REMARK Name = BDB013780 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.857 -0.970 -0.361 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -0.235 -1.727 -0.793 0.00 0.00 +0.013 A ATOM 3 C LIG 1 -1.524 -1.396 -0.367 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -1.737 -0.322 0.509 0.00 0.00 -0.030 A ATOM 5 C LIG 1 -0.632 0.432 0.935 0.00 0.00 +0.006 A ATOM 6 C LIG 1 0.659 0.113 0.502 0.00 0.00 +0.013 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 3.116 -0.364 -1.023 0.00 0.00 -0.307 N ATOM 8 H LIG 1 2.751 0.571 -1.154 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 2.219 -1.384 -0.774 0.00 0.00 +0.244 C ATOM 10 O LIG 1 2.501 -2.569 -0.890 0.00 0.00 -0.270 OA BRANCH 7 15 ATOM 11 C LIG 1 7.828 -1.672 -0.565 0.00 0.00 +0.237 C ATOM 12 N LIG 1 6.702 -0.889 -0.748 0.00 0.00 -0.287 N ATOM 13 C LIG 1 6.685 0.083 -1.852 0.00 0.00 +0.164 C ATOM 14 C LIG 1 5.235 0.566 -1.890 0.00 0.00 +0.055 C ATOM 15 C LIG 1 4.446 -0.677 -1.509 0.00 0.00 +0.093 C ATOM 16 C LIG 1 5.346 -1.352 -0.458 0.00 0.00 +0.131 C ATOM 17 O LIG 1 8.850 -1.480 -1.235 0.00 0.00 -0.274 OA BRANCH 13 18 ATOM 18 C LIG 1 7.595 1.312 -1.689 0.00 0.00 +0.234 C ATOM 19 N LIG 1 7.897 1.645 -0.388 0.00 0.00 -0.307 N ATOM 20 H LIG 1 7.459 1.102 0.342 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 7.879 2.027 -2.649 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 8.507 2.917 -0.029 0.00 0.00 +0.103 C ATOM 23 C LIG 1 7.442 3.828 0.556 0.00 0.00 -0.024 A ATOM 24 C LIG 1 7.375 4.101 1.936 0.00 0.00 -0.042 A ATOM 25 C LIG 1 6.356 4.932 2.425 0.00 0.00 +0.004 A ATOM 26 C LIG 1 5.403 5.476 1.563 0.00 0.00 +0.000 A ATOM 27 C LIG 1 5.462 5.204 0.200 0.00 0.00 +0.000 A ATOM 28 C LIG 1 8.421 3.589 2.896 0.00 0.00 +0.035 C ATOM 29 C LIG 1 9.215 2.407 2.349 0.00 0.00 +0.007 C ATOM 30 C LIG 1 6.474 4.385 -0.299 0.00 0.00 +0.006 A ATOM 31 C LIG 1 9.686 2.694 0.928 0.00 0.00 +0.027 C ENDBRANCH 19 22 ENDBRANCH 13 18 BRANCH 11 32 ATOM 32 C LIG 1 7.830 -2.747 0.560 0.00 0.00 +0.164 C BRANCH 32 34 ATOM 33 C LIG 1 8.157 -4.939 -0.540 0.00 0.00 +0.230 C ATOM 34 N LIG 1 8.700 -3.811 0.045 0.00 0.00 -0.302 N ATOM 35 H LIG 1 9.593 -3.490 -0.314 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 6.963 -5.215 -0.442 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 9.184 -5.862 -1.248 0.00 0.00 +0.137 C ATOM 38 C LIG 1 9.940 -5.141 -2.364 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 39 C LIG 1 7.746 -6.994 -2.910 0.00 0.00 +0.101 C ATOM 40 N LIG 1 8.536 -7.123 -1.690 0.00 0.00 -0.309 NA ATOM 41 H LIG 1 7.894 -7.400 -0.940 0.00 0.00 +0.122 HD ENDBRANCH 37 40 ENDBRANCH 33 37 ENDBRANCH 32 34 BRANCH 32 42 ATOM 42 C LIG 1 8.330 -2.215 1.940 0.00 0.00 -0.011 C ATOM 43 C LIG 1 9.682 -1.486 1.836 0.00 0.00 +0.013 C ATOM 44 C LIG 1 7.292 -1.257 2.553 0.00 0.00 +0.013 C ATOM 45 C LIG 1 8.496 -3.398 2.922 0.00 0.00 +0.013 C ENDBRANCH 32 42 ENDBRANCH 11 32 ENDBRANCH 7 15 ENDBRANCH 1 9 BRANCH 4 46 ATOM 46 C LIG 1 -3.129 -0.018 1.025 0.00 0.00 +0.143 C BRANCH 46 47 ATOM 47 N LIG 1 -3.958 0.779 0.104 0.00 0.00 -0.289 N ATOM 48 C LIG 1 -4.860 0.065 -0.682 0.00 0.00 +0.237 C ATOM 49 O LIG 1 -4.723 -1.165 -0.764 0.00 0.00 -0.274 OA BRANCH 48 50 ATOM 50 C LIG 1 -5.978 0.722 -1.542 0.00 0.00 +0.167 C ATOM 51 N LIG 1 -6.894 -0.224 -2.269 0.00 0.00 -0.284 N ATOM 52 C LIG 1 -7.816 -1.091 -1.660 0.00 0.00 +0.237 C ATOM 53 O LIG 1 -8.869 -1.403 -2.238 0.00 0.00 -0.274 OA ATOM 54 C LIG 1 -7.400 0.396 -3.493 0.00 0.00 +0.144 C ATOM 55 C LIG 1 -8.133 1.682 -3.153 0.00 0.00 -0.027 A ATOM 56 C LIG 1 -7.867 2.361 -1.942 0.00 0.00 -0.040 A ATOM 57 C LIG 1 -8.557 3.544 -1.643 0.00 0.00 +0.004 A ATOM 58 C LIG 1 -9.488 4.061 -2.543 0.00 0.00 +0.000 A ATOM 59 C LIG 1 -9.738 3.402 -3.746 0.00 0.00 +0.000 A ATOM 60 C LIG 1 -9.063 2.220 -4.053 0.00 0.00 +0.005 A ATOM 61 C LIG 1 -6.862 1.814 -0.938 0.00 0.00 +0.067 C BRANCH 52 62 ATOM 62 C LIG 1 -7.602 -1.647 -0.228 0.00 0.00 +0.164 C BRANCH 62 63 ATOM 63 N LIG 1 -8.790 -1.196 0.522 0.00 0.00 -0.302 N ATOM 64 H LIG 1 -9.668 -1.316 0.028 0.00 0.00 +0.150 HD ATOM 65 C LIG 1 -8.725 -0.343 1.594 0.00 0.00 +0.230 C ATOM 66 O LIG 1 -7.649 0.018 2.078 0.00 0.00 -0.274 OA BRANCH 65 67 ATOM 67 C LIG 1 -10.085 0.078 2.223 0.00 0.00 +0.137 C ATOM 68 C LIG 1 -11.238 0.218 1.230 0.00 0.00 +0.034 C BRANCH 67 69 ATOM 69 N LIG 1 -9.895 1.301 3.047 0.00 0.00 -0.309 NA ATOM 70 H LIG 1 -9.025 1.158 3.571 0.00 0.00 +0.122 HD ATOM 71 C LIG 1 -9.747 2.524 2.265 0.00 0.00 +0.101 C ENDBRANCH 67 69 ENDBRANCH 65 67 ENDBRANCH 62 63 BRANCH 62 72 ATOM 72 C LIG 1 -7.479 -3.213 -0.175 0.00 0.00 -0.011 C ATOM 73 C LIG 1 -6.941 -3.616 1.215 0.00 0.00 +0.013 C ATOM 74 C LIG 1 -6.499 -3.756 -1.235 0.00 0.00 +0.013 C ATOM 75 C LIG 1 -8.832 -3.936 -0.382 0.00 0.00 +0.013 C ENDBRANCH 62 72 ENDBRANCH 52 62 ENDBRANCH 48 50 BRANCH 47 76 ATOM 76 C LIG 1 -3.644 2.227 0.077 0.00 0.00 +0.104 C ATOM 77 C LIG 1 -3.447 2.762 -1.348 0.00 0.00 +0.033 C BRANCH 76 78 ATOM 78 C LIG 1 -4.493 3.091 1.008 0.00 0.00 -0.027 A ATOM 79 C LIG 1 -4.449 4.494 0.917 0.00 0.00 +0.005 A ATOM 80 C LIG 1 -5.212 5.299 1.768 0.00 0.00 +0.000 A ATOM 81 C LIG 1 -6.020 4.721 2.741 0.00 0.00 +0.000 A ATOM 82 C LIG 1 -6.059 3.338 2.866 0.00 0.00 +0.000 A ATOM 83 C LIG 1 -5.299 2.531 2.015 0.00 0.00 +0.005 A ENDBRANCH 76 78 ENDBRANCH 47 76 ENDBRANCH 46 47 ENDBRANCH 4 46 TORSDOF 19