REMARK Name = BDB042345 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.368 -2.321 0.492 0.00 0.00 +0.097 A ATOM 2 N LIG 1 -2.627 -1.793 -0.752 0.00 0.00 -0.133 NA ATOM 3 N LIG 1 -1.559 -1.976 -1.511 0.00 0.00 -0.065 NA ATOM 4 N LIG 1 -0.649 -2.638 -0.775 0.00 0.00 -0.251 N ATOM 5 C LIG 1 -1.093 -2.849 0.495 0.00 0.00 +0.134 A ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 0.561 -3.118 -1.403 0.00 0.00 +0.154 C BRANCH 6 7 ATOM 7 C LIG 1 1.697 -2.107 -1.337 0.00 0.00 +0.119 C BRANCH 7 8 ATOM 8 C LIG 1 2.600 -2.332 -0.141 0.00 0.00 +0.217 C ATOM 9 N LIG 1 3.745 -1.551 -0.062 0.00 0.00 -0.299 N ATOM 10 C LIG 1 3.966 -0.294 -0.780 0.00 0.00 +0.126 C ATOM 11 C LIG 1 5.429 -0.158 -1.278 0.00 0.00 +0.071 C ATOM 12 C LIG 1 5.725 1.306 -1.613 0.00 0.00 +0.026 C ATOM 13 N LIG 1 6.488 -0.629 -0.341 0.00 0.00 -0.295 NA ATOM 14 C LIG 1 5.932 -0.912 0.997 0.00 0.00 +0.103 C ATOM 15 C LIG 1 4.694 -1.834 1.015 0.00 0.00 +0.123 C ATOM 16 O LIG 1 2.358 -3.206 0.694 0.00 0.00 -0.276 OA BRANCH 13 17 ATOM 17 C LIG 1 7.225 -1.779 -0.908 0.00 0.00 +0.105 C BRANCH 17 18 ATOM 18 C LIG 1 8.637 -2.077 -0.292 0.00 0.00 +0.085 C ATOM 19 N LIG 1 9.687 -1.042 -0.463 0.00 0.00 -0.287 NA ATOM 20 C LIG 1 10.016 -0.823 -1.887 0.00 0.00 +0.103 C ATOM 21 C LIG 1 10.125 -2.153 -2.694 0.00 0.00 +0.065 C ATOM 22 C LIG 1 11.263 -2.087 -3.709 0.00 0.00 +0.025 C ATOM 23 N LIG 1 10.327 -3.314 -1.802 0.00 0.00 -0.311 NA ATOM 24 H LIG 1 11.133 -3.080 -1.218 0.00 0.00 +0.122 HD ATOM 25 C LIG 1 9.169 -3.431 -0.886 0.00 0.00 +0.101 C BRANCH 19 26 ATOM 26 C LIG 1 9.432 0.210 0.266 0.00 0.00 +0.181 C BRANCH 26 27 ATOM 27 C LIG 1 10.682 1.112 0.313 0.00 0.00 +0.234 C ATOM 28 N LIG 1 11.767 0.661 1.058 0.00 0.00 -0.268 N ATOM 29 C LIG 1 12.946 1.334 1.284 0.00 0.00 +0.057 A ATOM 30 C LIG 1 13.808 0.598 1.995 0.00 0.00 +0.048 A ATOM 31 N LIG 1 15.045 1.066 2.337 0.00 0.00 -0.324 N ATOM 32 H LIG 1 15.687 0.500 2.879 0.00 0.00 +0.169 HD ATOM 33 C LIG 1 15.491 2.323 1.986 0.00 0.00 +0.253 A ATOM 34 C LIG 1 14.536 3.159 1.179 0.00 0.00 +0.023 A ATOM 35 O LIG 1 16.595 2.728 2.329 0.00 0.00 -0.268 OA ATOM 36 C LIG 1 13.275 -0.761 2.338 0.00 0.00 +0.023 C ATOM 37 C LIG 1 14.091 -1.869 1.661 0.00 0.00 +0.019 C ATOM 38 C LIG 1 13.198 -0.988 3.852 0.00 0.00 +0.019 C ATOM 39 C LIG 1 13.318 2.660 0.871 0.00 0.00 +0.034 A ATOM 40 C LIG 1 11.851 -0.662 1.722 0.00 0.00 +0.126 C ATOM 41 O LIG 1 10.665 2.188 -0.293 0.00 0.00 -0.274 OA BRANCH 34 42 ATOM 42 C LIG 1 14.985 4.542 0.802 0.00 0.00 +0.075 C BRANCH 42 43 ATOM 43 C LIG 1 15.685 4.593 -0.538 0.00 0.00 -0.043 A ATOM 44 C LIG 1 17.068 4.375 -0.630 0.00 0.00 +0.007 A ATOM 45 C LIG 1 17.708 4.412 -1.870 0.00 0.00 +0.038 A ATOM 46 C LIG 1 16.965 4.662 -3.018 0.00 0.00 +0.123 A ATOM 47 F LIG 1 17.582 4.693 -4.205 0.00 0.00 -0.205 F ATOM 48 C LIG 1 15.593 4.874 -2.949 0.00 0.00 +0.038 A ATOM 49 C LIG 1 14.951 4.838 -1.711 0.00 0.00 +0.007 A ENDBRANCH 42 43 ENDBRANCH 34 42 ENDBRANCH 26 27 ENDBRANCH 19 26 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 BRANCH 1 50 ATOM 50 C LIG 1 -3.424 -2.352 1.549 0.00 0.00 +0.143 C BRANCH 50 55 ATOM 51 N LIG 1 -6.199 -1.057 1.881 0.00 0.00 -0.296 NA ATOM 52 C LIG 1 -5.476 0.145 1.400 0.00 0.00 +0.068 C ATOM 53 C LIG 1 -5.731 0.450 -0.083 0.00 0.00 +0.025 C ATOM 54 C LIG 1 -3.925 0.051 1.632 0.00 0.00 +0.103 C ATOM 55 N LIG 1 -3.425 -1.128 2.375 0.00 0.00 -0.294 NA ATOM 56 C LIG 1 -4.296 -1.312 3.554 0.00 0.00 +0.100 C ATOM 57 C LIG 1 -5.822 -1.349 3.278 0.00 0.00 +0.100 C BRANCH 51 58 ATOM 58 C LIG 1 -7.666 -1.024 1.718 0.00 0.00 +0.105 C BRANCH 58 64 ATOM 59 C LIG 1 -10.188 -5.321 -0.453 0.00 0.00 +0.025 C ATOM 60 C LIG 1 -10.058 -4.082 0.430 0.00 0.00 +0.065 C ATOM 61 N LIG 1 -8.805 -4.164 1.216 0.00 0.00 -0.311 NA ATOM 62 H LIG 1 -9.007 -3.724 2.114 0.00 0.00 +0.122 HD ATOM 63 C LIG 1 -7.764 -3.334 0.581 0.00 0.00 +0.101 C ATOM 64 C LIG 1 -8.152 -1.818 0.461 0.00 0.00 +0.085 C ATOM 65 N LIG 1 -9.625 -1.621 0.287 0.00 0.00 -0.287 NA ATOM 66 C LIG 1 -10.208 -2.785 -0.412 0.00 0.00 +0.103 C BRANCH 65 67 ATOM 67 C LIG 1 -9.939 -0.362 -0.428 0.00 0.00 +0.181 C BRANCH 67 68 ATOM 68 C LIG 1 -11.435 0.023 -0.313 0.00 0.00 +0.234 C ATOM 69 N LIG 1 -11.858 1.031 -1.178 0.00 0.00 -0.268 N ATOM 70 C LIG 1 -13.142 1.511 -1.307 0.00 0.00 +0.057 A ATOM 71 C LIG 1 -13.208 2.524 -2.176 0.00 0.00 +0.048 A ATOM 72 N LIG 1 -14.389 3.147 -2.471 0.00 0.00 -0.324 N ATOM 73 H LIG 1 -14.433 3.908 -3.138 0.00 0.00 +0.169 HD ATOM 74 C LIG 1 -15.590 2.773 -1.906 0.00 0.00 +0.253 A ATOM 75 C LIG 1 -15.527 1.647 -0.910 0.00 0.00 +0.023 A ATOM 76 O LIG 1 -16.642 3.324 -2.211 0.00 0.00 -0.268 OA ATOM 77 C LIG 1 -11.876 2.873 -2.771 0.00 0.00 +0.023 C ATOM 78 C LIG 1 -11.439 4.291 -2.396 0.00 0.00 +0.019 C ATOM 79 C LIG 1 -11.863 2.692 -4.293 0.00 0.00 +0.019 C ATOM 80 C LIG 1 -14.340 1.057 -0.657 0.00 0.00 +0.034 A ATOM 81 C LIG 1 -10.976 1.809 -2.080 0.00 0.00 +0.126 C ATOM 82 O LIG 1 -12.185 -0.520 0.501 0.00 0.00 -0.274 OA BRANCH 75 83 ATOM 83 C LIG 1 -16.819 1.205 -0.284 0.00 0.00 +0.075 C BRANCH 83 84 ATOM 84 C LIG 1 -17.196 2.009 0.942 0.00 0.00 -0.043 A ATOM 85 C LIG 1 -16.669 1.678 2.202 0.00 0.00 +0.007 A ATOM 86 C LIG 1 -17.012 2.427 3.328 0.00 0.00 +0.038 A ATOM 87 C LIG 1 -17.879 3.505 3.196 0.00 0.00 +0.123 A ATOM 88 F LIG 1 -18.202 4.227 4.278 0.00 0.00 -0.205 F ATOM 89 C LIG 1 -18.405 3.854 1.959 0.00 0.00 +0.038 A ATOM 90 C LIG 1 -18.060 3.109 0.830 0.00 0.00 +0.007 A ENDBRANCH 83 84 ENDBRANCH 75 83 ENDBRANCH 67 68 ENDBRANCH 65 67 ENDBRANCH 58 64 ENDBRANCH 51 58 ENDBRANCH 50 55 ENDBRANCH 1 50 TORSDOF 17