REMARK Name = BDB042335 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.465 -2.008 -0.301 0.00 0.00 +0.124 A ATOM 2 C LIG 1 0.778 -1.551 -0.755 0.00 0.00 +0.091 A ATOM 3 C LIG 1 1.964 -2.105 -0.273 0.00 0.00 +0.124 A ATOM 4 C LIG 1 1.898 -3.112 0.693 0.00 0.00 +0.046 A ATOM 5 C LIG 1 0.664 -3.578 1.149 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -0.519 -3.030 0.647 0.00 0.00 +0.046 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 3.230 -1.735 -0.629 0.00 0.00 -0.489 OA BRANCH 7 8 ATOM 8 C LIG 1 3.415 -1.058 -1.877 0.00 0.00 +0.261 C BRANCH 8 9 ATOM 9 C LIG 1 3.712 0.440 -1.693 0.00 0.00 +0.170 C ATOM 10 O LIG 1 2.512 1.130 -1.291 0.00 0.00 -0.371 OA ATOM 11 C LIG 1 2.760 2.530 -1.131 0.00 0.00 +0.175 C ATOM 12 C LIG 1 3.880 2.795 -0.115 0.00 0.00 +0.112 C ATOM 13 N LIG 1 5.131 2.126 -0.531 0.00 0.00 -0.296 NA ATOM 14 C LIG 1 4.850 0.678 -0.673 0.00 0.00 +0.119 C BRANCH 13 15 ATOM 15 C LIG 1 6.221 2.371 0.437 0.00 0.00 +0.104 C BRANCH 15 16 ATOM 16 C LIG 1 7.458 2.996 -0.266 0.00 0.00 +0.085 C ATOM 17 N LIG 1 8.612 3.034 0.672 0.00 0.00 -0.287 NA ATOM 18 C LIG 1 9.328 4.314 0.647 0.00 0.00 +0.103 C ATOM 19 C LIG 1 9.493 4.965 -0.752 0.00 0.00 +0.065 C ATOM 20 C LIG 1 10.577 4.265 -1.578 0.00 0.00 +0.025 C ATOM 21 N LIG 1 8.243 5.047 -1.538 0.00 0.00 -0.311 NA ATOM 22 H LIG 1 8.367 4.584 -2.437 0.00 0.00 +0.122 HD ATOM 23 C LIG 1 7.110 4.405 -0.839 0.00 0.00 +0.101 C BRANCH 17 24 ATOM 24 C LIG 1 9.491 1.853 0.578 0.00 0.00 +0.181 C BRANCH 24 25 ATOM 25 C LIG 1 9.302 0.902 1.766 0.00 0.00 +0.234 C ATOM 26 N LIG 1 10.148 -0.191 1.882 0.00 0.00 -0.268 N ATOM 27 C LIG 1 11.159 -0.712 1.055 0.00 0.00 +0.058 A ATOM 28 C LIG 1 11.746 -1.823 1.656 0.00 0.00 +0.070 A ATOM 29 N LIG 1 12.748 -2.558 1.133 0.00 0.00 -0.257 NA ATOM 30 C LIG 1 13.189 -2.158 -0.077 0.00 0.00 +0.115 A ATOM 31 C LIG 1 12.674 -1.064 -0.777 0.00 0.00 -0.023 A ATOM 32 C LIG 1 11.158 -2.099 3.022 0.00 0.00 +0.025 C ATOM 33 C LIG 1 12.190 -1.803 4.114 0.00 0.00 +0.019 C ATOM 34 C LIG 1 10.646 -3.536 3.133 0.00 0.00 +0.019 C ATOM 35 C LIG 1 11.632 -0.326 -0.185 0.00 0.00 +0.030 A ATOM 36 C LIG 1 10.002 -1.079 3.049 0.00 0.00 +0.126 C ATOM 37 O LIG 1 8.427 1.090 2.618 0.00 0.00 -0.274 OA BRANCH 31 38 ATOM 38 C LIG 1 13.240 -0.678 -2.119 0.00 0.00 +0.073 C BRANCH 38 39 ATOM 39 C LIG 1 14.297 0.390 -2.040 0.00 0.00 -0.025 A ATOM 40 C LIG 1 15.637 0.064 -1.849 0.00 0.00 +0.114 A ATOM 41 N LIG 1 16.634 0.972 -1.751 0.00 0.00 -0.263 NA ATOM 42 C LIG 1 16.283 2.272 -1.838 0.00 0.00 +0.111 A ATOM 43 C LIG 1 14.981 2.704 -2.026 0.00 0.00 +0.020 A ATOM 44 C LIG 1 13.975 1.748 -2.127 0.00 0.00 +0.007 A ENDBRANCH 38 39 ENDBRANCH 31 38 ENDBRANCH 24 25 ENDBRANCH 17 24 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 3 7 BRANCH 1 45 ATOM 45 O LIG 1 -1.538 -1.382 -0.870 0.00 0.00 -0.489 OA BRANCH 45 46 ATOM 46 C LIG 1 -2.838 -1.663 -0.338 0.00 0.00 +0.261 C BRANCH 46 49 ATOM 47 N LIG 1 -6.096 -1.790 -0.349 0.00 0.00 -0.296 NA ATOM 48 C LIG 1 -5.188 -0.629 -0.287 0.00 0.00 +0.119 C ATOM 49 C LIG 1 -3.852 -0.756 -1.058 0.00 0.00 +0.170 C ATOM 50 O LIG 1 -4.019 -1.210 -2.419 0.00 0.00 -0.371 OA ATOM 51 C LIG 1 -5.315 -1.739 -2.710 0.00 0.00 +0.175 C ATOM 52 C LIG 1 -5.859 -2.594 -1.560 0.00 0.00 +0.112 C BRANCH 47 53 ATOM 53 C LIG 1 -6.110 -2.593 0.885 0.00 0.00 +0.104 C BRANCH 53 59 ATOM 54 C LIG 1 -10.119 -5.683 1.078 0.00 0.00 +0.025 C ATOM 55 C LIG 1 -9.345 -5.129 2.277 0.00 0.00 +0.065 C ATOM 56 N LIG 1 -7.975 -5.681 2.276 0.00 0.00 -0.311 NA ATOM 57 H LIG 1 -7.880 -6.365 1.530 0.00 0.00 +0.122 HD ATOM 58 C LIG 1 -6.961 -4.630 2.109 0.00 0.00 +0.101 C ATOM 59 C LIG 1 -7.328 -3.566 1.031 0.00 0.00 +0.085 C ATOM 60 N LIG 1 -8.567 -2.828 1.395 0.00 0.00 -0.287 NA ATOM 61 C LIG 1 -9.420 -3.577 2.339 0.00 0.00 +0.103 C BRANCH 60 62 ATOM 62 C LIG 1 -9.301 -2.310 0.227 0.00 0.00 +0.181 C BRANCH 62 63 ATOM 63 C LIG 1 -10.283 -1.163 0.576 0.00 0.00 +0.234 C ATOM 64 N LIG 1 -10.835 -0.521 -0.529 0.00 0.00 -0.268 N ATOM 65 C LIG 1 -11.864 0.434 -0.492 0.00 0.00 +0.058 A ATOM 66 C LIG 1 -12.164 0.894 -1.766 0.00 0.00 +0.070 A ATOM 67 N LIG 1 -13.117 1.802 -2.058 0.00 0.00 -0.257 NA ATOM 68 C LIG 1 -13.810 2.269 -0.995 0.00 0.00 +0.115 A ATOM 69 C LIG 1 -13.598 1.862 0.328 0.00 0.00 -0.023 A ATOM 70 C LIG 1 -11.288 0.241 -2.811 0.00 0.00 +0.025 C ATOM 71 C LIG 1 -10.432 1.285 -3.534 0.00 0.00 +0.019 C ATOM 72 C LIG 1 -12.129 -0.558 -3.808 0.00 0.00 +0.019 C ATOM 73 C LIG 1 -12.589 0.920 0.579 0.00 0.00 +0.030 A ATOM 74 C LIG 1 -10.417 -0.693 -1.935 0.00 0.00 +0.126 C ATOM 75 O LIG 1 -10.579 -0.875 1.736 0.00 0.00 -0.274 OA BRANCH 69 76 ATOM 76 C LIG 1 -14.434 2.415 1.452 0.00 0.00 +0.073 C BRANCH 76 77 ATOM 77 C LIG 1 -14.113 3.842 1.803 0.00 0.00 -0.025 A ATOM 78 C LIG 1 -15.005 4.870 1.507 0.00 0.00 +0.114 A ATOM 79 N LIG 1 -14.789 6.173 1.788 0.00 0.00 -0.263 NA ATOM 80 C LIG 1 -13.620 6.473 2.392 0.00 0.00 +0.111 A ATOM 81 C LIG 1 -12.664 5.531 2.734 0.00 0.00 +0.020 A ATOM 82 C LIG 1 -12.916 4.195 2.432 0.00 0.00 +0.007 A ENDBRANCH 76 77 ENDBRANCH 69 76 ENDBRANCH 62 63 ENDBRANCH 60 62 ENDBRANCH 53 59 ENDBRANCH 47 53 ENDBRANCH 46 49 ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 18