REMARK Name = BDB043643 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.094 -0.566 0.290 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.966 -0.112 1.215 0.00 0.00 -0.310 N ATOM 3 H LIG 1 -0.906 -0.596 2.107 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -2.166 0.480 0.922 0.00 0.00 +0.214 C ATOM 5 O LIG 1 -2.461 1.008 -0.143 0.00 0.00 -0.276 OA BRANCH 4 6 ATOM 6 C LIG 1 -3.162 0.462 2.064 0.00 0.00 +0.103 C BRANCH 6 7 ATOM 7 C LIG 1 -3.718 -0.923 2.341 0.00 0.00 +0.085 C BRANCH 7 8 ATOM 8 C LIG 1 -4.157 -1.674 1.104 0.00 0.00 +0.154 C ATOM 9 O LIG 1 -3.357 -2.430 0.532 0.00 0.00 -0.295 OA BRANCH 8 10 ATOM 10 C LIG 1 -5.557 -1.466 0.506 0.00 0.00 +0.147 C BRANCH 10 11 ATOM 11 N LIG 1 -6.649 -1.307 1.467 0.00 0.00 -0.271 N ATOM 12 H LIG 1 -7.410 -1.974 1.411 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -6.982 -0.159 2.110 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -6.296 0.848 2.153 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -8.192 -0.320 2.693 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -8.779 0.744 3.488 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -9.047 1.994 2.643 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -7.916 1.058 4.713 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -10.122 0.176 3.966 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -5.521 -0.419 -0.625 0.00 0.00 +0.065 C BRANCH 20 21 ATOM 21 C LIG 1 -6.720 -0.537 -1.543 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -7.901 0.165 -1.279 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -9.014 0.015 -2.107 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -8.959 -0.850 -3.200 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -7.789 -1.556 -3.470 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -6.675 -1.401 -2.646 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 27 ATOM 27 C LIG 1 1.380 -0.680 1.177 0.00 0.00 +0.143 C BRANCH 27 28 ATOM 28 O LIG 1 1.022 -1.454 2.344 0.00 0.00 -0.389 OA ATOM 29 H LIG 1 1.817 -1.460 2.920 0.00 0.00 +0.210 HD ENDBRANCH 27 28 BRANCH 27 30 ATOM 30 C LIG 1 2.574 -1.350 0.495 0.00 0.00 +0.129 C BRANCH 30 33 ATOM 31 N LIG 1 5.053 -1.091 0.836 0.00 0.00 -0.304 N ATOM 32 H LIG 1 5.723 -1.001 1.593 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 3.802 -1.237 1.383 0.00 0.00 +0.216 C ATOM 34 O LIG 1 3.718 -1.362 2.605 0.00 0.00 -0.276 OA BRANCH 31 35 ATOM 35 C LIG 1 5.312 -0.265 -0.367 0.00 0.00 +0.162 C BRANCH 35 36 ATOM 36 C LIG 1 6.733 -0.533 -0.925 0.00 0.00 +0.234 C ATOM 37 N LIG 1 7.724 -0.772 0.006 0.00 0.00 -0.310 N ATOM 38 H LIG 1 7.530 -0.566 0.974 0.00 0.00 +0.149 HD ATOM 39 O LIG 1 6.979 -0.435 -2.127 0.00 0.00 -0.274 OA BRANCH 37 40 ATOM 40 C LIG 1 9.117 -0.868 -0.384 0.00 0.00 +0.144 C BRANCH 40 41 ATOM 41 C LIG 1 9.811 0.447 -0.226 0.00 0.00 +0.027 A ATOM 42 C LIG 1 10.534 0.828 0.890 0.00 0.00 +0.124 A ATOM 43 N LIG 1 11.101 2.036 0.996 0.00 0.00 -0.218 NA ATOM 44 C LIG 1 10.918 2.907 -0.012 0.00 0.00 +0.128 A ATOM 45 C LIG 1 11.559 4.253 0.110 0.00 0.00 +0.088 C ATOM 46 N LIG 1 10.260 2.623 -1.143 0.00 0.00 -0.240 NA ATOM 47 C LIG 1 9.714 1.398 -1.224 0.00 0.00 +0.121 A BRANCH 42 48 ATOM 48 N LIG 1 10.805 -0.055 1.939 0.00 0.00 -0.343 N ATOM 49 H LIG 1 11.450 -0.780 1.640 0.00 0.00 +0.144 HD ATOM 50 H LIG 1 9.971 -0.479 2.321 0.00 0.00 +0.144 HD ENDBRANCH 42 48 ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 35 36 BRANCH 35 51 ATOM 51 C LIG 1 5.053 1.243 -0.096 0.00 0.00 +0.015 C ATOM 52 C LIG 1 5.973 1.827 0.987 0.00 0.00 +0.010 C BRANCH 51 54 ATOM 53 C LIG 1 4.142 1.772 -2.440 0.00 0.00 +0.004 C ATOM 54 C LIG 1 5.151 2.126 -1.360 0.00 0.00 +0.002 C ENDBRANCH 51 54 ENDBRANCH 35 51 ENDBRANCH 31 35 ENDBRANCH 30 33 ENDBRANCH 27 30 ENDBRANCH 1 27 BRANCH 1 55 ATOM 55 C LIG 1 0.313 0.316 -0.960 0.00 0.00 +0.028 C BRANCH 55 56 ATOM 56 C LIG 1 -0.106 -0.295 -2.331 0.00 0.00 -0.009 C ATOM 57 C LIG 1 -1.611 -0.564 -2.463 0.00 0.00 +0.003 C ATOM 58 C LIG 1 -1.923 -1.406 -3.697 0.00 0.00 +0.000 C ATOM 59 C LIG 1 -1.286 -2.794 -3.612 0.00 0.00 +0.000 C ATOM 60 C LIG 1 -0.050 -2.836 -2.714 0.00 0.00 +0.000 C ATOM 61 C LIG 1 0.730 -1.526 -2.749 0.00 0.00 +0.003 C ENDBRANCH 55 56 ENDBRANCH 1 55 TORSDOF 23