REMARK Name = BDB042301 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.397 -0.410 -0.241 0.00 0.00 +0.124 A ATOM 2 C LIG 1 -1.531 -0.215 -1.042 0.00 0.00 +0.091 A ATOM 3 C LIG 1 -2.345 0.907 -0.874 0.00 0.00 +0.124 A ATOM 4 C LIG 1 -2.011 1.836 0.112 0.00 0.00 +0.046 A ATOM 5 C LIG 1 -0.888 1.642 0.921 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -0.081 0.515 0.748 0.00 0.00 +0.046 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 -3.480 1.199 -1.587 0.00 0.00 -0.489 OA BRANCH 7 8 ATOM 8 C LIG 1 -3.964 0.203 -2.498 0.00 0.00 +0.261 C BRANCH 8 9 ATOM 9 C LIG 1 -4.699 -0.927 -1.761 0.00 0.00 +0.170 C ATOM 10 O LIG 1 -4.814 -2.072 -2.625 0.00 0.00 -0.371 OA ATOM 11 C LIG 1 -5.436 -3.156 -1.920 0.00 0.00 +0.175 C ATOM 12 C LIG 1 -6.829 -2.757 -1.405 0.00 0.00 +0.112 C ATOM 13 N LIG 1 -6.851 -1.527 -0.577 0.00 0.00 -0.296 NA ATOM 14 C LIG 1 -6.105 -0.475 -1.304 0.00 0.00 +0.119 C BRANCH 13 15 ATOM 15 C LIG 1 -6.351 -1.769 0.795 0.00 0.00 +0.104 C BRANCH 15 16 ATOM 16 C LIG 1 -6.695 -0.709 1.905 0.00 0.00 +0.085 C ATOM 17 N LIG 1 -8.080 -0.176 1.774 0.00 0.00 -0.287 NA ATOM 18 C LIG 1 -8.169 1.236 2.194 0.00 0.00 +0.103 C ATOM 19 C LIG 1 -7.219 1.705 3.334 0.00 0.00 +0.065 C ATOM 20 C LIG 1 -7.757 1.310 4.714 0.00 0.00 +0.025 C ATOM 21 N LIG 1 -5.812 1.263 3.203 0.00 0.00 -0.311 NA ATOM 22 H LIG 1 -5.535 0.745 4.036 0.00 0.00 +0.122 HD ATOM 23 C LIG 1 -5.620 0.409 2.015 0.00 0.00 +0.101 C BRANCH 17 24 ATOM 24 C LIG 1 -9.053 -1.060 2.440 0.00 0.00 +0.181 C BRANCH 24 25 ATOM 25 C LIG 1 -10.518 -0.692 2.147 0.00 0.00 +0.234 C ATOM 26 N LIG 1 -10.992 -0.931 0.864 0.00 0.00 -0.268 N ATOM 27 C LIG 1 -12.294 -0.833 0.430 0.00 0.00 +0.057 A ATOM 28 C LIG 1 -12.411 -1.157 -0.861 0.00 0.00 +0.048 A ATOM 29 N LIG 1 -13.623 -1.168 -1.494 0.00 0.00 -0.324 N ATOM 30 H LIG 1 -13.704 -1.435 -2.468 0.00 0.00 +0.169 HD ATOM 31 C LIG 1 -14.803 -0.872 -0.849 0.00 0.00 +0.253 A ATOM 32 C LIG 1 -14.684 -0.479 0.600 0.00 0.00 +0.023 A ATOM 33 O LIG 1 -15.883 -0.939 -1.426 0.00 0.00 -0.268 OA ATOM 34 C LIG 1 -11.102 -1.533 -1.489 0.00 0.00 +0.023 C ATOM 35 C LIG 1 -10.740 -0.619 -2.661 0.00 0.00 +0.019 C ATOM 36 C LIG 1 -11.087 -3.003 -1.924 0.00 0.00 +0.019 C ATOM 37 C LIG 1 -13.467 -0.485 1.186 0.00 0.00 +0.034 A ATOM 38 C LIG 1 -10.143 -1.304 -0.288 0.00 0.00 +0.126 C ATOM 39 O LIG 1 -11.218 -0.264 3.072 0.00 0.00 -0.274 OA BRANCH 32 40 ATOM 40 C LIG 1 -15.954 -0.166 1.335 0.00 0.00 +0.075 C BRANCH 40 41 ATOM 41 C LIG 1 -16.399 1.271 1.189 0.00 0.00 -0.043 A ATOM 42 C LIG 1 -17.300 1.637 0.176 0.00 0.00 +0.007 A ATOM 43 C LIG 1 -17.701 2.965 0.032 0.00 0.00 +0.038 A ATOM 44 C LIG 1 -17.206 3.927 0.903 0.00 0.00 +0.123 A ATOM 45 F LIG 1 -17.595 5.202 0.767 0.00 0.00 -0.205 F ATOM 46 C LIG 1 -16.309 3.588 1.910 0.00 0.00 +0.038 A ATOM 47 C LIG 1 -15.901 2.261 2.050 0.00 0.00 +0.007 A ENDBRANCH 40 41 ENDBRANCH 32 40 ENDBRANCH 24 25 ENDBRANCH 17 24 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 3 7 BRANCH 1 48 ATOM 48 O LIG 1 0.290 -1.557 -0.516 0.00 0.00 -0.489 OA BRANCH 48 49 ATOM 49 C LIG 1 1.675 -1.639 -0.170 0.00 0.00 +0.261 C BRANCH 49 52 ATOM 50 N LIG 1 5.008 -0.395 -1.643 0.00 0.00 -0.296 NA ATOM 51 C LIG 1 4.057 -0.916 -0.641 0.00 0.00 +0.119 C ATOM 52 C LIG 1 2.564 -0.725 -1.026 0.00 0.00 +0.170 C ATOM 53 O LIG 1 2.380 -1.019 -2.417 0.00 0.00 -0.371 OA ATOM 54 C LIG 1 3.152 -0.144 -3.255 0.00 0.00 +0.175 C ATOM 55 C LIG 1 4.343 0.541 -2.549 0.00 0.00 +0.112 C BRANCH 50 56 ATOM 56 C LIG 1 6.247 0.131 -1.056 0.00 0.00 +0.104 C BRANCH 56 62 ATOM 57 C LIG 1 10.128 -3.816 0.689 0.00 0.00 +0.025 C ATOM 58 C LIG 1 9.460 -2.654 -0.043 0.00 0.00 +0.065 C ATOM 59 N LIG 1 8.305 -3.170 -0.788 0.00 0.00 -0.311 NA ATOM 60 H LIG 1 8.610 -3.813 -1.518 0.00 0.00 +0.122 HD ATOM 61 C LIG 1 7.515 -2.081 -1.382 0.00 0.00 +0.101 C ATOM 62 C LIG 1 7.138 -0.955 -0.370 0.00 0.00 +0.085 C ATOM 63 N LIG 1 8.325 -0.392 0.356 0.00 0.00 -0.287 NA ATOM 64 C LIG 1 9.056 -1.538 0.959 0.00 0.00 +0.103 C BRANCH 63 65 ATOM 65 C LIG 1 9.192 0.447 -0.506 0.00 0.00 +0.181 C BRANCH 65 66 ATOM 66 C LIG 1 10.403 1.076 0.224 0.00 0.00 +0.234 C ATOM 67 N LIG 1 11.387 1.595 -0.620 0.00 0.00 -0.268 N ATOM 68 C LIG 1 12.640 2.026 -0.248 0.00 0.00 +0.057 A ATOM 69 C LIG 1 13.309 2.559 -1.276 0.00 0.00 +0.048 A ATOM 70 N LIG 1 14.589 3.014 -1.139 0.00 0.00 -0.324 N ATOM 71 H LIG 1 15.086 3.430 -1.917 0.00 0.00 +0.169 HD ATOM 72 C LIG 1 15.286 2.933 0.048 0.00 0.00 +0.253 A ATOM 73 C LIG 1 14.559 2.296 1.201 0.00 0.00 +0.023 A ATOM 74 O LIG 1 16.432 3.359 0.147 0.00 0.00 -0.268 OA ATOM 75 C LIG 1 12.507 2.580 -2.546 0.00 0.00 +0.023 C ATOM 76 C LIG 1 13.206 1.842 -3.690 0.00 0.00 +0.019 C ATOM 77 C LIG 1 12.157 4.015 -2.958 0.00 0.00 +0.019 C ATOM 78 C LIG 1 13.278 1.904 1.034 0.00 0.00 +0.034 A ATOM 79 C LIG 1 11.240 1.808 -2.080 0.00 0.00 +0.126 C ATOM 80 O LIG 1 10.480 1.127 1.452 0.00 0.00 -0.274 OA BRANCH 73 81 ATOM 81 C LIG 1 15.307 2.135 2.493 0.00 0.00 +0.075 C BRANCH 81 82 ATOM 82 C LIG 1 16.049 0.817 2.567 0.00 0.00 -0.043 A ATOM 83 C LIG 1 15.423 -0.325 3.092 0.00 0.00 +0.007 A ATOM 84 C LIG 1 16.093 -1.550 3.116 0.00 0.00 +0.038 A ATOM 85 C LIG 1 17.385 -1.636 2.611 0.00 0.00 +0.123 A ATOM 86 F LIG 1 18.021 -2.815 2.623 0.00 0.00 -0.205 F ATOM 87 C LIG 1 18.022 -0.518 2.085 0.00 0.00 +0.038 A ATOM 88 C LIG 1 17.354 0.707 2.063 0.00 0.00 +0.007 A ENDBRANCH 81 82 ENDBRANCH 73 81 ENDBRANCH 65 66 ENDBRANCH 63 65 ENDBRANCH 56 62 ENDBRANCH 50 56 ENDBRANCH 49 52 ENDBRANCH 48 49 ENDBRANCH 1 48 TORSDOF 18