REMARK Name = BDB013810 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -9.653 -1.736 -0.735 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -8.432 -1.890 -1.353 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -7.232 -1.138 -0.934 0.00 0.00 +0.186 C ATOM 4 C LIG 1 -7.071 0.079 -1.865 0.00 0.00 +0.236 C ATOM 5 N LIG 1 -6.852 1.341 -1.414 0.00 0.00 -0.302 N ATOM 6 H LIG 1 -6.671 1.974 -2.184 0.00 0.00 +0.150 HD ATOM 7 C LIG 1 -7.112 2.007 -0.135 0.00 0.00 +0.163 C ATOM 8 C LIG 1 -6.157 1.580 0.999 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -4.992 2.272 1.218 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -4.524 1.844 2.000 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -4.818 3.720 1.055 0.00 0.00 +0.165 C ATOM 12 C LIG 1 -3.693 4.274 1.949 0.00 0.00 +0.067 C ATOM 13 C LIG 1 -2.278 3.886 1.589 0.00 0.00 -0.045 A ATOM 14 C LIG 1 -1.443 4.787 0.914 0.00 0.00 +0.007 A ATOM 15 C LIG 1 -0.093 4.487 0.714 0.00 0.00 +0.046 A ATOM 16 C LIG 1 0.444 3.277 1.159 0.00 0.00 +0.121 A ATOM 17 O LIG 1 1.794 3.164 1.026 0.00 0.00 -0.486 OA ATOM 18 C LIG 1 2.339 1.856 0.816 0.00 0.00 +0.287 C ATOM 19 C LIG 1 3.823 1.871 0.967 0.00 0.00 +0.120 A ATOM 20 N LIG 1 4.582 2.837 0.360 0.00 0.00 -0.131 NA ATOM 21 N LIG 1 5.845 2.647 0.704 0.00 0.00 -0.065 NA ATOM 22 N LIG 1 5.899 1.557 1.491 0.00 0.00 -0.246 N ATOM 23 C LIG 1 7.146 1.116 2.093 0.00 0.00 +0.140 C ATOM 24 C LIG 1 8.187 0.497 1.135 0.00 0.00 +0.186 C ATOM 25 C LIG 1 7.490 -0.355 0.060 0.00 0.00 +0.236 C ATOM 26 N LIG 1 7.429 -1.692 0.386 0.00 0.00 -0.302 N ATOM 27 H LIG 1 7.974 -2.040 1.168 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 6.345 -2.559 -0.060 0.00 0.00 +0.163 C ATOM 29 C LIG 1 5.616 -3.051 1.212 0.00 0.00 +0.234 C ATOM 30 N LIG 1 4.400 -3.658 0.999 0.00 0.00 -0.301 N ATOM 31 H LIG 1 4.229 -4.035 0.070 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 3.665 -4.356 2.071 0.00 0.00 +0.186 C ATOM 33 C LIG 1 2.295 -3.712 2.331 0.00 0.00 +0.069 C ATOM 34 C LIG 1 1.511 -3.352 1.089 0.00 0.00 -0.045 A ATOM 35 C LIG 1 1.524 -2.032 0.624 0.00 0.00 +0.007 A ATOM 36 C LIG 1 0.815 -1.664 -0.525 0.00 0.00 +0.046 A ATOM 37 C LIG 1 0.069 -2.615 -1.216 0.00 0.00 +0.121 A ATOM 38 O LIG 1 -0.631 -2.366 -2.365 0.00 0.00 -0.486 OA ATOM 39 C LIG 1 -1.347 -1.124 -2.425 0.00 0.00 +0.287 C ATOM 40 C LIG 1 -2.696 -1.206 -1.810 0.00 0.00 +0.120 A ATOM 41 N LIG 1 -3.053 -0.419 -0.748 0.00 0.00 -0.131 NA ATOM 42 N LIG 1 -4.309 -0.707 -0.423 0.00 0.00 -0.065 NA ATOM 43 N LIG 1 -4.758 -1.625 -1.291 0.00 0.00 -0.246 N ATOM 44 C LIG 1 -3.768 -2.001 -2.152 0.00 0.00 +0.137 A ATOM 45 C LIG 1 0.074 -3.939 -0.776 0.00 0.00 +0.046 A ATOM 46 C LIG 1 0.779 -4.309 0.377 0.00 0.00 +0.007 A ATOM 47 O LIG 1 6.092 -2.887 2.339 0.00 0.00 -0.274 OA ATOM 48 O LIG 1 6.921 0.102 -0.925 0.00 0.00 -0.274 OA ATOM 49 N LIG 1 9.020 1.614 0.695 0.00 0.00 -0.286 N ATOM 50 C LIG 1 10.205 1.352 0.038 0.00 0.00 +0.237 C ATOM 51 O LIG 1 10.534 0.193 -0.233 0.00 0.00 -0.274 OA ATOM 52 C LIG 1 8.792 2.787 1.533 0.00 0.00 +0.111 C ATOM 53 C LIG 1 7.935 2.285 2.694 0.00 0.00 +0.048 C ATOM 54 C LIG 1 4.654 1.038 1.692 0.00 0.00 +0.137 A ATOM 55 C LIG 1 -0.390 2.354 1.784 0.00 0.00 +0.046 A ATOM 56 C LIG 1 -1.739 2.659 2.000 0.00 0.00 +0.007 A ATOM 57 O LIG 1 -6.365 0.584 1.696 0.00 0.00 -0.274 OA ATOM 58 O LIG 1 -7.099 -0.068 -3.095 0.00 0.00 -0.274 OA ATOM 59 C LIG 1 -6.096 -2.153 -1.166 0.00 0.00 +0.140 C ATOM 60 C LIG 1 -6.580 -2.949 -2.391 0.00 0.00 +0.048 C ATOM 61 C LIG 1 -8.091 -2.987 -2.243 0.00 0.00 +0.111 C ATOM 62 O LIG 1 -9.784 -1.056 0.283 0.00 0.00 -0.274 OA ENDROOT BRANCH 11 63 ATOM 63 C LIG 1 -4.658 4.200 -0.408 0.00 0.00 +0.252 C ATOM 64 N LIG 1 -4.832 5.591 -0.585 0.00 0.00 -0.188 N ATOM 65 H LIG 1 -5.055 6.192 0.210 0.00 0.00 +0.176 HD ATOM 66 O LIG 1 -4.521 3.444 -1.356 0.00 0.00 -0.272 OA BRANCH 64 67 ATOM 67 S LIG 1 -5.435 6.223 -2.005 0.00 0.00 +0.048 S ATOM 68 O LIG 1 -5.203 7.649 -1.910 0.00 0.00 -0.155 OA ATOM 69 O LIG 1 -6.786 5.713 -2.127 0.00 0.00 -0.155 OA BRANCH 67 70 ATOM 70 C LIG 1 -4.494 5.564 -3.400 0.00 0.00 +0.151 C ATOM 71 C LIG 1 -3.996 6.577 -4.394 0.00 0.00 +0.030 C ATOM 72 C LIG 1 -3.040 5.957 -3.410 0.00 0.00 +0.030 C ENDBRANCH 67 70 ENDBRANCH 64 67 ENDBRANCH 11 63 BRANCH 32 73 ATOM 73 C LIG 1 3.588 -5.846 1.706 0.00 0.00 +0.328 C ATOM 74 O LIG 1 4.337 -6.383 0.881 0.00 0.00 -0.249 OA BRANCH 73 75 ATOM 75 O LIG 1 2.643 -6.500 2.436 0.00 0.00 -0.467 OA ATOM 76 C LIG 1 2.486 -7.890 2.123 0.00 0.00 +0.280 C ENDBRANCH 73 75 ENDBRANCH 32 73 BRANCH 50 77 ATOM 77 C LIG 1 11.101 2.547 -0.376 0.00 0.00 +0.164 C BRANCH 77 78 ATOM 78 C LIG 1 10.877 3.007 -1.848 0.00 0.00 -0.011 C ATOM 79 C LIG 1 9.481 3.646 -1.991 0.00 0.00 +0.013 C ATOM 80 C LIG 1 11.924 4.080 -2.223 0.00 0.00 +0.013 C ATOM 81 C LIG 1 10.989 1.853 -2.861 0.00 0.00 +0.013 C ENDBRANCH 77 78 BRANCH 77 82 ATOM 82 N LIG 1 12.486 2.135 -0.127 0.00 0.00 -0.302 N ATOM 83 H LIG 1 12.830 1.372 -0.700 0.00 0.00 +0.150 HD ATOM 84 C LIG 1 12.992 2.178 1.166 0.00 0.00 +0.230 C ATOM 85 O LIG 1 12.357 2.614 2.120 0.00 0.00 -0.274 OA BRANCH 84 86 ATOM 86 C LIG 1 14.429 1.615 1.280 0.00 0.00 +0.137 C ATOM 87 C LIG 1 14.901 1.558 2.734 0.00 0.00 +0.034 C BRANCH 86 88 ATOM 88 N LIG 1 15.342 2.361 0.380 0.00 0.00 -0.309 NA ATOM 89 H LIG 1 14.890 2.436 -0.530 0.00 0.00 +0.122 HD ATOM 90 C LIG 1 15.663 3.701 0.853 0.00 0.00 +0.101 C ENDBRANCH 86 88 ENDBRANCH 84 86 ENDBRANCH 77 82 ENDBRANCH 50 77 BRANCH 28 91 ATOM 91 C LIG 1 6.792 -3.692 -1.003 0.00 0.00 +0.067 C BRANCH 91 92 ATOM 92 C LIG 1 8.059 -4.470 -0.715 0.00 0.00 -0.045 A ATOM 93 C LIG 1 8.788 -4.974 -1.807 0.00 0.00 +0.012 A ATOM 94 C LIG 1 9.957 -5.736 -1.637 0.00 0.00 -0.018 A ATOM 95 C LIG 1 10.415 -5.998 -0.333 0.00 0.00 -0.018 A ATOM 96 C LIG 1 11.593 -6.746 -0.160 0.00 0.00 +0.008 A ATOM 97 C LIG 1 12.293 -7.241 -1.257 0.00 0.00 +0.001 A ATOM 98 C LIG 1 11.838 -6.981 -2.547 0.00 0.00 +0.001 A ATOM 99 C LIG 1 9.674 -5.524 0.761 0.00 0.00 +0.009 A ATOM 100 C LIG 1 10.678 -6.230 -2.738 0.00 0.00 +0.008 A ATOM 101 C LIG 1 8.503 -4.780 0.572 0.00 0.00 +0.004 A ENDBRANCH 91 92 ENDBRANCH 28 91 BRANCH 7 102 ATOM 102 C LIG 1 -8.579 1.942 0.313 0.00 0.00 +0.067 C BRANCH 102 103 ATOM 103 C LIG 1 -8.899 3.033 1.314 0.00 0.00 -0.045 A ATOM 104 C LIG 1 -9.049 4.365 0.899 0.00 0.00 +0.012 A ATOM 105 C LIG 1 -9.286 5.390 1.831 0.00 0.00 -0.018 A ATOM 106 C LIG 1 -9.379 5.069 3.206 0.00 0.00 -0.018 A ATOM 107 C LIG 1 -9.602 6.092 4.136 0.00 0.00 +0.008 A ATOM 108 C LIG 1 -9.728 7.416 3.719 0.00 0.00 +0.001 A ATOM 109 C LIG 1 -9.649 7.736 2.363 0.00 0.00 +0.001 A ATOM 110 C LIG 1 -9.246 3.730 3.607 0.00 0.00 +0.009 A ATOM 111 C LIG 1 -9.420 6.726 1.425 0.00 0.00 +0.008 A ATOM 112 C LIG 1 -9.011 2.724 2.672 0.00 0.00 +0.004 A ENDBRANCH 102 103 ENDBRANCH 7 102 BRANCH 1 113 ATOM 113 C LIG 1 -10.891 -2.429 -1.359 0.00 0.00 +0.164 C BRANCH 113 115 ATOM 114 C LIG 1 -11.340 -4.388 0.083 0.00 0.00 +0.230 C ATOM 115 N LIG 1 -11.586 -3.073 -0.241 0.00 0.00 -0.302 N ATOM 116 H LIG 1 -11.818 -2.449 0.528 0.00 0.00 +0.150 HD ATOM 117 O LIG 1 -10.678 -5.148 -0.627 0.00 0.00 -0.274 OA BRANCH 114 118 ATOM 118 C LIG 1 -11.976 -4.841 1.415 0.00 0.00 +0.137 C ATOM 119 C LIG 1 -10.925 -4.735 2.516 0.00 0.00 +0.034 C BRANCH 118 121 ATOM 120 C LIG 1 -13.627 -6.341 0.461 0.00 0.00 +0.101 C ATOM 121 N LIG 1 -12.455 -6.236 1.321 0.00 0.00 -0.309 NA ATOM 122 H LIG 1 -11.702 -6.795 0.910 0.00 0.00 +0.122 HD ENDBRANCH 118 121 ENDBRANCH 114 118 ENDBRANCH 113 115 BRANCH 113 123 ATOM 123 C LIG 1 -11.812 -1.419 -2.117 0.00 0.00 -0.011 C ATOM 124 C LIG 1 -11.022 -0.695 -3.223 0.00 0.00 +0.013 C ATOM 125 C LIG 1 -12.426 -0.354 -1.188 0.00 0.00 +0.013 C ATOM 126 C LIG 1 -12.959 -2.199 -2.787 0.00 0.00 +0.013 C ENDBRANCH 113 123 ENDBRANCH 1 113 TORSDOF 19