REMARK Name = BDB042239 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.777 0.212 1.459 0.00 0.00 +0.121 A ATOM 2 C LIG 1 2.696 -1.013 0.809 0.00 0.00 +0.046 A ATOM 3 C LIG 1 1.456 -1.649 0.654 0.00 0.00 +0.012 A ATOM 4 C LIG 1 0.270 -1.098 1.170 0.00 0.00 -0.018 A ATOM 5 C LIG 1 0.387 0.105 1.882 0.00 0.00 +0.012 A ATOM 6 C LIG 1 1.620 0.755 2.013 0.00 0.00 +0.046 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -1.045 -1.734 0.920 0.00 0.00 -0.018 A ATOM 8 C LIG 1 -2.199 -0.958 0.708 0.00 0.00 +0.012 A ATOM 9 C LIG 1 -3.428 -1.544 0.388 0.00 0.00 +0.046 A ATOM 10 C LIG 1 -3.526 -2.923 0.232 0.00 0.00 +0.121 A ATOM 11 C LIG 1 -2.415 -3.718 0.495 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -1.191 -3.130 0.836 0.00 0.00 +0.012 A BRANCH 10 13 ATOM 13 O LIG 1 -4.666 -3.580 -0.141 0.00 0.00 -0.489 OA BRANCH 13 14 ATOM 14 C LIG 1 -5.454 -2.917 -1.140 0.00 0.00 +0.261 C BRANCH 14 15 ATOM 15 C LIG 1 -6.859 -2.622 -0.605 0.00 0.00 +0.170 C ATOM 16 O LIG 1 -6.793 -1.770 0.551 0.00 0.00 -0.371 OA ATOM 17 C LIG 1 -8.091 -1.635 1.155 0.00 0.00 +0.175 C ATOM 18 C LIG 1 -9.242 -1.626 0.124 0.00 0.00 +0.112 C ATOM 19 N LIG 1 -8.849 -1.111 -1.206 0.00 0.00 -0.296 NA ATOM 20 C LIG 1 -7.721 -1.939 -1.703 0.00 0.00 +0.119 C BRANCH 19 21 ATOM 21 C LIG 1 -8.474 0.320 -1.148 0.00 0.00 +0.104 C BRANCH 21 22 ATOM 22 C LIG 1 -9.667 1.314 -0.918 0.00 0.00 +0.085 C ATOM 23 N LIG 1 -10.539 1.581 -2.092 0.00 0.00 -0.287 NA ATOM 24 C LIG 1 -9.818 2.289 -3.170 0.00 0.00 +0.103 C ATOM 25 C LIG 1 -8.845 3.387 -2.646 0.00 0.00 +0.065 C ATOM 26 C LIG 1 -8.816 4.590 -3.587 0.00 0.00 +0.025 C ATOM 27 N LIG 1 -9.216 3.833 -1.290 0.00 0.00 -0.311 NA ATOM 28 H LIG 1 -10.206 4.081 -1.327 0.00 0.00 +0.122 HD ATOM 29 C LIG 1 -9.113 2.680 -0.367 0.00 0.00 +0.101 C BRANCH 23 30 ATOM 30 C LIG 1 -11.274 0.420 -2.623 0.00 0.00 +0.181 C BRANCH 30 31 ATOM 31 C LIG 1 -12.277 -0.195 -1.627 0.00 0.00 +0.234 C ATOM 32 N LIG 1 -13.323 0.615 -1.195 0.00 0.00 -0.268 N ATOM 33 C LIG 1 -14.428 0.212 -0.478 0.00 0.00 +0.057 A ATOM 34 C LIG 1 -15.249 1.235 -0.216 0.00 0.00 +0.048 A ATOM 35 N LIG 1 -16.424 1.060 0.458 0.00 0.00 -0.324 N ATOM 36 H LIG 1 -17.043 1.838 0.642 0.00 0.00 +0.169 HD ATOM 37 C LIG 1 -16.853 -0.175 0.900 0.00 0.00 +0.253 A ATOM 38 C LIG 1 -15.933 -1.333 0.622 0.00 0.00 +0.023 A ATOM 39 O LIG 1 -17.931 -0.312 1.469 0.00 0.00 -0.268 OA ATOM 40 C LIG 1 -14.745 2.542 -0.751 0.00 0.00 +0.023 C ATOM 41 C LIG 1 -15.698 3.154 -1.782 0.00 0.00 +0.019 C ATOM 42 C LIG 1 -14.458 3.541 0.376 0.00 0.00 +0.019 C ATOM 43 C LIG 1 -14.785 -1.113 -0.054 0.00 0.00 +0.034 A ATOM 44 C LIG 1 -13.425 2.075 -1.426 0.00 0.00 +0.126 C ATOM 45 O LIG 1 -12.162 -1.380 -1.304 0.00 0.00 -0.274 OA BRANCH 38 46 ATOM 46 C LIG 1 -16.392 -2.697 1.047 0.00 0.00 +0.075 C BRANCH 46 47 ATOM 47 C LIG 1 -16.079 -3.017 2.492 0.00 0.00 -0.043 A ATOM 48 C LIG 1 -17.051 -2.836 3.488 0.00 0.00 +0.007 A ATOM 49 C LIG 1 -16.763 -3.138 4.820 0.00 0.00 +0.038 A ATOM 50 C LIG 1 -15.503 -3.614 5.156 0.00 0.00 +0.123 A ATOM 51 F LIG 1 -15.230 -3.911 6.435 0.00 0.00 -0.205 F ATOM 52 C LIG 1 -14.521 -3.788 4.189 0.00 0.00 +0.038 A ATOM 53 C LIG 1 -14.806 -3.486 2.857 0.00 0.00 +0.007 A ENDBRANCH 46 47 ENDBRANCH 38 46 ENDBRANCH 30 31 ENDBRANCH 23 30 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 4 7 BRANCH 1 54 ATOM 54 O LIG 1 3.889 0.990 1.601 0.00 0.00 -0.489 OA BRANCH 54 55 ATOM 55 C LIG 1 5.161 0.482 1.185 0.00 0.00 +0.261 C BRANCH 55 58 ATOM 56 N LIG 1 7.950 0.984 -0.680 0.00 0.00 -0.296 NA ATOM 57 C LIG 1 6.800 0.069 -0.768 0.00 0.00 +0.119 C ATOM 58 C LIG 1 5.411 0.612 -0.329 0.00 0.00 +0.170 C ATOM 59 O LIG 1 5.171 1.946 -0.818 0.00 0.00 -0.371 OA ATOM 60 C LIG 1 6.256 2.838 -0.576 0.00 0.00 +0.175 C ATOM 61 C LIG 1 7.550 2.306 -1.204 0.00 0.00 +0.112 C BRANCH 56 62 ATOM 62 C LIG 1 8.621 1.102 0.627 0.00 0.00 +0.104 C BRANCH 62 68 ATOM 63 C LIG 1 10.188 -3.974 3.019 0.00 0.00 +0.025 C ATOM 64 C LIG 1 9.482 -2.898 2.194 0.00 0.00 +0.065 C ATOM 65 N LIG 1 8.930 -1.883 3.113 0.00 0.00 -0.311 NA ATOM 66 H LIG 1 9.706 -1.480 3.641 0.00 0.00 +0.122 HD ATOM 67 C LIG 1 8.314 -0.805 2.317 0.00 0.00 +0.101 C ATOM 68 C LIG 1 9.291 -0.151 1.295 0.00 0.00 +0.085 C ATOM 69 N LIG 1 9.848 -1.184 0.384 0.00 0.00 -0.287 NA ATOM 70 C LIG 1 10.458 -2.287 1.154 0.00 0.00 +0.103 C BRANCH 69 71 ATOM 71 C LIG 1 10.752 -0.690 -0.678 0.00 0.00 +0.181 C BRANCH 71 72 ATOM 72 C LIG 1 12.068 -0.027 -0.215 0.00 0.00 +0.234 C ATOM 73 N LIG 1 13.046 0.102 -1.203 0.00 0.00 -0.268 N ATOM 74 C LIG 1 14.245 0.769 -1.091 0.00 0.00 +0.057 A ATOM 75 C LIG 1 14.951 0.712 -2.224 0.00 0.00 +0.048 A ATOM 76 N LIG 1 16.163 1.331 -2.349 0.00 0.00 -0.324 N ATOM 77 H LIG 1 16.683 1.299 -3.215 0.00 0.00 +0.169 HD ATOM 78 C LIG 1 16.734 2.066 -1.330 0.00 0.00 +0.253 A ATOM 79 C LIG 1 15.962 2.115 -0.040 0.00 0.00 +0.023 A ATOM 80 O LIG 1 17.800 2.651 -1.483 0.00 0.00 -0.268 OA ATOM 81 C LIG 1 14.269 -0.074 -3.304 0.00 0.00 +0.023 C ATOM 82 C LIG 1 13.996 0.767 -4.554 0.00 0.00 +0.019 C ATOM 83 C LIG 1 15.064 -1.336 -3.665 0.00 0.00 +0.019 C ATOM 84 C LIG 1 14.765 1.495 0.036 0.00 0.00 +0.034 A ATOM 85 C LIG 1 12.942 -0.439 -2.580 0.00 0.00 +0.126 C ATOM 86 O LIG 1 12.222 0.386 0.939 0.00 0.00 -0.274 OA BRANCH 79 87 ATOM 87 C LIG 1 16.552 2.911 1.088 0.00 0.00 +0.075 C BRANCH 87 88 ATOM 88 C LIG 1 17.547 2.126 1.916 0.00 0.00 -0.043 A ATOM 89 C LIG 1 17.108 1.284 2.950 0.00 0.00 +0.007 A ATOM 90 C LIG 1 18.029 0.559 3.709 0.00 0.00 +0.038 A ATOM 91 C LIG 1 19.386 0.673 3.433 0.00 0.00 +0.123 A ATOM 92 F LIG 1 20.269 -0.020 4.165 0.00 0.00 -0.205 F ATOM 93 C LIG 1 19.842 1.495 2.410 0.00 0.00 +0.038 A ATOM 94 C LIG 1 18.922 2.218 1.648 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 55 58 ENDBRANCH 54 55 ENDBRANCH 1 54 TORSDOF 19