REMARK Name = BDB013805 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 2 -8.357 1.337 -0.300 0.00 0.00 +0.237 C ATOM 2 N UNK A 3 -7.035 1.731 -0.406 0.00 0.00 -0.286 N ATOM 3 C UNK A 3 -6.049 0.999 -1.210 0.00 0.00 +0.186 C ATOM 4 C UNK A 3 -6.335 -0.271 -2.049 0.00 0.00 +0.236 C ATOM 5 N UNK A 4 -6.224 -1.554 -1.660 0.00 0.00 -0.302 N ATOM 6 H UNK A 4 -6.466 -2.155 -2.437 0.00 0.00 +0.150 HD ATOM 7 C UNK A 4 -5.712 -2.215 -0.457 0.00 0.00 +0.163 C ATOM 8 C UNK A 4 -4.177 -2.324 -0.698 0.00 0.00 +0.234 C ATOM 9 N UNK A 5 -3.351 -3.104 0.061 0.00 0.00 -0.301 N ATOM 10 H UNK A 5 -2.415 -2.755 -0.117 0.00 0.00 +0.150 HD ATOM 11 C UNK A 5 -3.352 -4.578 0.034 0.00 0.00 +0.186 C ATOM 12 C UNK A 5 -1.919 -5.155 -0.069 0.00 0.00 +0.069 C ATOM 13 C UNK A 5 -1.028 -4.676 -1.199 0.00 0.00 -0.045 A ATOM 14 C UNK A 5 0.362 -4.681 -0.992 0.00 0.00 +0.007 A ATOM 15 C UNK A 5 1.246 -4.217 -1.969 0.00 0.00 +0.046 A ATOM 16 C UNK A 5 0.747 -3.728 -3.171 0.00 0.00 +0.121 A ATOM 17 O UNK A 5 1.572 -3.246 -4.150 0.00 0.00 -0.486 OA ATOM 18 C UNK A 5 2.225 -2.026 -3.749 0.00 0.00 +0.287 C ATOM 19 C UNK A 5 3.706 -2.154 -3.637 0.00 0.00 +0.120 A ATOM 20 N UNK A 5 4.283 -3.177 -2.930 0.00 0.00 -0.131 NA ATOM 21 N UNK A 5 5.595 -3.000 -2.932 0.00 0.00 -0.065 NA ATOM 22 N UNK A 1 5.856 -1.872 -3.612 0.00 0.00 -0.246 N ATOM 23 C UNK A 1 7.204 -1.345 -3.727 0.00 0.00 +0.140 C ATOM 24 C UNK A 1 7.691 -0.537 -2.509 0.00 0.00 +0.186 C ATOM 25 C UNK A 1 6.542 0.127 -1.748 0.00 0.00 +0.236 C ATOM 26 N UNK A 1 6.189 1.369 -2.249 0.00 0.00 -0.302 N ATOM 27 H UNK A 1 5.199 1.342 -2.488 0.00 0.00 +0.150 HD ATOM 28 C UNK A 1 6.336 2.490 -1.280 0.00 0.00 +0.163 C ATOM 29 C UNK A 1 4.946 2.803 -0.657 0.00 0.00 +0.234 C ATOM 30 N UNK A 2 4.186 1.671 -0.441 0.00 0.00 -0.301 N ATOM 31 H UNK A 2 4.676 0.776 -0.381 0.00 0.00 +0.150 HD ATOM 32 C UNK A 2 2.799 1.714 0.011 0.00 0.00 +0.186 C ATOM 33 C UNK A 2 2.646 2.322 1.413 0.00 0.00 +0.069 C ATOM 34 C UNK A 2 1.502 1.693 2.183 0.00 0.00 -0.045 A ATOM 35 C UNK A 2 0.352 2.434 2.486 0.00 0.00 +0.007 A ATOM 36 C UNK A 2 -0.715 1.836 3.156 0.00 0.00 +0.046 A ATOM 37 C UNK A 2 -0.646 0.489 3.505 0.00 0.00 +0.121 A ATOM 38 O UNK A 2 -1.719 -0.061 4.149 0.00 0.00 -0.486 OA ATOM 39 C UNK A 2 -2.421 -1.007 3.317 0.00 0.00 +0.287 C ATOM 40 C UNK A 2 -3.369 -0.356 2.373 0.00 0.00 +0.120 A ATOM 41 N UNK A 2 -4.679 -0.150 2.711 0.00 0.00 -0.131 NA ATOM 42 N UNK A 2 -5.279 0.453 1.698 0.00 0.00 -0.065 NA ATOM 43 N UNK A 2 -4.386 0.585 0.703 0.00 0.00 -0.246 N ATOM 44 C UNK A 2 -3.158 0.137 1.101 0.00 0.00 +0.137 A ATOM 45 C UNK A 2 0.506 -0.251 3.254 0.00 0.00 +0.046 A ATOM 46 C UNK A 2 1.578 0.351 2.594 0.00 0.00 +0.007 A ATOM 47 O UNK A 1 4.556 3.925 -0.354 0.00 0.00 -0.274 OA ATOM 48 O UNK A 1 5.902 -0.382 -0.829 0.00 0.00 -0.274 OA ATOM 49 N UNK A 1 8.442 -1.482 -1.685 0.00 0.00 -0.286 N ATOM 50 C UNK A 1 9.131 -1.020 -0.585 0.00 0.00 +0.237 C ATOM 51 O UNK A 1 9.125 0.186 -0.307 0.00 0.00 -0.274 OA ATOM 52 C UNK A 1 8.676 -2.728 -2.397 0.00 0.00 +0.111 C ATOM 53 C UNK A 1 8.284 -2.432 -3.843 0.00 0.00 +0.048 C ATOM 54 C UNK A 1 4.705 -1.323 -4.106 0.00 0.00 +0.137 A ATOM 55 C UNK A 5 -0.621 -3.778 -3.427 0.00 0.00 +0.046 A ATOM 56 C UNK A 5 -1.505 -4.254 -2.449 0.00 0.00 +0.007 A ATOM 57 O UNK A 4 -3.594 -1.573 -1.498 0.00 0.00 -0.274 OA ATOM 58 O UNK A 3 -6.760 -0.129 -3.211 0.00 0.00 -0.274 OA ATOM 59 C UNK A 2 -4.707 1.296 -0.520 0.00 0.00 +0.140 C ATOM 60 C UNK A 2 -4.904 2.795 -0.189 0.00 0.00 +0.048 C ATOM 61 C UNK A 2 -6.396 2.914 0.171 0.00 0.00 +0.111 C ATOM 62 O UNK A 2 -8.759 0.341 -0.900 0.00 0.00 -0.274 OA ENDROOT BRANCH 32 63 ATOM 63 C UNK A 2 1.976 2.372 -1.107 0.00 0.00 +0.326 C ATOM 64 O UNK A 2 2.190 2.240 -2.307 0.00 0.00 -0.249 OA BRANCH 63 65 ATOM 65 O UNK A 2 0.904 3.078 -0.704 0.00 0.00 -0.479 OA ATOM 66 H UNK A 2 0.523 3.407 -1.545 0.00 0.00 +0.295 HD ENDBRANCH 63 65 ENDBRANCH 32 63 BRANCH 11 67 ATOM 67 C UNK A 5 -3.921 -5.145 1.342 0.00 0.00 +0.326 C ATOM 68 O UNK A 5 -3.790 -4.614 2.437 0.00 0.00 -0.249 OA BRANCH 67 69 ATOM 69 O UNK A 5 -4.554 -6.331 1.192 0.00 0.00 -0.479 OA ATOM 70 H UNK A 5 -4.632 -6.679 0.283 0.00 0.00 +0.295 HD ENDBRANCH 67 69 ENDBRANCH 11 67 BRANCH 1 71 ATOM 71 C UNK A 2 -9.334 2.237 0.523 0.00 0.00 +0.164 C BRANCH 71 72 ATOM 72 C UNK A 2 -9.651 1.767 1.992 0.00 0.00 -0.011 C ATOM 73 C UNK A 2 -8.496 2.182 2.936 0.00 0.00 +0.013 C ATOM 74 C UNK A 2 -9.784 0.242 2.143 0.00 0.00 +0.013 C ATOM 75 C UNK A 2 -10.918 2.458 2.545 0.00 0.00 +0.013 C ENDBRANCH 71 72 BRANCH 71 77 ATOM 76 C UNK A 1 -11.595 1.862 -0.620 0.00 0.00 +0.230 C ATOM 77 N UNK A 2 -10.465 2.620 -0.350 0.00 0.00 -0.302 N ATOM 78 H UNK A 2 -10.215 3.265 -1.086 0.00 0.00 +0.150 HD ATOM 79 O UNK A 1 -11.831 0.784 -0.087 0.00 0.00 -0.274 OA BRANCH 76 80 ATOM 80 C UNK A 1 -12.546 2.542 -1.656 0.00 0.00 +0.137 C ATOM 81 C UNK A 1 -12.927 3.962 -1.229 0.00 0.00 +0.034 C BRANCH 80 83 ATOM 82 C ACE A 0 -14.689 1.558 -0.900 0.00 0.00 +0.101 C ATOM 83 N UNK A 1 -13.732 1.716 -1.988 0.00 0.00 -0.309 NA ATOM 84 H UNK A 1 -14.212 2.124 -2.788 0.00 0.00 +0.122 HD ENDBRANCH 80 83 ENDBRANCH 76 80 ENDBRANCH 71 77 ENDBRANCH 1 71 BRANCH 28 85 ATOM 85 C UNK A 1 6.925 3.713 -2.000 0.00 0.00 +0.067 C BRANCH 85 86 ATOM 86 C UNK A 1 7.738 4.623 -1.107 0.00 0.00 -0.045 A ATOM 87 C UNK A 1 7.285 5.918 -0.806 0.00 0.00 +0.012 A ATOM 88 C UNK A 1 8.046 6.790 -0.006 0.00 0.00 -0.018 A ATOM 89 C UNK A 1 9.282 6.348 0.514 0.00 0.00 -0.018 A ATOM 90 C UNK A 1 10.039 7.216 1.318 0.00 0.00 +0.008 A ATOM 91 C UNK A 1 9.584 8.508 1.600 0.00 0.00 +0.001 A ATOM 92 C UNK A 1 8.371 8.944 1.081 0.00 0.00 +0.001 A ATOM 93 C UNK A 1 9.728 5.050 0.217 0.00 0.00 +0.009 A ATOM 94 C UNK A 1 7.603 8.092 0.286 0.00 0.00 +0.008 A ATOM 95 C UNK A 1 8.968 4.198 -0.590 0.00 0.00 +0.004 A ENDBRANCH 85 86 ENDBRANCH 28 85 BRANCH 50 96 ATOM 96 C UNK A 1 9.868 -2.042 0.323 0.00 0.00 +0.164 C BRANCH 96 97 ATOM 97 C UNK A 1 8.989 -2.596 1.491 0.00 0.00 -0.011 C ATOM 98 C UNK A 1 9.852 -3.505 2.395 0.00 0.00 +0.013 C ATOM 99 C UNK A 1 7.829 -3.454 0.946 0.00 0.00 +0.013 C ATOM 100 C UNK A 1 8.386 -1.476 2.364 0.00 0.00 +0.013 C ENDBRANCH 96 97 BRANCH 96 101 ATOM 101 N UNK A 1 11.038 -1.305 0.817 0.00 0.00 -0.302 N ATOM 102 H UNK A 1 10.816 -0.470 1.345 0.00 0.00 +0.150 HD ATOM 103 C UNK A 1 12.166 -1.209 0.013 0.00 0.00 +0.230 C ATOM 104 O UNK A 1 12.298 -1.882 -1.006 0.00 0.00 -0.274 OA BRANCH 103 105 ATOM 105 C UNK A 1 13.182 -0.155 0.518 0.00 0.00 +0.137 C ATOM 106 C UNK A 1 12.750 1.222 0.009 0.00 0.00 +0.034 C BRANCH 105 107 ATOM 107 N UNK A 1 14.557 -0.439 0.064 0.00 0.00 -0.309 NA ATOM 108 H UNK A 1 15.152 0.365 0.254 0.00 0.00 +0.122 HD ATOM 109 C ACE A 0 15.119 -1.610 0.725 0.00 0.00 +0.101 C ENDBRANCH 105 107 ENDBRANCH 103 105 ENDBRANCH 96 101 ENDBRANCH 50 96 BRANCH 7 110 ATOM 110 C UNK A 4 -6.440 -3.548 -0.236 0.00 0.00 +0.067 C BRANCH 110 111 ATOM 111 C UNK A 4 -7.923 -3.432 0.042 0.00 0.00 -0.045 A ATOM 112 C UNK A 4 -8.405 -3.529 1.358 0.00 0.00 +0.012 A ATOM 113 C UNK A 4 -9.775 -3.389 1.648 0.00 0.00 -0.018 A ATOM 114 C UNK A 4 -10.681 -3.134 0.594 0.00 0.00 -0.018 A ATOM 115 C UNK A 4 -12.043 -2.943 0.882 0.00 0.00 +0.008 A ATOM 116 C UNK A 4 -12.509 -3.015 2.194 0.00 0.00 +0.001 A ATOM 117 C UNK A 4 -11.623 -3.283 3.233 0.00 0.00 +0.001 A ATOM 118 C UNK A 4 -10.198 -3.053 -0.719 0.00 0.00 +0.009 A ATOM 119 C UNK A 4 -10.264 -3.468 2.962 0.00 0.00 +0.008 A ATOM 120 C UNK A 4 -8.839 -3.214 -0.994 0.00 0.00 +0.004 A ENDBRANCH 110 111 ENDBRANCH 7 110 TORSDOF 18