REMARK Name = BDB055265 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.542 1.742 -1.610 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.793 1.095 -0.954 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.936 1.862 -0.989 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -2.827 2.837 -1.241 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.733 0.021 -0.357 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -4.213 1.519 -0.316 0.00 0.00 +0.108 C BRANCH 6 7 ATOM 7 C LIG 1 -5.058 0.514 -1.145 0.00 0.00 +0.060 C BRANCH 7 8 ATOM 8 C LIG 1 -4.690 -0.951 -1.082 0.00 0.00 -0.045 A ATOM 9 C LIG 1 -3.921 -1.532 -2.100 0.00 0.00 +0.012 A ATOM 10 C LIG 1 -3.547 -2.886 -2.059 0.00 0.00 -0.018 A ATOM 11 C LIG 1 -3.967 -3.685 -0.972 0.00 0.00 -0.018 A ATOM 12 C LIG 1 -3.584 -5.038 -0.923 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -2.798 -5.594 -1.936 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -2.386 -4.807 -3.009 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -4.762 -3.109 0.032 0.00 0.00 +0.009 A ATOM 16 C LIG 1 -2.760 -3.464 -3.072 0.00 0.00 +0.008 A ATOM 17 C LIG 1 -5.127 -1.761 -0.028 0.00 0.00 +0.004 A ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 18 ATOM 18 C LIG 1 -4.054 1.209 1.207 0.00 0.00 +0.163 C BRANCH 18 19 ATOM 19 O LIG 1 -2.985 2.024 1.741 0.00 0.00 -0.387 OA ATOM 20 H LIG 1 -2.162 1.576 1.459 0.00 0.00 +0.210 HD ENDBRANCH 18 19 BRANCH 18 21 ATOM 21 C LIG 1 -5.321 1.518 2.054 0.00 0.00 +0.145 C BRANCH 21 22 ATOM 22 O LIG 1 -6.518 1.172 1.359 0.00 0.00 -0.389 OA ATOM 23 H LIG 1 -7.272 1.433 1.917 0.00 0.00 +0.210 HD ENDBRANCH 21 22 BRANCH 21 24 ATOM 24 C LIG 1 -5.346 0.776 3.407 0.00 0.00 +0.037 C BRANCH 24 25 ATOM 25 C LIG 1 -4.236 1.126 4.418 0.00 0.00 -0.015 C ATOM 26 C LIG 1 -4.279 2.601 4.836 0.00 0.00 +0.007 C ATOM 27 C LIG 1 -4.366 0.235 5.657 0.00 0.00 +0.007 C ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 18 21 ENDBRANCH 6 18 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 28 ATOM 28 N LIG 1 0.581 0.831 -1.404 0.00 0.00 -0.302 N ATOM 29 H LIG 1 0.392 -0.139 -1.639 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 1.493 1.020 -0.387 0.00 0.00 +0.234 C ATOM 31 O LIG 1 1.588 2.064 0.255 0.00 0.00 -0.274 OA BRANCH 30 32 ATOM 32 C LIG 1 2.332 -0.240 -0.061 0.00 0.00 +0.161 C BRANCH 32 33 ATOM 33 N LIG 1 3.583 0.216 0.538 0.00 0.00 -0.288 N ATOM 34 H LIG 1 3.434 0.924 1.242 0.00 0.00 +0.151 HD ATOM 35 C LIG 1 4.643 0.515 -0.284 0.00 0.00 +0.303 C ATOM 36 N LIG 1 5.735 1.081 0.355 0.00 0.00 -0.287 N ATOM 37 C LIG 1 5.779 1.405 1.774 0.00 0.00 +0.133 C ATOM 38 O LIG 1 4.613 0.299 -1.494 0.00 0.00 -0.253 OA BRANCH 36 39 ATOM 39 C LIG 1 6.801 1.637 -0.485 0.00 0.00 +0.124 C BRANCH 39 40 ATOM 40 C LIG 1 6.461 3.047 -1.010 0.00 0.00 +0.103 C BRANCH 40 41 ATOM 41 N LIG 1 7.562 3.680 -1.767 0.00 0.00 -0.307 NA ATOM 42 C LIG 1 8.643 4.123 -0.888 0.00 0.00 +0.104 C ATOM 43 C LIG 1 7.053 4.812 -2.543 0.00 0.00 +0.104 C ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 32 33 BRANCH 32 44 ATOM 44 C LIG 1 1.539 -1.140 0.906 0.00 0.00 +0.035 C BRANCH 44 45 ATOM 45 C LIG 1 1.580 -2.639 0.526 0.00 0.00 -0.009 C ATOM 46 C LIG 1 2.985 -3.262 0.653 0.00 0.00 +0.003 C ATOM 47 C LIG 1 3.188 -3.966 1.991 0.00 0.00 +0.000 C ATOM 48 C LIG 1 2.193 -5.111 2.190 0.00 0.00 +0.000 C ATOM 49 C LIG 1 0.861 -4.884 1.476 0.00 0.00 +0.000 C ATOM 50 C LIG 1 0.529 -3.401 1.361 0.00 0.00 +0.003 C ENDBRANCH 44 45 ENDBRANCH 32 44 ENDBRANCH 30 32 ENDBRANCH 1 28 BRANCH 1 51 ATOM 51 C LIG 1 -0.737 2.139 -3.097 0.00 0.00 +0.015 C ATOM 52 C LIG 1 -0.030 3.481 -3.356 0.00 0.00 +0.010 C BRANCH 51 54 ATOM 53 C LIG 1 -0.992 -0.196 -4.156 0.00 0.00 +0.004 C ATOM 54 C LIG 1 -0.232 1.121 -4.142 0.00 0.00 +0.002 C ENDBRANCH 51 54 ENDBRANCH 1 51 TORSDOF 20