REMARK Name = BDB065186 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.330 -3.368 0.694 0.00 0.00 +0.175 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 3.385 -1.678 0.860 0.00 0.00 +0.164 C ATOM 3 N LIG 1 2.461 -2.475 1.680 0.00 0.00 -0.286 N ATOM 4 C LIG 1 1.848 -3.543 1.000 0.00 0.00 +0.238 C ATOM 5 O LIG 1 2.455 -4.584 0.733 0.00 0.00 -0.273 OA ATOM 6 C LIG 1 3.287 -2.936 2.801 0.00 0.00 +0.140 C ATOM 7 C LIG 1 4.758 -2.903 2.341 0.00 0.00 +0.134 C ATOM 8 C LIG 1 4.697 -2.461 0.881 0.00 0.00 +0.065 C BRANCH 2 11 ATOM 9 N LIG 1 3.849 -0.289 -1.108 0.00 0.00 -0.310 N ATOM 10 H LIG 1 4.783 -0.185 -0.737 0.00 0.00 +0.149 HD ATOM 11 C LIG 1 2.966 -1.184 -0.537 0.00 0.00 +0.234 C ATOM 12 O LIG 1 1.909 -1.494 -1.080 0.00 0.00 -0.274 OA BRANCH 9 13 ATOM 13 C LIG 1 3.542 0.345 -2.370 0.00 0.00 +0.139 C BRANCH 13 17 ATOM 14 C LIG 1 5.717 4.049 -2.946 0.00 0.00 -0.010 A ATOM 15 C LIG 1 5.685 3.072 -3.952 0.00 0.00 +0.009 A ATOM 16 C LIG 1 4.998 1.869 -3.760 0.00 0.00 +0.006 A ATOM 17 C LIG 1 4.330 1.616 -2.555 0.00 0.00 -0.030 A ATOM 18 C LIG 1 4.354 2.598 -1.550 0.00 0.00 +0.006 A ATOM 19 C LIG 1 5.050 3.797 -1.741 0.00 0.00 +0.009 A BRANCH 14 22 ATOM 20 C LIG 1 8.874 4.587 -3.543 0.00 0.00 +0.067 C ATOM 21 C LIG 1 7.759 5.567 -3.450 0.00 0.00 +0.053 A ATOM 22 C LIG 1 6.424 5.311 -3.163 0.00 0.00 +0.042 A ATOM 23 S LIG 1 5.556 6.797 -3.092 0.00 0.00 -0.075 S ATOM 24 C LIG 1 6.998 7.643 -3.447 0.00 0.00 +0.156 A ATOM 25 N LIG 1 8.076 6.912 -3.618 0.00 0.00 -0.252 NA ENDBRANCH 14 22 ENDBRANCH 13 17 ENDBRANCH 9 13 ENDBRANCH 2 11 BRANCH 7 26 ATOM 26 O LIG 1 5.502 -1.905 3.048 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 5.268 -1.946 3.990 0.00 0.00 +0.210 HD ENDBRANCH 7 26 ENDBRANCH 1 4 BRANCH 1 28 ATOM 28 N LIG 1 0.082 -4.262 -0.446 0.00 0.00 -0.300 N ATOM 29 H LIG 1 0.743 -5.026 -0.575 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 -0.634 -3.877 -1.553 0.00 0.00 +0.251 C ATOM 31 O LIG 1 -1.327 -2.870 -1.631 0.00 0.00 -0.272 OA BRANCH 30 32 ATOM 32 C LIG 1 -0.538 -4.844 -2.694 0.00 0.00 +0.187 C ATOM 33 C LIG 1 -1.251 -4.567 -3.994 0.00 0.00 +0.053 C ATOM 34 C LIG 1 -1.739 -5.664 -3.095 0.00 0.00 +0.053 C ATOM 35 F LIG 1 0.679 -5.520 -2.813 0.00 0.00 -0.232 F ENDBRANCH 30 32 ENDBRANCH 1 28 BRANCH 1 36 ATOM 36 C LIG 1 -0.581 -3.679 1.935 0.00 0.00 +0.038 C ATOM 37 C LIG 1 -0.361 -2.681 3.082 0.00 0.00 +0.025 C ATOM 38 C LIG 1 -0.321 -5.104 2.473 0.00 0.00 +0.025 C BRANCH 36 39 ATOM 39 S LIG 1 -2.414 -3.673 1.516 0.00 0.00 -0.152 S BRANCH 39 40 ATOM 40 C LIG 1 -2.685 -1.936 0.992 0.00 0.00 +0.073 C BRANCH 40 41 ATOM 41 C LIG 1 -3.349 -1.074 2.085 0.00 0.00 -0.001 C ATOM 42 C LIG 1 -4.850 -1.380 2.271 0.00 0.00 +0.004 C ATOM 43 C LIG 1 -5.727 -0.481 1.402 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -5.564 1.017 1.753 0.00 0.00 +0.003 C ATOM 45 C LIG 1 -4.176 1.315 2.359 0.00 0.00 +0.005 C ATOM 46 C LIG 1 -3.100 0.415 1.764 0.00 0.00 +0.004 C BRANCH 44 47 ATOM 47 C LIG 1 -5.865 1.860 0.488 0.00 0.00 +0.088 C BRANCH 47 48 ATOM 48 N LIG 1 -5.711 3.321 0.624 0.00 0.00 -0.298 NA ATOM 49 C LIG 1 -6.631 3.913 1.612 0.00 0.00 +0.112 C ATOM 50 C LIG 1 -8.110 3.916 1.179 0.00 0.00 +0.175 C ATOM 51 O LIG 1 -8.314 4.154 -0.221 0.00 0.00 -0.377 OA ATOM 52 C LIG 1 -7.199 4.822 -0.817 0.00 0.00 +0.175 C ATOM 53 C LIG 1 -5.919 3.975 -0.696 0.00 0.00 +0.112 C ENDBRANCH 47 48 ENDBRANCH 44 47 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 1 36 TORSDOF 14