REMARK Name = BDB044664 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.095 -1.586 -1.813 0.00 0.00 +0.037 A ATOM 2 C LIG 1 0.583 -1.736 -0.511 0.00 0.00 +0.013 A ATOM 3 C LIG 1 1.918 -1.452 -0.226 0.00 0.00 +0.006 A ATOM 4 C LIG 1 2.784 -1.002 -1.234 0.00 0.00 -0.030 A ATOM 5 C LIG 1 2.303 -0.904 -2.546 0.00 0.00 +0.006 A ATOM 6 C LIG 1 0.972 -1.199 -2.833 0.00 0.00 +0.013 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 -2.247 -1.602 -1.147 0.00 0.00 -0.307 N ATOM 8 H LIG 1 -1.927 -1.115 -0.320 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -1.331 -1.815 -2.160 0.00 0.00 +0.244 C ATOM 10 O LIG 1 -1.645 -2.127 -3.298 0.00 0.00 -0.270 OA BRANCH 7 15 ATOM 11 C LIG 1 -6.356 0.730 -2.323 0.00 0.00 +0.237 C ATOM 12 N LIG 1 -5.530 -0.097 -1.575 0.00 0.00 -0.287 N ATOM 13 C LIG 1 -5.897 -1.220 -0.701 0.00 0.00 +0.164 C ATOM 14 C LIG 1 -4.550 -1.824 -0.281 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -3.655 -1.528 -1.470 0.00 0.00 +0.093 C ATOM 16 C LIG 1 -4.109 -0.127 -1.887 0.00 0.00 +0.131 C ATOM 17 O LIG 1 -5.858 1.600 -3.045 0.00 0.00 -0.274 OA BRANCH 13 18 ATOM 18 C LIG 1 -6.687 -0.865 0.577 0.00 0.00 +0.234 C ATOM 19 N LIG 1 -7.142 -1.971 1.262 0.00 0.00 -0.307 N ATOM 20 H LIG 1 -6.869 -2.905 0.978 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -6.939 0.286 0.926 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 -7.950 -1.870 2.472 0.00 0.00 +0.103 C ATOM 23 C LIG 1 -8.917 -3.045 2.544 0.00 0.00 -0.024 A ATOM 24 C LIG 1 -9.123 -3.749 3.749 0.00 0.00 -0.042 A ATOM 25 C LIG 1 -10.014 -4.836 3.774 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -10.738 -5.190 2.637 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -10.589 -4.458 1.465 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -8.378 -3.396 5.013 0.00 0.00 +0.035 C ATOM 29 C LIG 1 -7.791 -1.990 4.985 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -9.684 -3.397 1.417 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -7.020 -1.765 3.691 0.00 0.00 +0.027 C ENDBRANCH 19 22 ENDBRANCH 13 18 BRANCH 11 32 ATOM 32 C LIG 1 -7.892 0.614 -2.119 0.00 0.00 +0.164 C BRANCH 32 34 ATOM 33 C LIG 1 -8.527 2.915 -1.239 0.00 0.00 +0.230 C ATOM 34 N LIG 1 -8.312 1.563 -1.085 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -7.974 1.316 -0.154 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 -8.589 3.486 -2.323 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 -8.760 3.663 0.106 0.00 0.00 +0.137 C ATOM 38 C LIG 1 -10.216 3.442 0.518 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 39 C LIG 1 -8.675 5.927 1.081 0.00 0.00 +0.101 C ATOM 40 N LIG 1 -8.380 5.078 -0.057 0.00 0.00 -0.309 NA ATOM 41 H LIG 1 -8.816 5.432 -0.911 0.00 0.00 +0.122 HD ENDBRANCH 37 40 ENDBRANCH 33 37 ENDBRANCH 32 34 BRANCH 32 42 ATOM 42 C LIG 1 -8.741 0.460 -3.430 0.00 0.00 -0.011 C ATOM 43 C LIG 1 -8.398 1.416 -4.588 0.00 0.00 +0.013 C ATOM 44 C LIG 1 -8.512 -0.976 -3.973 0.00 0.00 +0.013 C ATOM 45 C LIG 1 -10.247 0.595 -3.113 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 4.216 -0.645 -0.926 0.00 0.00 +0.143 C BRANCH 46 47 ATOM 47 N LIG 1 4.413 0.343 0.150 0.00 0.00 -0.286 N ATOM 48 C LIG 1 5.570 0.361 0.941 0.00 0.00 +0.237 C ATOM 49 O LIG 1 5.882 1.348 1.606 0.00 0.00 -0.274 OA BRANCH 48 50 ATOM 50 C LIG 1 6.433 -0.942 1.016 0.00 0.00 +0.167 C ATOM 51 N LIG 1 7.828 -0.690 1.442 0.00 0.00 -0.284 N ATOM 52 C LIG 1 8.798 -0.194 0.578 0.00 0.00 +0.237 C ATOM 53 O LIG 1 9.746 0.492 0.985 0.00 0.00 -0.274 OA ATOM 54 C LIG 1 8.023 -0.386 2.853 0.00 0.00 +0.144 C ATOM 55 C LIG 1 7.289 -1.333 3.768 0.00 0.00 -0.027 A ATOM 56 C LIG 1 6.181 -2.070 3.323 0.00 0.00 -0.040 A ATOM 57 C LIG 1 5.524 -2.939 4.211 0.00 0.00 +0.004 A ATOM 58 C LIG 1 5.956 -3.059 5.532 0.00 0.00 +0.000 A ATOM 59 C LIG 1 7.046 -2.321 5.979 0.00 0.00 +0.000 A ATOM 60 C LIG 1 7.704 -1.457 5.105 0.00 0.00 +0.005 A ATOM 61 C LIG 1 5.722 -1.994 1.892 0.00 0.00 +0.067 C BRANCH 52 62 ATOM 62 C LIG 1 8.745 -0.591 -0.926 0.00 0.00 +0.164 C BRANCH 62 63 ATOM 63 N LIG 1 9.336 0.541 -1.647 0.00 0.00 -0.302 N ATOM 64 H LIG 1 10.062 1.039 -1.135 0.00 0.00 +0.150 HD ATOM 65 C LIG 1 8.653 1.224 -2.628 0.00 0.00 +0.230 C ATOM 66 O LIG 1 7.569 0.846 -3.067 0.00 0.00 -0.274 OA BRANCH 65 67 ATOM 67 C LIG 1 9.305 2.552 -3.088 0.00 0.00 +0.137 C ATOM 68 C LIG 1 10.839 2.551 -3.102 0.00 0.00 +0.034 C BRANCH 67 69 ATOM 69 N LIG 1 8.731 3.715 -2.388 0.00 0.00 -0.309 NA ATOM 70 H LIG 1 7.731 3.710 -2.580 0.00 0.00 +0.122 HD ATOM 71 C LIG 1 8.898 3.696 -0.937 0.00 0.00 +0.101 C ENDBRANCH 67 69 ENDBRANCH 65 67 ENDBRANCH 62 63 BRANCH 62 72 ATOM 72 C LIG 1 9.494 -1.920 -1.250 0.00 0.00 -0.011 C ATOM 73 C LIG 1 10.991 -1.853 -0.875 0.00 0.00 +0.013 C ATOM 74 C LIG 1 8.854 -3.107 -0.506 0.00 0.00 +0.013 C ATOM 75 C LIG 1 9.385 -2.217 -2.762 0.00 0.00 +0.013 C ENDBRANCH 62 72 ENDBRANCH 52 62 ENDBRANCH 48 50 BRANCH 47 76 ATOM 76 C LIG 1 3.565 1.574 0.122 0.00 0.00 +0.132 C BRANCH 76 77 ATOM 77 C LIG 1 4.217 2.744 -0.625 0.00 0.00 -0.025 A ATOM 78 C LIG 1 4.163 2.782 -2.033 0.00 0.00 +0.005 A ATOM 79 C LIG 1 4.704 3.855 -2.743 0.00 0.00 +0.000 A ATOM 80 C LIG 1 5.303 4.916 -2.054 0.00 0.00 +0.000 A ATOM 81 C LIG 1 5.375 4.894 -0.666 0.00 0.00 +0.000 A ATOM 82 C LIG 1 4.843 3.811 0.042 0.00 0.00 +0.005 A ENDBRANCH 76 77 BRANCH 76 83 ATOM 83 C LIG 1 2.995 1.937 1.526 0.00 0.00 +0.186 C BRANCH 83 84 ATOM 84 O LIG 1 2.206 0.854 2.045 0.00 0.00 -0.381 OA ATOM 85 C LIG 1 1.783 1.115 3.378 0.00 0.00 +0.194 C ENDBRANCH 83 84 ENDBRANCH 76 83 ENDBRANCH 47 76 ENDBRANCH 46 47 ENDBRANCH 4 46 TORSDOF 21