REMARK Name = BDB043902 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.005 -2.652 0.205 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.150 -1.453 1.045 0.00 0.00 -0.310 N ATOM 3 H LIG 1 -0.704 -1.016 1.402 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.247 -0.621 0.947 0.00 0.00 +0.216 C ATOM 5 O LIG 1 2.182 -0.818 0.179 0.00 0.00 -0.276 OA BRANCH 4 6 ATOM 6 C LIG 1 1.189 0.560 1.900 0.00 0.00 +0.130 C BRANCH 6 7 ATOM 7 C LIG 1 2.544 1.127 2.180 0.00 0.00 +0.158 C ATOM 8 C LIG 1 2.956 2.481 1.657 0.00 0.00 +0.168 C ATOM 9 O LIG 1 2.538 2.291 3.019 0.00 0.00 -0.366 OA BRANCH 8 10 ATOM 10 C LIG 1 4.415 2.805 1.480 0.00 0.00 +0.112 C BRANCH 10 11 ATOM 11 N LIG 1 4.801 2.405 0.141 0.00 0.00 -0.275 N ATOM 12 H LIG 1 4.319 2.770 -0.667 0.00 0.00 +0.152 HD ATOM 13 C LIG 1 5.971 1.764 -0.124 0.00 0.00 +0.401 C ATOM 14 O LIG 1 6.728 1.301 0.711 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 6.149 1.742 -1.464 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 7.351 1.165 -2.035 0.00 0.00 +0.107 C ATOM 17 C LIG 1 8.601 1.933 -1.586 0.00 0.00 +0.055 C ATOM 18 C LIG 1 7.457 -0.333 -1.732 0.00 0.00 +0.055 C ATOM 19 C LIG 1 7.184 1.345 -3.552 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 4.667 4.309 1.718 0.00 0.00 +0.060 C BRANCH 20 21 ATOM 21 C LIG 1 6.123 4.705 1.662 0.00 0.00 -0.046 A ATOM 22 C LIG 1 6.622 5.451 0.586 0.00 0.00 +0.004 A ATOM 23 C LIG 1 7.973 5.795 0.530 0.00 0.00 +0.000 A ATOM 24 C LIG 1 8.838 5.400 1.548 0.00 0.00 +0.000 A ATOM 25 C LIG 1 8.353 4.661 2.623 0.00 0.00 +0.000 A ATOM 26 C LIG 1 7.002 4.317 2.682 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 27 ATOM 27 C LIG 1 -0.194 -3.929 1.087 0.00 0.00 +0.143 C BRANCH 27 28 ATOM 28 O LIG 1 -0.605 -5.070 0.339 0.00 0.00 -0.389 OA ATOM 29 H LIG 1 -1.580 -5.029 0.255 0.00 0.00 +0.210 HD ENDBRANCH 27 28 BRANCH 27 30 ATOM 30 C LIG 1 -1.062 -3.783 2.346 0.00 0.00 +0.129 C BRANCH 30 33 ATOM 31 N LIG 1 -3.006 -2.394 2.792 0.00 0.00 -0.304 N ATOM 32 H LIG 1 -2.352 -1.878 3.370 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 -2.475 -3.390 2.000 0.00 0.00 +0.216 C ATOM 34 O LIG 1 -3.089 -3.916 1.076 0.00 0.00 -0.276 OA BRANCH 31 35 ATOM 35 C LIG 1 -4.116 -1.605 2.268 0.00 0.00 +0.159 C BRANCH 35 36 ATOM 36 C LIG 1 -3.459 -0.515 1.391 0.00 0.00 +0.234 C ATOM 37 N LIG 1 -4.267 -0.010 0.400 0.00 0.00 -0.310 N ATOM 38 H LIG 1 -5.066 -0.563 0.113 0.00 0.00 +0.149 HD ATOM 39 O LIG 1 -2.304 -0.127 1.584 0.00 0.00 -0.274 OA BRANCH 37 40 ATOM 40 C LIG 1 -3.740 0.929 -0.565 0.00 0.00 +0.139 C BRANCH 40 41 ATOM 41 C LIG 1 -4.757 1.238 -1.629 0.00 0.00 -0.030 A ATOM 42 C LIG 1 -5.951 1.905 -1.302 0.00 0.00 +0.010 A ATOM 43 C LIG 1 -6.917 2.181 -2.281 0.00 0.00 -0.033 A ATOM 44 C LIG 1 -6.673 1.780 -3.601 0.00 0.00 +0.005 A ATOM 45 C LIG 1 -5.490 1.128 -3.940 0.00 0.00 +0.001 A ATOM 46 C LIG 1 -4.536 0.856 -2.959 0.00 0.00 +0.005 A BRANCH 43 47 ATOM 47 C LIG 1 -8.201 2.884 -1.924 0.00 0.00 +0.113 C BRANCH 47 48 ATOM 48 N LIG 1 -8.340 4.146 -2.642 0.00 0.00 -0.326 NA ATOM 49 H LIG 1 -9.156 4.641 -2.290 0.00 0.00 +0.119 HD ATOM 50 H LIG 1 -7.533 4.732 -2.436 0.00 0.00 +0.119 HD ENDBRANCH 47 48 ENDBRANCH 43 47 ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 35 36 BRANCH 35 51 ATOM 51 C LIG 1 -4.953 -0.949 3.372 0.00 0.00 +0.034 C BRANCH 51 53 ATOM 52 C LIG 1 -6.936 -1.067 4.912 0.00 0.00 +0.007 C ATOM 53 C LIG 1 -6.036 -1.871 3.969 0.00 0.00 -0.015 C ATOM 54 C LIG 1 -5.461 -3.075 4.714 0.00 0.00 +0.007 C ENDBRANCH 51 53 ENDBRANCH 35 51 ENDBRANCH 31 35 ENDBRANCH 30 33 ENDBRANCH 27 30 ENDBRANCH 1 27 BRANCH 1 55 ATOM 55 C LIG 1 -1.043 -2.350 -0.900 0.00 0.00 +0.028 C BRANCH 55 56 ATOM 56 C LIG 1 -1.130 -3.311 -2.103 0.00 0.00 -0.009 C ATOM 57 C LIG 1 0.196 -3.487 -2.849 0.00 0.00 +0.003 C ATOM 58 C LIG 1 0.093 -4.495 -3.997 0.00 0.00 +0.000 C ATOM 59 C LIG 1 -1.331 -4.706 -4.506 0.00 0.00 +0.000 C ATOM 60 C LIG 1 -2.131 -3.415 -4.481 0.00 0.00 +0.000 C ATOM 61 C LIG 1 -2.221 -2.811 -3.076 0.00 0.00 +0.003 C ENDBRANCH 55 56 ENDBRANCH 1 55 TORSDOF 23