REMARK Name = BDB020646 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.080 0.413 0.083 0.00 0.00 +0.110 A ATOM 2 N LIG 1 -1.882 1.381 0.760 0.00 0.00 -0.304 N ATOM 3 C LIG 1 -1.402 2.229 1.757 0.00 0.00 +0.049 A ATOM 4 C LIG 1 -2.439 3.014 2.218 0.00 0.00 +0.038 A ATOM 5 C LIG 1 -3.586 2.667 1.470 0.00 0.00 +0.026 A ATOM 6 C LIG 1 -0.026 2.145 2.090 0.00 0.00 +0.039 A ATOM 7 C LIG 1 0.759 1.265 1.440 0.00 0.00 +0.045 A ATOM 8 C LIG 1 -3.217 1.684 0.580 0.00 0.00 +0.103 A ATOM 9 C LIG 1 0.237 0.342 0.418 0.00 0.00 +0.000 A ATOM 10 C LIG 1 1.202 -0.673 -0.134 0.00 0.00 +0.048 C ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -5.034 3.255 1.572 0.00 0.00 +0.110 A ATOM 12 S LIG 1 -5.467 4.487 2.690 0.00 0.00 -0.076 S ATOM 13 C LIG 1 -7.074 4.448 2.095 0.00 0.00 +0.067 A ATOM 14 C LIG 1 -7.173 3.507 1.094 0.00 0.00 +0.119 A ATOM 15 N LIG 1 -6.010 2.827 0.795 0.00 0.00 -0.247 NA ENDBRANCH 5 11 BRANCH 7 16 ATOM 16 C LIG 1 2.195 1.305 1.833 0.00 0.00 +0.245 C ATOM 17 N LIG 1 3.009 1.796 0.846 0.00 0.00 -0.307 N ATOM 18 H LIG 1 2.615 2.027 -0.059 0.00 0.00 +0.149 HD ATOM 19 O LIG 1 2.575 0.947 2.941 0.00 0.00 -0.270 OA BRANCH 17 20 ATOM 20 C LIG 1 4.450 1.794 0.954 0.00 0.00 +0.145 C BRANCH 20 21 ATOM 21 C LIG 1 4.989 0.552 0.306 0.00 0.00 +0.037 A ATOM 22 C LIG 1 4.988 0.582 -1.194 0.00 0.00 +0.254 A ATOM 23 O LIG 1 4.531 1.531 -1.827 0.00 0.00 -0.268 OA ATOM 24 N LIG 1 5.507 -0.514 -1.833 0.00 0.00 -0.326 N ATOM 25 H LIG 1 5.499 -0.470 -2.845 0.00 0.00 +0.169 HD ATOM 26 C LIG 1 5.999 -1.624 -1.195 0.00 0.00 +0.016 A ATOM 27 C LIG 1 6.515 -2.735 -2.055 0.00 0.00 +0.063 C ATOM 28 C LIG 1 5.991 -1.661 0.145 0.00 0.00 +0.024 A ATOM 29 C LIG 1 5.479 -0.544 0.928 0.00 0.00 -0.039 A ATOM 30 C LIG 1 5.545 -0.750 2.417 0.00 0.00 +0.044 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 7 16 BRANCH 1 31 ATOM 31 N LIG 1 -1.710 -0.408 -0.875 0.00 0.00 -0.313 N BRANCH 31 32 ATOM 32 C LIG 1 -2.565 -1.539 -0.428 0.00 0.00 +0.079 C ATOM 33 C LIG 1 -1.800 -2.869 -0.464 0.00 0.00 +0.050 C ATOM 34 C LIG 1 -2.742 -4.056 -0.630 0.00 0.00 +0.161 C ATOM 35 O LIG 1 -3.983 -3.796 0.014 0.00 0.00 -0.380 OA ATOM 36 C LIG 1 -4.737 -2.765 -0.625 0.00 0.00 +0.161 C ATOM 37 C LIG 1 -3.870 -1.654 -1.215 0.00 0.00 +0.050 C ENDBRANCH 31 32 BRANCH 31 39 ATOM 38 C LIG 1 -2.123 0.860 -2.945 0.00 0.00 +0.024 C ATOM 39 C LIG 1 -1.369 -0.294 -2.302 0.00 0.00 +0.103 C ENDBRANCH 31 39 ENDBRANCH 1 31 TORSDOF 7