REMARK Name = BDB054260 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.462 1.464 -2.653 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.442 1.087 -1.559 0.00 0.00 -0.310 N ATOM 3 H LIG 1 -0.252 1.492 -0.655 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.768 0.782 -1.811 0.00 0.00 +0.215 C ATOM 5 O LIG 1 -2.222 0.607 -2.937 0.00 0.00 -0.276 OA BRANCH 4 6 ATOM 6 C LIG 1 -2.622 0.644 -0.573 0.00 0.00 +0.114 C BRANCH 6 7 ATOM 7 C LIG 1 -2.992 -0.818 -0.371 0.00 0.00 +0.113 C BRANCH 7 8 ATOM 8 N LIG 1 -3.836 -1.018 0.796 0.00 0.00 -0.313 N ATOM 9 H LIG 1 -3.528 -1.699 1.480 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -5.199 -0.773 0.718 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -5.716 -0.238 -0.265 0.00 0.00 -0.274 OA BRANCH 10 12 ATOM 12 C LIG 1 -5.996 -1.174 1.975 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 N LIG 1 -7.370 -1.473 1.586 0.00 0.00 -0.304 N ATOM 14 H LIG 1 -7.853 -0.705 1.127 0.00 0.00 +0.149 HD ATOM 15 C LIG 1 -7.696 -2.744 1.149 0.00 0.00 +0.215 C ATOM 16 O LIG 1 -6.939 -3.697 1.285 0.00 0.00 -0.276 OA BRANCH 15 17 ATOM 17 C LIG 1 -9.085 -2.812 0.529 0.00 0.00 +0.117 C BRANCH 17 18 ATOM 18 C LIG 1 -9.517 -4.182 -0.037 0.00 0.00 +0.019 C ATOM 19 C LIG 1 -8.599 -4.652 -1.172 0.00 0.00 +0.027 C ATOM 20 C LIG 1 -9.622 -5.255 1.056 0.00 0.00 +0.027 C BRANCH 18 21 ATOM 21 N LIG 1 -10.868 -4.036 -0.621 0.00 0.00 -0.325 NA ATOM 22 H LIG 1 -11.523 -3.684 0.078 0.00 0.00 +0.119 HD ATOM 23 H LIG 1 -10.850 -3.346 -1.373 0.00 0.00 +0.119 HD ENDBRANCH 18 21 ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 12 13 BRANCH 12 24 ATOM 24 C LIG 1 -5.897 -0.095 3.066 0.00 0.00 +0.067 C BRANCH 24 25 ATOM 25 C LIG 1 -6.647 1.187 2.780 0.00 0.00 -0.045 A ATOM 26 C LIG 1 -7.968 1.349 3.224 0.00 0.00 +0.004 A ATOM 27 C LIG 1 -8.669 2.525 2.949 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -8.056 3.551 2.230 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -6.744 3.402 1.785 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -6.042 2.227 2.060 0.00 0.00 +0.004 A ENDBRANCH 24 25 ENDBRANCH 12 24 ENDBRANCH 10 12 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 31 ATOM 31 C LIG 1 1.894 0.880 -2.490 0.00 0.00 +0.143 C BRANCH 31 32 ATOM 32 O LIG 1 2.734 1.416 -3.511 0.00 0.00 -0.389 OA ATOM 33 H LIG 1 3.462 0.789 -3.670 0.00 0.00 +0.210 HD ENDBRANCH 31 32 BRANCH 31 34 ATOM 34 C LIG 1 2.519 1.079 -1.108 0.00 0.00 +0.129 C BRANCH 34 37 ATOM 35 N LIG 1 3.941 -0.907 -1.270 0.00 0.00 -0.304 N ATOM 36 H LIG 1 3.071 -1.425 -1.323 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 3.878 0.430 -0.950 0.00 0.00 +0.216 C ATOM 38 O LIG 1 4.839 1.046 -0.492 0.00 0.00 -0.276 OA BRANCH 35 39 ATOM 39 C LIG 1 5.149 -1.734 -1.109 0.00 0.00 +0.162 C BRANCH 39 40 ATOM 40 C LIG 1 5.377 -2.013 0.397 0.00 0.00 +0.234 C ATOM 41 N LIG 1 5.778 -0.929 1.139 0.00 0.00 -0.310 N ATOM 42 H LIG 1 5.777 -0.015 0.682 0.00 0.00 +0.149 HD ATOM 43 O LIG 1 5.184 -3.123 0.889 0.00 0.00 -0.274 OA BRANCH 41 44 ATOM 44 C LIG 1 6.100 -1.014 2.541 0.00 0.00 +0.144 C BRANCH 44 45 ATOM 45 C LIG 1 7.540 -1.356 2.759 0.00 0.00 +0.027 A ATOM 46 C LIG 1 8.565 -0.429 2.837 0.00 0.00 +0.124 A ATOM 47 N LIG 1 9.843 -0.788 3.029 0.00 0.00 -0.218 NA ATOM 48 C LIG 1 10.115 -2.099 3.141 0.00 0.00 +0.128 A ATOM 49 C LIG 1 11.544 -2.500 3.330 0.00 0.00 +0.088 C ATOM 50 N LIG 1 9.202 -3.077 3.047 0.00 0.00 -0.240 NA ATOM 51 C LIG 1 7.933 -2.679 2.854 0.00 0.00 +0.121 A BRANCH 46 52 ATOM 52 N LIG 1 8.332 0.947 2.724 0.00 0.00 -0.343 N ATOM 53 H LIG 1 7.729 1.271 3.473 0.00 0.00 +0.144 HD ATOM 54 H LIG 1 7.898 1.160 1.833 0.00 0.00 +0.144 HD ENDBRANCH 46 52 ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 39 40 BRANCH 39 55 ATOM 55 C LIG 1 6.417 -1.206 -1.830 0.00 0.00 +0.015 C ATOM 56 C LIG 1 7.549 -2.244 -1.757 0.00 0.00 +0.010 C BRANCH 55 58 ATOM 57 C LIG 1 5.594 -1.854 -4.203 0.00 0.00 +0.004 C ATOM 58 C LIG 1 6.173 -0.779 -3.295 0.00 0.00 +0.002 C ENDBRANCH 55 58 ENDBRANCH 39 55 ENDBRANCH 35 39 ENDBRANCH 34 37 ENDBRANCH 31 34 ENDBRANCH 1 31 BRANCH 1 59 ATOM 59 C LIG 1 0.308 2.952 -3.070 0.00 0.00 +0.028 C BRANCH 59 60 ATOM 60 C LIG 1 0.709 4.133 -2.154 0.00 0.00 -0.009 C ATOM 61 C LIG 1 0.241 4.032 -0.701 0.00 0.00 +0.003 C ATOM 62 C LIG 1 0.445 5.348 0.058 0.00 0.00 +0.000 C ATOM 63 C LIG 1 1.691 6.124 -0.370 0.00 0.00 +0.000 C ATOM 64 C LIG 1 2.737 5.222 -1.010 0.00 0.00 +0.000 C ATOM 65 C LIG 1 2.196 4.528 -2.264 0.00 0.00 +0.003 C ENDBRANCH 59 60 ENDBRANCH 1 59 TORSDOF 24