REMARK Name = BDB043330 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.649 -1.320 -1.224 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.716 -0.638 -0.947 0.00 0.00 +0.218 C ATOM 3 N LIG 1 0.455 -0.770 -0.440 0.00 0.00 -0.303 N ATOM 4 H LIG 1 0.202 -0.332 0.444 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 2.052 -1.048 -2.051 0.00 0.00 -0.275 OA BRANCH 2 8 ATOM 6 C LIG 1 4.114 -0.419 0.026 0.00 0.00 +0.014 C ATOM 7 C LIG 1 3.781 0.896 -0.654 0.00 0.00 +0.091 C ATOM 8 C LIG 1 2.676 0.047 -0.046 0.00 0.00 +0.091 C BRANCH 7 9 ATOM 9 C LIG 1 4.127 2.205 -0.040 0.00 0.00 +0.220 C ATOM 10 N LIG 1 5.247 2.851 -0.531 0.00 0.00 -0.297 N ATOM 11 C LIG 1 6.127 2.332 -1.582 0.00 0.00 +0.136 C ATOM 12 C LIG 1 7.535 2.922 -1.458 0.00 0.00 +0.179 C ATOM 13 O LIG 1 7.563 4.354 -1.521 0.00 0.00 -0.377 OA ATOM 14 C LIG 1 6.379 4.989 -1.016 0.00 0.00 +0.179 C ATOM 15 C LIG 1 5.622 4.153 0.020 0.00 0.00 +0.136 C ATOM 16 O LIG 1 3.430 2.656 0.863 0.00 0.00 -0.275 OA ENDBRANCH 7 9 BRANCH 6 17 ATOM 17 C LIG 1 4.775 -0.508 1.374 0.00 0.00 +0.008 C BRANCH 17 19 ATOM 18 C LIG 1 6.868 -0.273 2.741 0.00 0.00 +0.007 C ATOM 19 C LIG 1 6.305 -0.357 1.320 0.00 0.00 -0.017 C ATOM 20 C LIG 1 6.976 -1.507 0.567 0.00 0.00 +0.007 C ENDBRANCH 17 19 ENDBRANCH 6 17 ENDBRANCH 2 8 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 C LIG 1 -1.962 -0.790 -0.610 0.00 0.00 +0.234 C ATOM 22 N LIG 1 -3.081 -0.964 -1.390 0.00 0.00 -0.308 N ATOM 23 H LIG 1 -2.990 -1.527 -2.226 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 -1.963 -0.208 0.472 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 -4.399 -0.352 -1.161 0.00 0.00 +0.104 C BRANCH 25 26 ATOM 26 C LIG 1 -4.937 -0.430 0.280 0.00 0.00 +0.028 C BRANCH 26 27 ATOM 27 C LIG 1 -4.971 -1.845 0.903 0.00 0.00 -0.009 C ATOM 28 C LIG 1 -5.375 -1.740 2.385 0.00 0.00 +0.003 C ATOM 29 C LIG 1 -5.474 -3.108 3.054 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -6.431 -4.026 2.304 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -6.046 -4.154 0.836 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -5.924 -2.792 0.154 0.00 0.00 +0.003 C ENDBRANCH 26 27 ENDBRANCH 25 26 BRANCH 25 33 ATOM 33 C LIG 1 -4.529 1.039 -1.871 0.00 0.00 +0.163 C BRANCH 33 34 ATOM 34 O LIG 1 -5.830 1.077 -2.520 0.00 0.00 -0.387 OA ATOM 35 H LIG 1 -5.822 0.410 -3.229 0.00 0.00 +0.210 HD ENDBRANCH 33 34 BRANCH 33 36 ATOM 36 C LIG 1 -4.451 2.361 -1.072 0.00 0.00 +0.145 C BRANCH 36 37 ATOM 37 O LIG 1 -5.538 2.441 -0.142 0.00 0.00 -0.389 OA ATOM 38 H LIG 1 -6.330 2.207 -0.664 0.00 0.00 +0.210 HD ENDBRANCH 36 37 BRANCH 36 39 ATOM 39 C LIG 1 -3.146 2.682 -0.341 0.00 0.00 +0.037 C BRANCH 39 40 ATOM 40 C LIG 1 -1.881 2.726 -1.219 0.00 0.00 -0.015 C ATOM 41 C LIG 1 -0.649 2.976 -0.345 0.00 0.00 +0.007 C ATOM 42 C LIG 1 -1.965 3.798 -2.306 0.00 0.00 +0.007 C ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 33 36 ENDBRANCH 25 33 ENDBRANCH 22 25 ENDBRANCH 1 21 BRANCH 1 43 ATOM 43 C LIG 1 -0.603 -2.845 -1.357 0.00 0.00 +0.087 C BRANCH 43 44 ATOM 44 C LIG 1 -0.798 -3.580 -0.070 0.00 0.00 +0.051 A ATOM 45 N LIG 1 -2.022 -4.186 0.163 0.00 0.00 -0.252 NA ATOM 46 C LIG 1 -2.002 -4.780 1.337 0.00 0.00 +0.156 A ATOM 47 S LIG 1 -0.540 -4.665 2.220 0.00 0.00 -0.084 S ATOM 48 C LIG 1 0.136 -3.754 0.936 0.00 0.00 +0.070 A ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 17