REMARK Name = BDB006003 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.011 0.719 -1.978 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.652 0.964 -3.342 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 -1.282 -0.271 -4.001 0.00 0.00 +0.002 C BRANCH 3 4 ATOM 4 C LIG 1 -2.408 -0.922 -3.189 0.00 0.00 +0.019 C BRANCH 4 5 ATOM 5 C LIG 1 -3.697 -0.104 -3.201 0.00 0.00 +0.106 C BRANCH 5 6 ATOM 6 N LIG 1 -4.716 -0.697 -2.362 0.00 0.00 -0.299 N ATOM 7 H LIG 1 -5.027 -1.621 -2.615 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -4.880 -0.316 -1.057 0.00 0.00 +0.302 C ATOM 9 N LIG 1 -5.951 -0.905 -0.397 0.00 0.00 -0.283 N ATOM 10 C LIG 1 -6.250 -0.404 0.953 0.00 0.00 +0.141 C ATOM 11 C LIG 1 -7.081 0.888 0.966 0.00 0.00 +0.176 C ATOM 12 C LIG 1 -8.589 0.551 0.875 0.00 0.00 +0.238 C ATOM 13 O LIG 1 -9.299 0.563 1.888 0.00 0.00 -0.273 OA ATOM 14 N LIG 1 -9.117 0.205 -0.353 0.00 0.00 -0.285 N ATOM 15 C LIG 1 -8.443 0.252 -1.642 0.00 0.00 +0.078 C ATOM 16 C LIG 1 -9.564 0.698 -2.586 0.00 0.00 +0.025 C ATOM 17 C LIG 1 -10.811 0.036 -2.010 0.00 0.00 +0.034 C ATOM 18 C LIG 1 -7.857 -1.109 -2.049 0.00 0.00 +0.041 C ATOM 19 C LIG 1 -10.559 0.014 -0.500 0.00 0.00 +0.162 C ATOM 20 C LIG 1 -6.955 -1.778 -1.010 0.00 0.00 +0.111 C ATOM 21 O LIG 1 -4.171 0.538 -0.532 0.00 0.00 -0.253 OA BRANCH 19 22 ATOM 22 C LIG 1 -11.035 -1.328 0.082 0.00 0.00 +0.234 C ATOM 23 N LIG 1 -12.397 -1.381 0.282 0.00 0.00 -0.307 N ATOM 24 H LIG 1 -12.951 -0.541 0.166 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 -10.291 -2.288 0.275 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 -13.065 -2.554 0.823 0.00 0.00 +0.103 C ATOM 27 C LIG 1 -14.406 -2.128 1.389 0.00 0.00 -0.024 A ATOM 28 C LIG 1 -15.608 -2.357 0.690 0.00 0.00 -0.042 A ATOM 29 C LIG 1 -16.819 -1.907 1.237 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -16.840 -1.228 2.453 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -15.652 -0.987 3.138 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -15.643 -3.126 -0.607 0.00 0.00 +0.035 C ATOM 33 C LIG 1 -14.275 -3.273 -1.270 0.00 0.00 +0.007 C ATOM 34 C LIG 1 -14.443 -1.432 2.610 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -13.219 -3.653 -0.242 0.00 0.00 +0.027 C ENDBRANCH 23 26 ENDBRANCH 19 22 BRANCH 11 36 ATOM 36 N LIG 1 -6.899 1.635 2.221 0.00 0.00 -0.301 N ATOM 37 H LIG 1 -7.249 1.169 3.050 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 -7.066 3.014 2.210 0.00 0.00 +0.230 C ATOM 39 O LIG 1 -7.197 3.654 1.167 0.00 0.00 -0.274 OA BRANCH 38 40 ATOM 40 C LIG 1 -7.088 3.642 3.622 0.00 0.00 +0.137 C ATOM 41 C LIG 1 -8.512 3.570 4.173 0.00 0.00 +0.034 C BRANCH 40 42 ATOM 42 N LIG 1 -6.637 5.049 3.620 0.00 0.00 -0.309 NA ATOM 43 H LIG 1 -6.780 5.451 4.544 0.00 0.00 +0.122 HD ATOM 44 C LIG 1 -5.232 5.175 3.259 0.00 0.00 +0.101 C ENDBRANCH 40 42 ENDBRANCH 38 40 ENDBRANCH 11 36 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 45 ATOM 45 C LIG 1 1.070 -0.389 -1.949 0.00 0.00 +0.002 C BRANCH 45 46 ATOM 46 C LIG 1 2.280 -0.155 -2.860 0.00 0.00 +0.019 C BRANCH 46 47 ATOM 47 C LIG 1 3.234 0.930 -2.351 0.00 0.00 +0.106 C BRANCH 47 59 ATOM 48 C LIG 1 8.322 -0.835 -0.389 0.00 0.00 +0.176 C ATOM 49 C LIG 1 8.855 -0.939 1.042 0.00 0.00 +0.238 C ATOM 50 O LIG 1 9.493 -1.942 1.385 0.00 0.00 -0.273 OA ATOM 51 N LIG 1 8.589 0.058 1.960 0.00 0.00 -0.285 N ATOM 52 C LIG 1 7.761 1.268 1.866 0.00 0.00 +0.078 C ATOM 53 C LIG 1 7.404 1.546 3.334 0.00 0.00 +0.025 C ATOM 54 C LIG 1 8.647 1.123 4.094 0.00 0.00 +0.034 C ATOM 55 C LIG 1 6.492 1.277 1.006 0.00 0.00 +0.041 C ATOM 56 C LIG 1 5.681 -0.021 1.013 0.00 0.00 +0.111 C ATOM 57 N LIG 1 5.792 -0.713 -0.273 0.00 0.00 -0.283 N ATOM 58 C LIG 1 5.114 -0.327 -1.427 0.00 0.00 +0.302 C ATOM 59 N LIG 1 4.025 0.490 -1.216 0.00 0.00 -0.299 N ATOM 60 H LIG 1 3.506 0.299 -0.377 0.00 0.00 +0.150 HD ATOM 61 O LIG 1 5.461 -0.668 -2.550 0.00 0.00 -0.253 OA ATOM 62 C LIG 1 9.158 -0.093 3.318 0.00 0.00 +0.162 C ATOM 63 C LIG 1 6.966 -1.573 -0.456 0.00 0.00 +0.141 C BRANCH 48 65 ATOM 64 C LIG 1 9.410 -1.264 -2.585 0.00 0.00 +0.230 C ATOM 65 N LIG 1 9.323 -1.492 -1.230 0.00 0.00 -0.301 N ATOM 66 H LIG 1 9.680 -2.402 -0.927 0.00 0.00 +0.150 HD ATOM 67 O LIG 1 8.830 -0.345 -3.149 0.00 0.00 -0.274 OA BRANCH 64 68 ATOM 68 C LIG 1 10.373 -2.240 -3.299 0.00 0.00 +0.137 C ATOM 69 C LIG 1 10.081 -2.288 -4.796 0.00 0.00 +0.034 C BRANCH 68 71 ATOM 70 C LIG 1 11.427 -4.399 -2.906 0.00 0.00 +0.101 C ATOM 71 N LIG 1 10.254 -3.574 -2.660 0.00 0.00 -0.309 NA ATOM 72 H LIG 1 9.427 -4.044 -3.033 0.00 0.00 +0.122 HD ENDBRANCH 68 71 ENDBRANCH 64 68 ENDBRANCH 48 65 BRANCH 62 73 ATOM 73 C LIG 1 10.701 -0.090 3.371 0.00 0.00 +0.234 C ATOM 74 N LIG 1 11.301 0.671 2.396 0.00 0.00 -0.307 N ATOM 75 H LIG 1 10.727 1.040 1.652 0.00 0.00 +0.149 HD ATOM 76 O LIG 1 11.322 -0.600 4.301 0.00 0.00 -0.274 OA BRANCH 74 77 ATOM 77 C LIG 1 12.745 0.817 2.280 0.00 0.00 +0.103 C ATOM 78 C LIG 1 13.120 1.190 0.851 0.00 0.00 -0.024 A ATOM 79 C LIG 1 14.016 2.241 0.571 0.00 0.00 -0.042 A ATOM 80 C LIG 1 14.318 2.557 -0.761 0.00 0.00 +0.004 A ATOM 81 C LIG 1 13.778 1.809 -1.810 0.00 0.00 +0.000 A ATOM 82 C LIG 1 12.937 0.738 -1.536 0.00 0.00 +0.000 A ATOM 83 C LIG 1 14.642 3.054 1.673 0.00 0.00 +0.035 C ATOM 84 C LIG 1 14.640 2.320 3.011 0.00 0.00 +0.007 C ATOM 85 C LIG 1 12.610 0.428 -0.218 0.00 0.00 +0.006 A ATOM 86 C LIG 1 13.236 1.835 3.325 0.00 0.00 +0.027 C ENDBRANCH 74 77 ENDBRANCH 62 73 ENDBRANCH 47 59 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 19