3.761 0.00 0.00 +0.038 A ATOM 51 C LIG 1 -13.729 3.667 -2.436 0.00 0.00 +0.007 A ENDBRANCH 44 45 ENDBRANCH 36 44 ENDBRANCH 28 29 ENDBRANCH 21 28 ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 7 8 ENDBRANCH 4 7 BRANCH 1 52 ATOM 52 C LIG 1 1.274 1.917 -2.780 0.00 0.00 +0.139 C BRANCH 52 54 ATOM 53 C LIG 1 3.476 2.266 -1.783 0.00 0.00 +0.214 C ATOM 54 N LIG 1 2.152 1.922 -1.633 0.00 0.00 -0.311 N ATOM 55 H LIG 1 1.728 1.993 -0.717 0.00 0.00 +0.149 HD ATOM 56 O LIG 1 3.981 2.532 -2.867 0.00 0.00 -0.276 OA BRANCH 53 57 ATOM 57 C LIG 1 4.238 2.330 -0.469 0.00 0.00 +0.099 C BRANCH 57 61 ATOM 58 N LIG 1 8.295 0.768 0.117 0.00 0.00 -0.301 NA ATOM 59 C LIG 1 7.425 1.368 1.137 0.00 0.00 +0.085 C ATOM 60 C LIG 1 6.540 2.501 0.612 0.00 0.00 +0.019 C ATOM 61 C LIG 1 5.750 2.111 -0.652 0.00 0.00 +0.000 C ATOM 62 C LIG 1 6.053 0.661 -1.058 0.00 0.00 +0.019 C ATOM 63 C LIG 1 7.566 0.429 -1.119 0.00 0.00 +0.085 C BRANCH 58 64 ATOM 64 C LIG 1 9.512 1.574 -0.134 0.00 0.00 +0.104 C BRANCH 64 70 ATOM 65 C LIG 1 12.625 2.193 -3.977 0.00 0.00 +0.025 C ATOM 66 C LIG 1 11.733 1.755 -2.818 0.00 0.00 +0.065 C ATOM 67 N LIG 1 11.775 0.285 -2.700 0.00 0.00 -0.311 NA ATOM 68 H LIG 1 12.698 0.049 -2.329 0.00 0.00 +0.122 HD ATOM 69 C LIG 1 10.807 -0.132 -1.652 0.00 0.00 +0.101 C ATOM 70 C LIG 1 10.820 0.734 -0.344 0.00 0.00 +0.085 C ATOM 71 N LIG 1 12.079 1.535 -0.330 0.00 0.00 -0.287 NA ATOM 72 C LIG 1 12.164 2.442 -1.489 0.00 0.00 +0.103 C BRANCH 71 73 ATOM 73 C LIG 1 12.419 2.215 0.928 0.00 0.00 +0.181 C BRANCH 73 74 ATOM 74 C LIG 1 12.489 1.272 2.130 0.00 0.00 +0.234 C ATOM 75 N LIG 1 13.310 0.158 2.135 0.00 0.00 -0.268 N ATOM 76 C LIG 1 14.271 -0.324 1.276 0.00 0.00 +0.057 A ATOM 77 C LIG 1 14.665 -1.553 1.639 0.00 0.00 +0.048 A ATOM 78 N LIG 1 15.579 -2.268 0.917 0.00 0.00 -0.324 N ATOM 79 H LIG 1 15.830 -3.212 1.180 0.00 0.00 +0.169 HD ATOM 80 C LIG 1 16.154 -1.791 -0.239 0.00 0.00 +0.253 A ATOM 81 C LIG 1 15.788 -0.384 -0.619 0.00 0.00 +0.023 A ATOM 82 O LIG 1 16.916 -2.478 -0.910 0.00 0.00 -0.268 OA ATOM 83 C LIG 1 13.971 -2.058 2.869 0.00 0.00 +0.023 C ATOM 84 C LIG 1 13.031 -3.224 2.538 0.00 0.00 +0.019 C ATOM 85 C LIG 1 14.951 -2.453 3.977 0.00 0.00 +0.019 C ATOM 86 C LIG 1 14.883 0.285 0.127 0.00 0.00 +0.034 A ATOM 87 C LIG 1 13.167 -0.794 3.257 0.00 0.00 +0.126 C ATOM 88 O LIG 1 11.781 1.531 3.116 0.00 0.00 -0.274 OA BRANCH 81 89 ATOM 89 C LIG 1 16.433 0.185 -1.851 0.00 0.00 +0.075 C BRANCH 89 90 ATOM 90 C LIG 1 17.793 0.795 -1.587 0.00 0.00 -0.043 A ATOM 91 C LIG 1 18.956 0.017 -1.706 0.00 0.00 +0.007 A ATOM 92 C LIG 1 20.209 0.575 -1.452 0.00 0.00 +0.038 A ATOM 93 C LIG 1 20.301 1.909 -1.076 0.00 0.00 +0.123 A ATOM 94 F LIG 1 21.503 2.446 -0.834 0.00 0.00 -0.205 F ATOM 95 C LIG 1 19.163 2.696 -0.947 0.00 0.00 +0.038 A ATOM 96 C LIG 1 17.908 2.140 -1.199 0.00 0.00 +0.007 A ENDBRANCH 89 90 ENDBRANCH 81 89 ENDBRANCH 73 74 ENDBRANCH 71 73 ENDBRANCH 64 70 ENDBRANCH 58 64 ENDBRANCH 57 61 ENDBRANCH 53 57 ENDBRANCH 52 54 ENDBRANCH 1 52 TORSDOF 20