REMARK Name = BDB043876 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.043 0.048 0.705 0.00 0.00 +0.077 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.384 -0.130 0.792 0.00 0.00 -0.310 N ATOM 3 H LIG 1 1.184 -0.402 1.745 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.308 0.202 0.002 0.00 0.00 +0.216 C ATOM 5 O LIG 1 0.413 0.629 -1.145 0.00 0.00 -0.276 OA BRANCH 2 6 ATOM 6 C LIG 1 2.798 -0.233 0.389 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 3.210 0.544 -0.900 0.00 0.00 +0.139 C BRANCH 7 8 ATOM 8 O LIG 1 2.808 1.918 -0.734 0.00 0.00 -0.390 OA ATOM 9 H LIG 1 1.844 1.910 -0.919 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 4.728 0.534 -1.167 0.00 0.00 +0.073 C BRANCH 10 12 ATOM 11 C LIG 1 4.474 1.767 -3.412 0.00 0.00 +0.017 C ATOM 12 C LIG 1 5.197 1.292 -2.384 0.00 0.00 +0.010 C BRANCH 12 13 ATOM 13 C LIG 1 6.657 1.557 -2.438 0.00 0.00 +0.240 C ATOM 14 N LIG 1 6.978 2.789 -1.926 0.00 0.00 -0.311 N ATOM 15 H LIG 1 6.232 3.360 -1.543 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 7.444 0.740 -2.894 0.00 0.00 -0.271 OA BRANCH 14 17 ATOM 17 C LIG 1 8.341 3.268 -1.844 0.00 0.00 +0.107 C BRANCH 17 18 ATOM 18 C LIG 1 8.955 3.057 -0.449 0.00 0.00 -0.000 C ATOM 19 C LIG 1 10.270 3.832 -0.337 0.00 0.00 +0.009 C ATOM 20 C LIG 1 9.200 1.577 -0.147 0.00 0.00 +0.009 C ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 21 ATOM 21 C LIG 1 3.288 -1.698 0.501 0.00 0.00 +0.028 C BRANCH 21 22 ATOM 22 C LIG 1 2.589 -2.826 -0.292 0.00 0.00 -0.009 C ATOM 23 C LIG 1 2.315 -2.520 -1.765 0.00 0.00 +0.003 C ATOM 24 C LIG 1 1.828 -3.759 -2.522 0.00 0.00 +0.000 C ATOM 25 C LIG 1 0.909 -4.662 -1.695 0.00 0.00 +0.000 C ATOM 26 C LIG 1 0.276 -3.922 -0.526 0.00 0.00 +0.000 C ATOM 27 C LIG 1 1.335 -3.369 0.428 0.00 0.00 +0.003 C ENDBRANCH 21 22 ENDBRANCH 6 21 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 28 ATOM 28 C LIG 1 -2.163 -0.018 -0.360 0.00 0.00 +0.046 C BRANCH 28 29 ATOM 29 C LIG 1 -3.540 -0.402 0.201 0.00 0.00 +0.136 C BRANCH 29 30 ATOM 30 O LIG 1 -3.407 -1.653 0.874 0.00 0.00 -0.390 OA ATOM 31 H LIG 1 -4.300 -1.971 1.102 0.00 0.00 +0.210 HD ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 -4.669 -0.427 -0.877 0.00 0.00 +0.109 C BRANCH 32 33 ATOM 33 N LIG 1 -4.901 0.910 -1.418 0.00 0.00 -0.275 N ATOM 34 H LIG 1 -4.362 1.242 -2.208 0.00 0.00 +0.152 HD ATOM 35 C LIG 1 -5.551 1.883 -0.723 0.00 0.00 +0.401 C ATOM 36 O LIG 1 -6.116 1.717 0.346 0.00 0.00 -0.226 OA BRANCH 35 37 ATOM 37 O LIG 1 -5.439 3.044 -1.403 0.00 0.00 -0.445 OA BRANCH 37 38 ATOM 38 C LIG 1 -6.038 4.264 -0.896 0.00 0.00 +0.107 C ATOM 39 C LIG 1 -5.433 4.665 0.454 0.00 0.00 +0.055 C ATOM 40 C LIG 1 -5.673 5.337 -1.934 0.00 0.00 +0.055 C ATOM 41 C LIG 1 -7.564 4.144 -0.830 0.00 0.00 +0.055 C ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 42 ATOM 42 C LIG 1 -4.463 -1.423 -2.039 0.00 0.00 +0.060 C BRANCH 42 43 ATOM 43 C LIG 1 -4.584 -2.879 -1.660 0.00 0.00 -0.046 A ATOM 44 C LIG 1 -3.455 -3.708 -1.656 0.00 0.00 +0.004 A ATOM 45 C LIG 1 -3.562 -5.050 -1.292 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -4.800 -5.580 -0.937 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -5.934 -4.770 -0.949 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -5.827 -3.425 -1.308 0.00 0.00 +0.004 A ENDBRANCH 42 43 ENDBRANCH 32 42 ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 1 28 BRANCH 1 49 ATOM 49 C LIG 1 -1.235 1.203 1.711 0.00 0.00 +0.013 C BRANCH 49 50 ATOM 50 C LIG 1 -1.738 0.753 3.091 0.00 0.00 +0.001 C BRANCH 50 51 ATOM 51 C LIG 1 -0.678 -0.006 3.894 0.00 0.00 +0.000 C BRANCH 51 52 ATOM 52 C LIG 1 -1.112 -0.314 5.330 0.00 0.00 -0.000 C BRANCH 52 53 ATOM 53 C LIG 1 -2.290 -1.285 5.410 0.00 0.00 -0.003 C ATOM 54 C LIG 1 -2.599 -1.668 6.849 0.00 0.00 +0.004 C ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 25