REMARK Name = BDB063570 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.400 1.536 3.100 0.00 0.00 +0.048 A ATOM 2 C LIG 1 1.385 1.812 2.179 0.00 0.00 +0.136 A ATOM 3 N LIG 1 0.131 2.234 2.481 0.00 0.00 -0.238 NA ATOM 4 C LIG 1 -0.175 2.406 3.781 0.00 0.00 +0.123 A ATOM 5 C LIG 1 0.761 2.141 4.778 0.00 0.00 +0.045 A ATOM 6 C LIG 1 2.049 1.716 4.435 0.00 0.00 +0.028 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 4.714 -1.067 2.749 0.00 0.00 +0.029 C ATOM 8 C LIG 1 4.485 0.240 3.517 0.00 0.00 +0.088 C ATOM 9 N LIG 1 3.674 1.150 2.666 0.00 0.00 -0.323 N ATOM 10 C LIG 1 4.397 2.273 2.021 0.00 0.00 +0.124 C ATOM 11 C LIG 1 5.851 1.913 1.676 0.00 0.00 +0.126 C ATOM 12 N LIG 1 6.608 1.432 2.839 0.00 0.00 -0.297 N ATOM 13 C LIG 1 7.990 1.488 2.956 0.00 0.00 +0.233 C ATOM 14 O LIG 1 8.565 1.156 3.996 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 5.823 0.884 3.949 0.00 0.00 +0.130 C BRANCH 13 16 ATOM 16 C LIG 1 8.806 2.006 1.758 0.00 0.00 +0.197 C BRANCH 16 17 ATOM 17 N LIG 1 8.557 1.200 0.555 0.00 0.00 -0.335 N ATOM 18 H LIG 1 8.530 0.195 0.778 0.00 0.00 +0.147 HD BRANCH 17 19 ATOM 19 C LIG 1 9.332 1.438 -0.583 0.00 0.00 +0.040 A ATOM 20 C LIG 1 9.603 0.422 -1.494 0.00 0.00 +0.070 A ATOM 21 C LIG 1 9.303 -1.010 -1.430 0.00 0.00 +0.256 C ATOM 22 N LIG 1 9.767 -1.570 -2.590 0.00 0.00 -0.222 N ATOM 23 C LIG 1 10.418 -0.646 -3.360 0.00 0.00 +0.255 C ATOM 24 O LIG 1 11.022 -0.806 -4.403 0.00 0.00 -0.270 OA ATOM 25 O LIG 1 8.757 -1.555 -0.488 0.00 0.00 -0.269 OA ATOM 26 C LIG 1 10.291 0.637 -2.676 0.00 0.00 +0.051 A ATOM 27 C LIG 1 10.749 1.885 -3.044 0.00 0.00 +0.014 A ATOM 28 C LIG 1 10.473 2.938 -2.172 0.00 0.00 +0.003 A ATOM 29 C LIG 1 9.765 2.718 -0.968 0.00 0.00 +0.024 A BRANCH 22 30 ATOM 30 C LIG 1 9.791 -3.007 -2.815 0.00 0.00 +0.171 C ATOM 31 C LIG 1 11.179 -3.550 -2.458 0.00 0.00 +0.240 C ATOM 32 O LIG 1 11.960 -2.985 -1.694 0.00 0.00 -0.273 OA ATOM 33 N LIG 1 11.500 -4.775 -3.000 0.00 0.00 -0.255 N ATOM 34 H LIG 1 12.417 -5.133 -2.766 0.00 0.00 +0.158 HD ATOM 35 C LIG 1 10.808 -5.479 -3.953 0.00 0.00 +0.219 C ATOM 36 O LIG 1 11.262 -6.516 -4.430 0.00 0.00 -0.275 OA ATOM 37 C LIG 1 9.447 -4.943 -4.334 0.00 0.00 +0.098 C ATOM 38 C LIG 1 9.407 -3.426 -4.232 0.00 0.00 +0.041 C ENDBRANCH 22 30 ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 1 9 BRANCH 4 39 ATOM 39 N LIG 1 -1.460 2.829 4.184 0.00 0.00 -0.295 N ATOM 40 H LIG 1 -1.396 3.563 4.893 0.00 0.00 +0.154 HD BRANCH 39 41 ATOM 41 C LIG 1 -2.519 3.105 3.328 0.00 0.00 +0.098 A ATOM 42 C LIG 1 -3.363 4.303 3.728 0.00 0.00 +0.272 A ATOM 43 O LIG 1 -3.044 4.935 4.739 0.00 0.00 -0.266 OA ATOM 44 N LIG 1 -4.447 4.613 2.912 0.00 0.00 -0.316 N ATOM 45 C LIG 1 -5.286 5.755 3.241 0.00 0.00 +0.152 C ATOM 46 C LIG 1 -4.759 3.870 1.788 0.00 0.00 +0.097 A ATOM 47 C LIG 1 -4.033 2.799 1.426 0.00 0.00 +0.001 A ATOM 48 C LIG 1 -2.890 2.423 2.232 0.00 0.00 +0.038 A BRANCH 47 49 ATOM 49 C LIG 1 -4.437 2.061 0.211 0.00 0.00 -0.006 A ATOM 50 C LIG 1 -5.530 1.161 0.186 0.00 0.00 +0.026 A ATOM 51 C LIG 1 -5.879 0.620 -1.063 0.00 0.00 +0.134 A ATOM 52 N LIG 1 -5.109 0.797 -2.172 0.00 0.00 -0.240 NA ATOM 53 C LIG 1 -4.043 1.614 -2.092 0.00 0.00 +0.113 A ATOM 54 C LIG 1 -3.684 2.281 -0.944 0.00 0.00 +0.029 A BRANCH 51 55 ATOM 55 N LIG 1 -7.045 -0.155 -1.295 0.00 0.00 -0.249 N ATOM 56 C LIG 1 -8.293 0.196 -0.768 0.00 0.00 +0.268 C ATOM 57 O LIG 1 -8.523 1.244 -0.169 0.00 0.00 -0.268 OA ATOM 58 C LIG 1 -9.354 -0.759 -1.048 0.00 0.00 +0.105 A ATOM 59 C LIG 1 -10.633 -0.860 -0.504 0.00 0.00 +0.036 A ATOM 60 C LIG 1 -11.249 -1.952 -1.130 0.00 0.00 -0.025 A ATOM 61 C LIG 1 -12.530 -2.687 -1.128 0.00 0.00 +0.043 C ATOM 62 C LIG 1 -12.404 -3.598 -2.427 0.00 0.00 -0.026 C ATOM 63 C LIG 1 -13.213 -2.972 -3.577 0.00 0.00 +0.011 C ATOM 64 C LIG 1 -12.920 -5.012 -2.151 0.00 0.00 +0.011 C ATOM 65 C LIG 1 -10.862 -3.622 -2.810 0.00 0.00 +0.060 C ATOM 66 C LIG 1 -10.367 -2.471 -2.034 0.00 0.00 +0.023 A ATOM 67 N LIG 1 -9.229 -1.753 -2.002 0.00 0.00 -0.338 N ATOM 68 C LIG 1 -8.033 -1.885 -2.802 0.00 0.00 +0.141 C ATOM 69 C LIG 1 -6.836 -1.444 -1.970 0.00 0.00 +0.137 C ENDBRANCH 51 55 BRANCH 50 70 ATOM 70 C LIG 1 -6.211 0.788 1.482 0.00 0.00 +0.195 C BRANCH 70 71 ATOM 71 O LIG 1 -6.566 -0.592 1.516 0.00 0.00 -0.390 OA ATOM 72 H LIG 1 -7.213 -0.686 2.236 0.00 0.00 +0.210 HD ENDBRANCH 70 71 ENDBRANCH 50 70 ENDBRANCH 47 49 ENDBRANCH 39 41 ENDBRANCH 4 39 TORSDOF 11