REMARK Name = BDB042300 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.346 1.256 0.058 0.00 0.00 -0.030 A ATOM 2 C LIG 1 1.391 1.462 0.969 0.00 0.00 +0.005 A ATOM 3 C LIG 1 2.380 2.416 0.711 0.00 0.00 +0.005 A ATOM 4 C LIG 1 2.336 3.185 -0.462 0.00 0.00 -0.030 A ATOM 5 C LIG 1 1.277 2.994 -1.360 0.00 0.00 +0.005 A ATOM 6 C LIG 1 0.289 2.045 -1.099 0.00 0.00 +0.005 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 3.464 4.124 -0.817 0.00 0.00 +0.139 C BRANCH 7 8 ATOM 8 N LIG 1 4.539 3.373 -1.433 0.00 0.00 -0.309 N ATOM 9 H LIG 1 5.092 2.802 -0.812 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 4.479 3.052 -2.784 0.00 0.00 +0.243 C ATOM 11 O LIG 1 3.726 3.636 -3.562 0.00 0.00 -0.273 OA BRANCH 10 12 ATOM 12 C LIG 1 5.445 1.924 -3.211 0.00 0.00 +0.217 C ATOM 13 O LIG 1 5.417 1.711 -4.628 0.00 0.00 -0.365 OA ATOM 14 C LIG 1 6.261 0.628 -5.027 0.00 0.00 +0.176 C ATOM 15 C LIG 1 5.918 -0.678 -4.288 0.00 0.00 +0.112 C ATOM 16 N LIG 1 5.916 -0.547 -2.812 0.00 0.00 -0.296 NA ATOM 17 C LIG 1 5.061 0.618 -2.476 0.00 0.00 +0.125 C BRANCH 16 18 ATOM 18 C LIG 1 7.292 -0.453 -2.280 0.00 0.00 +0.104 C BRANCH 18 19 ATOM 19 C LIG 1 7.438 -0.378 -0.723 0.00 0.00 +0.085 C ATOM 20 N LIG 1 8.871 -0.344 -0.276 0.00 0.00 -0.287 NA ATOM 21 C LIG 1 8.905 -0.342 1.212 0.00 0.00 +0.103 C ATOM 22 C LIG 1 8.159 -1.553 1.825 0.00 0.00 +0.065 C ATOM 23 C LIG 1 8.204 -1.491 3.351 0.00 0.00 +0.025 C ATOM 24 N LIG 1 6.755 -1.599 1.392 0.00 0.00 -0.311 NA ATOM 25 H LIG 1 6.332 -2.471 1.722 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 6.690 -1.586 -0.080 0.00 0.00 +0.101 C BRANCH 20 27 ATOM 27 C LIG 1 9.593 0.837 -0.806 0.00 0.00 +0.181 C BRANCH 27 28 ATOM 28 C LIG 1 11.057 0.913 -0.336 0.00 0.00 +0.234 C ATOM 29 N LIG 1 11.926 -0.062 -0.812 0.00 0.00 -0.268 N ATOM 30 C LIG 1 13.280 -0.140 -0.575 0.00 0.00 +0.057 A ATOM 31 C LIG 1 13.823 -1.218 -1.152 0.00 0.00 +0.048 A ATOM 32 N LIG 1 15.156 -1.496 -1.043 0.00 0.00 -0.324 N ATOM 33 H LIG 1 15.557 -2.319 -1.475 0.00 0.00 +0.169 HD ATOM 34 C LIG 1 16.028 -0.700 -0.333 0.00 0.00 +0.253 A ATOM 35 C LIG 1 15.433 0.524 0.310 0.00 0.00 +0.023 A ATOM 36 O LIG 1 17.220 -0.974 -0.248 0.00 0.00 -0.268 OA ATOM 37 C LIG 1 12.826 -2.040 -1.913 0.00 0.00 +0.023 C ATOM 38 C LIG 1 12.733 -3.473 -1.381 0.00 0.00 +0.019 C ATOM 39 C LIG 1 13.124 -2.043 -3.417 0.00 0.00 +0.019 C ATOM 40 C LIG 1 14.114 0.769 0.162 0.00 0.00 +0.034 A ATOM 41 C LIG 1 11.524 -1.246 -1.610 0.00 0.00 +0.126 C ATOM 42 O LIG 1 11.391 1.837 0.412 0.00 0.00 -0.274 OA BRANCH 35 43 ATOM 43 C LIG 1 16.368 1.448 1.034 0.00 0.00 +0.075 C BRANCH 43 44 ATOM 44 C LIG 1 16.488 1.138 2.511 0.00 0.00 -0.043 A ATOM 45 C LIG 1 15.643 1.769 3.440 0.00 0.00 +0.007 A ATOM 46 C LIG 1 15.750 1.479 4.801 0.00 0.00 +0.038 A ATOM 47 C LIG 1 16.693 0.555 5.234 0.00 0.00 +0.123 A ATOM 48 F LIG 1 16.798 0.285 6.543 0.00 0.00 -0.205 F ATOM 49 C LIG 1 17.530 -0.090 4.330 0.00 0.00 +0.038 A ATOM 50 C LIG 1 17.427 0.199 2.967 0.00 0.00 +0.007 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 51 ATOM 51 C LIG 1 -0.700 0.202 0.293 0.00 0.00 +0.139 C BRANCH 51 53 ATOM 52 C LIG 1 -3.124 0.196 0.698 0.00 0.00 +0.243 C ATOM 53 N LIG 1 -1.883 0.768 0.892 0.00 0.00 -0.309 N ATOM 54 H LIG 1 -1.780 1.314 1.740 0.00 0.00 +0.149 HD ATOM 55 O LIG 1 -3.345 -0.674 -0.142 0.00 0.00 -0.273 OA BRANCH 52 58 ATOM 56 N LIG 1 -6.421 0.175 2.712 0.00 0.00 -0.296 NA ATOM 57 C LIG 1 -5.409 -0.171 1.690 0.00 0.00 +0.125 C ATOM 58 C LIG 1 -4.219 0.813 1.584 0.00 0.00 +0.217 C ATOM 59 O LIG 1 -3.660 1.179 2.854 0.00 0.00 -0.365 OA ATOM 60 C LIG 1 -4.646 1.423 3.866 0.00 0.00 +0.176 C ATOM 61 C LIG 1 -6.098 1.449 3.364 0.00 0.00 +0.112 C BRANCH 56 62 ATOM 62 C LIG 1 -7.806 0.130 2.224 0.00 0.00 +0.104 C BRANCH 62 68 ATOM 63 C LIG 1 -10.837 -4.413 1.528 0.00 0.00 +0.025 C ATOM 64 C LIG 1 -10.226 -3.390 2.487 0.00 0.00 +0.065 C ATOM 65 N LIG 1 -8.767 -3.605 2.562 0.00 0.00 -0.311 NA ATOM 66 H LIG 1 -8.431 -3.917 1.651 0.00 0.00 +0.122 HD ATOM 67 C LIG 1 -8.091 -2.337 2.884 0.00 0.00 +0.101 C ATOM 68 C LIG 1 -8.298 -1.274 1.765 0.00 0.00 +0.085 C ATOM 69 N LIG 1 -9.709 -1.147 1.288 0.00 0.00 -0.287 NA ATOM 70 C LIG 1 -10.638 -1.931 2.130 0.00 0.00 +0.103 C BRANCH 69 71 ATOM 71 C LIG 1 -9.807 -1.460 -0.153 0.00 0.00 +0.181 C BRANCH 71 72 ATOM 72 C LIG 1 -11.231 -1.277 -0.709 0.00 0.00 +0.234 C ATOM 73 N LIG 1 -11.735 0.017 -0.752 0.00 0.00 -0.268 N ATOM 74 C LIG 1 -12.980 0.398 -1.198 0.00 0.00 +0.057 A ATOM 75 C LIG 1 -13.162 1.718 -1.092 0.00 0.00 +0.048 A ATOM 76 N LIG 1 -14.328 2.317 -1.475 0.00 0.00 -0.324 N ATOM 77 H LIG 1 -14.455 3.318 -1.398 0.00 0.00 +0.169 HD ATOM 78 C LIG 1 -15.393 1.611 -1.992 0.00 0.00 +0.253 A ATOM 79 C LIG 1 -15.209 0.122 -2.105 0.00 0.00 +0.023 A ATOM 80 O LIG 1 -16.422 2.175 -2.347 0.00 0.00 -0.268 OA ATOM 81 C LIG 1 -11.971 2.430 -0.524 0.00 0.00 +0.023 C ATOM 82 C LIG 1 -11.378 3.435 -1.515 0.00 0.00 +0.019 C ATOM 83 C LIG 1 -12.300 3.116 0.806 0.00 0.00 +0.019 C ATOM 84 C LIG 1 -14.032 -0.424 -1.731 0.00 0.00 +0.034 A ATOM 85 C LIG 1 -11.010 1.228 -0.304 0.00 0.00 +0.126 C ATOM 86 O LIG 1 -11.849 -2.274 -1.094 0.00 0.00 -0.274 OA BRANCH 79 87 ATOM 87 C LIG 1 -16.343 -0.673 -2.686 0.00 0.00 +0.075 C BRANCH 87 88 ATOM 88 C LIG 1 -17.323 -1.159 -1.639 0.00 0.00 -0.043 A ATOM 89 C LIG 1 -17.131 -2.400 -1.010 0.00 0.00 +0.007 A ATOM 90 C LIG 1 -18.027 -2.843 -0.035 0.00 0.00 +0.038 A ATOM 91 C LIG 1 -19.108 -2.043 0.315 0.00 0.00 +0.123 A ATOM 92 F LIG 1 -19.965 -2.468 1.254 0.00 0.00 -0.205 F ATOM 93 C LIG 1 -19.310 -0.807 -0.288 0.00 0.00 +0.038 A ATOM 94 C LIG 1 -18.417 -0.364 -1.264 0.00 0.00 +0.007 A ENDBRANCH 87 88 ENDBRANCH 79 87 ENDBRANCH 71 72 ENDBRANCH 69 71 ENDBRANCH 62 68 ENDBRANCH 56 62 ENDBRANCH 52 58 ENDBRANCH 51 53 ENDBRANCH 1 51 TORSDOF 18