REMARK Name = BDB042367 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.694 -0.126 -2.179 0.00 0.00 -0.030 A ATOM 2 C LIG 1 0.813 0.597 -2.992 0.00 0.00 +0.005 A ATOM 3 C LIG 1 -0.371 1.130 -2.468 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -0.699 0.946 -1.119 0.00 0.00 -0.030 A ATOM 5 C LIG 1 0.173 0.207 -0.309 0.00 0.00 +0.005 A ATOM 6 C LIG 1 1.350 -0.327 -0.836 0.00 0.00 +0.005 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -1.962 1.530 -0.540 0.00 0.00 +0.139 C BRANCH 7 8 ATOM 8 N LIG 1 -2.950 0.503 -0.290 0.00 0.00 -0.309 N ATOM 9 H LIG 1 -3.283 -0.015 -1.091 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -3.133 -0.032 0.974 0.00 0.00 +0.243 C ATOM 11 O LIG 1 -2.527 0.383 1.961 0.00 0.00 -0.273 OA BRANCH 10 12 ATOM 12 C LIG 1 -4.186 -1.155 1.037 0.00 0.00 +0.217 C ATOM 13 O LIG 1 -3.917 -2.051 2.123 0.00 0.00 -0.365 OA ATOM 14 C LIG 1 -5.014 -2.179 3.030 0.00 0.00 +0.176 C ATOM 15 C LIG 1 -6.307 -2.496 2.264 0.00 0.00 +0.112 C ATOM 16 N LIG 1 -6.701 -1.428 1.323 0.00 0.00 -0.296 NA ATOM 17 C LIG 1 -5.584 -0.496 1.078 0.00 0.00 +0.125 C BRANCH 16 18 ATOM 18 C LIG 1 -7.333 -1.980 0.114 0.00 0.00 +0.104 C BRANCH 18 19 ATOM 19 C LIG 1 -7.893 -0.956 -0.931 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -8.575 0.251 -0.384 0.00 0.00 -0.287 NA ATOM 21 C LIG 1 -9.043 1.086 -1.511 0.00 0.00 +0.103 C ATOM 22 C LIG 1 -9.900 0.334 -2.569 0.00 0.00 +0.065 C ATOM 23 C LIG 1 -10.254 1.268 -3.727 0.00 0.00 +0.025 C ATOM 24 N LIG 1 -9.211 -0.858 -3.101 0.00 0.00 -0.311 NA ATOM 25 H LIG 1 -8.391 -0.544 -3.623 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 -8.750 -1.714 -1.992 0.00 0.00 +0.101 C BRANCH 20 27 ATOM 27 C LIG 1 -9.672 -0.085 0.562 0.00 0.00 +0.181 C BRANCH 27 28 ATOM 28 C LIG 1 -10.183 1.175 1.282 0.00 0.00 +0.234 C ATOM 29 N LIG 1 -11.411 1.715 0.937 0.00 0.00 -0.268 N ATOM 30 C LIG 1 -12.519 1.221 0.297 0.00 0.00 +0.057 A ATOM 31 C LIG 1 -13.349 2.212 -0.053 0.00 0.00 +0.048 A ATOM 32 N LIG 1 -14.498 1.982 -0.754 0.00 0.00 -0.324 N ATOM 33 H LIG 1 -15.086 2.747 -1.057 0.00 0.00 +0.169 HD ATOM 34 C LIG 1 -14.891 0.720 -1.141 0.00 0.00 +0.253 A ATOM 35 C LIG 1 -14.035 -0.414 -0.650 0.00 0.00 +0.023 A ATOM 36 O LIG 1 -15.889 0.536 -1.827 0.00 0.00 -0.268 OA ATOM 37 C LIG 1 -12.855 3.566 0.372 0.00 0.00 +0.023 C ATOM 38 C LIG 1 -12.380 4.382 -0.836 0.00 0.00 +0.019 C ATOM 39 C LIG 1 -13.887 4.352 1.182 0.00 0.00 +0.019 C ATOM 40 C LIG 1 -12.908 -0.139 0.041 0.00 0.00 +0.034 A ATOM 41 C LIG 1 -11.657 3.139 1.256 0.00 0.00 +0.126 C ATOM 42 O LIG 1 -9.454 1.766 2.089 0.00 0.00 -0.274 OA BRANCH 35 43 ATOM 43 C LIG 1 -14.501 -1.809 -0.963 0.00 0.00 +0.078 C BRANCH 43 44 ATOM 44 C LIG 1 -15.431 -2.369 0.088 0.00 0.00 -0.005 A ATOM 45 C LIG 1 -14.923 -3.139 1.141 0.00 0.00 +0.165 A ATOM 46 F LIG 1 -13.606 -3.390 1.203 0.00 0.00 -0.202 F ATOM 47 C LIG 1 -15.762 -3.646 2.127 0.00 0.00 +0.194 A ATOM 48 F LIG 1 -15.254 -4.382 3.126 0.00 0.00 -0.199 F ATOM 49 C LIG 1 -17.122 -3.383 2.072 0.00 0.00 +0.161 A ATOM 50 F LIG 1 -17.943 -3.869 3.015 0.00 0.00 -0.202 F ATOM 51 C LIG 1 -17.652 -2.609 1.043 0.00 0.00 +0.042 A ATOM 52 C LIG 1 -16.809 -2.100 0.052 0.00 0.00 +0.010 A ENDBRANCH 43 44 ENDBRANCH 35 43 ENDBRANCH 27 28 ENDBRANCH 20 27 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 10 12 ENDBRANCH 7 8 ENDBRANCH 4 7 BRANCH 1 53 ATOM 53 C LIG 1 2.964 -0.730 -2.728 0.00 0.00 +0.139 C BRANCH 53 55 ATOM 54 C LIG 1 4.568 1.164 -3.307 0.00 0.00 +0.243 C ATOM 55 N LIG 1 3.695 0.163 -3.606 0.00 0.00 -0.309 N ATOM 56 H LIG 1 3.471 0.119 -4.592 0.00 0.00 +0.149 HD ATOM 57 O LIG 1 5.018 1.820 -4.254 0.00 0.00 -0.273 OA BRANCH 54 60 ATOM 58 N LIG 1 7.096 1.068 -0.390 0.00 0.00 -0.296 NA ATOM 59 C LIG 1 6.545 1.164 -1.776 0.00 0.00 +0.125 C ATOM 60 C LIG 1 5.023 1.469 -1.865 0.00 0.00 +0.217 C ATOM 61 O LIG 1 4.339 0.827 -0.796 0.00 0.00 -0.365 OA ATOM 62 C LIG 1 4.745 1.335 0.485 0.00 0.00 +0.176 C ATOM 63 C LIG 1 6.209 1.816 0.518 0.00 0.00 +0.112 C BRANCH 58 64 ATOM 64 C LIG 1 7.253 -0.354 -0.008 0.00 0.00 +0.104 C BRANCH 64 70 ATOM 65 C LIG 1 7.140 -1.941 4.576 0.00 0.00 +0.025 C ATOM 66 C LIG 1 8.509 -1.707 3.925 0.00 0.00 +0.065 C ATOM 67 N LIG 1 8.696 -2.628 2.789 0.00 0.00 -0.311 NA ATOM 68 H LIG 1 9.688 -2.613 2.541 0.00 0.00 +0.122 HD ATOM 69 C LIG 1 7.920 -2.211 1.607 0.00 0.00 +0.101 C ATOM 70 C LIG 1 7.613 -0.685 1.479 0.00 0.00 +0.085 C ATOM 71 N LIG 1 8.614 0.179 2.147 0.00 0.00 -0.287 NA ATOM 72 C LIG 1 8.753 -0.207 3.571 0.00 0.00 +0.103 C BRANCH 71 73 ATOM 73 C LIG 1 9.909 0.251 1.440 0.00 0.00 +0.181 C BRANCH 73 74 ATOM 74 C LIG 1 10.825 1.357 2.005 0.00 0.00 +0.234 C ATOM 75 N LIG 1 12.196 1.206 1.853 0.00 0.00 -0.268 N ATOM 76 C LIG 1 12.965 0.393 1.057 0.00 0.00 +0.057 A ATOM 77 C LIG 1 14.256 0.463 1.406 0.00 0.00 +0.048 A ATOM 78 N LIG 1 15.216 -0.283 0.784 0.00 0.00 -0.324 N ATOM 79 H LIG 1 16.180 -0.263 1.096 0.00 0.00 +0.169 HD ATOM 80 C LIG 1 14.933 -1.147 -0.249 0.00 0.00 +0.253 A ATOM 81 C LIG 1 13.506 -1.148 -0.732 0.00 0.00 +0.023 A ATOM 82 O LIG 1 15.797 -1.854 -0.753 0.00 0.00 -0.268 OA ATOM 83 C LIG 1 14.504 1.403 2.551 0.00 0.00 +0.023 C ATOM 84 C LIG 1 14.880 0.639 3.824 0.00 0.00 +0.019 C ATOM 85 C LIG 1 15.554 2.470 2.228 0.00 0.00 +0.019 C ATOM 86 C LIG 1 12.586 -0.411 -0.073 0.00 0.00 +0.034 A ATOM 87 C LIG 1 13.093 2.035 2.683 0.00 0.00 +0.126 C ATOM 88 O LIG 1 10.377 2.323 2.634 0.00 0.00 -0.274 OA BRANCH 81 89 ATOM 89 C LIG 1 13.198 -1.988 -1.945 0.00 0.00 +0.078 C BRANCH 89 90 ATOM 90 C LIG 1 13.859 -1.526 -3.227 0.00 0.00 -0.005 A ATOM 91 C LIG 1 14.391 -2.477 -4.109 0.00 0.00 +0.165 A ATOM 92 F LIG 1 14.298 -3.783 -3.813 0.00 0.00 -0.202 F ATOM 93 C LIG 1 15.004 -2.095 -5.297 0.00 0.00 +0.194 A ATOM 94 F LIG 1 15.503 -3.024 -6.123 0.00 0.00 -0.199 F ATOM 95 C LIG 1 15.076 -0.751 -5.631 0.00 0.00 +0.161 A ATOM 96 F LIG 1 15.664 -0.367 -6.773 0.00 0.00 -0.202 F ATOM 97 C LIG 1 14.534 0.217 -4.788 0.00 0.00 +0.042 A ATOM 98 C LIG 1 13.919 -0.169 -3.591 0.00 0.00 +0.010 A ENDBRANCH 89 90 ENDBRANCH 81 89 ENDBRANCH 73 74 ENDBRANCH 71 73 ENDBRANCH 64 70 ENDBRANCH 58 64 ENDBRANCH 54 60 ENDBRANCH 53 55 ENDBRANCH 1 53 TORSDOF 18