REMARK Name = BDB054215 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.415 0.080 -1.173 0.00 0.00 -0.337 N ATOM 2 C LIG 1 -1.479 -0.465 -0.315 0.00 0.00 +0.052 A ATOM 3 C LIG 1 -2.189 -1.057 0.733 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -1.465 -1.684 1.764 0.00 0.00 +0.012 A ATOM 5 C LIG 1 -0.065 -1.705 1.718 0.00 0.00 +0.024 A ATOM 6 C LIG 1 0.638 -1.124 0.659 0.00 0.00 +0.035 A ATOM 7 C LIG 1 -3.586 -0.871 0.481 0.00 0.00 -0.008 A ATOM 8 C LIG 1 -0.070 -0.482 -0.362 0.00 0.00 +0.049 A ATOM 9 C LIG 1 -3.681 -0.177 -0.710 0.00 0.00 +0.092 A ENDROOT BRANCH 6 10 ATOM 10 N LIG 1 2.050 -1.177 0.737 0.00 0.00 -0.297 N ATOM 11 H LIG 1 2.402 -1.590 1.590 0.00 0.00 +0.154 HD BRANCH 10 12 ATOM 12 C LIG 1 3.047 -0.973 -0.210 0.00 0.00 +0.135 C ATOM 13 S LIG 1 2.892 -0.934 -1.873 0.00 0.00 -0.019 S BRANCH 12 14 ATOM 14 N LIG 1 4.268 -0.855 0.455 0.00 0.00 -0.326 N ATOM 15 H LIG 1 4.180 -0.489 1.393 0.00 0.00 +0.148 HD BRANCH 14 16 ATOM 16 C LIG 1 5.558 -0.581 -0.187 0.00 0.00 +0.108 C BRANCH 16 17 ATOM 17 C LIG 1 6.721 -0.764 0.789 0.00 0.00 +0.056 C BRANCH 17 18 ATOM 18 C LIG 1 8.043 -0.452 0.165 0.00 0.00 -0.021 A ATOM 19 C LIG 1 8.645 0.841 0.031 0.00 0.00 +0.003 A ATOM 20 C LIG 1 9.869 0.667 -0.615 0.00 0.00 +0.047 A ATOM 21 C LIG 1 10.728 1.732 -0.912 0.00 0.00 +0.026 A ATOM 22 C LIG 1 10.322 3.016 -0.537 0.00 0.00 +0.002 A ATOM 23 C LIG 1 9.106 3.224 0.109 0.00 0.00 +0.001 A ATOM 24 N LIG 1 10.008 -0.678 -0.864 0.00 0.00 -0.360 N ATOM 25 H LIG 1 10.804 -1.095 -1.326 0.00 0.00 +0.165 HD ATOM 26 C LIG 1 8.260 2.147 0.399 0.00 0.00 +0.010 A ATOM 27 C LIG 1 8.916 -1.361 -0.399 0.00 0.00 +0.087 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 12 14 ENDBRANCH 10 12 ENDBRANCH 6 10 BRANCH 1 28 ATOM 28 C LIG 1 -2.135 0.775 -2.420 0.00 0.00 +0.217 C BRANCH 28 35 ATOM 29 C LIG 1 -3.530 4.552 0.672 0.00 0.00 +0.039 C ATOM 30 C LIG 1 -2.613 5.196 -0.365 0.00 0.00 +0.132 C ATOM 31 O LIG 1 -1.277 5.204 0.172 0.00 0.00 -0.374 OA ATOM 32 C LIG 1 -0.338 4.413 -0.562 0.00 0.00 +0.179 C ATOM 33 C LIG 1 -0.912 3.051 -0.961 0.00 0.00 +0.136 C ATOM 34 N LIG 1 -2.128 3.192 -1.768 0.00 0.00 -0.295 N ATOM 35 C LIG 1 -2.746 2.166 -2.466 0.00 0.00 +0.235 C ATOM 36 O LIG 1 -3.771 2.361 -3.127 0.00 0.00 -0.274 OA ATOM 37 C LIG 1 -2.744 4.520 -1.744 0.00 0.00 +0.139 C ENDBRANCH 28 35 ENDBRANCH 1 28 BRANCH 7 38 ATOM 38 C LIG 1 -4.730 -1.322 1.340 0.00 0.00 +0.121 C BRANCH 38 39 ATOM 39 N LIG 1 -4.787 -2.788 1.420 0.00 0.00 -0.296 NA ATOM 40 C LIG 1 -5.785 -3.236 2.415 0.00 0.00 +0.100 C ATOM 41 C LIG 1 -7.136 -3.667 1.805 0.00 0.00 +0.099 C ATOM 42 N LIG 1 -7.007 -4.808 0.877 0.00 0.00 -0.303 NA ATOM 43 C LIG 1 -8.120 -4.833 -0.068 0.00 0.00 +0.105 C ATOM 44 C LIG 1 -5.699 -4.798 0.189 0.00 0.00 +0.099 C ATOM 45 C LIG 1 -5.045 -3.402 0.097 0.00 0.00 +0.100 C ENDBRANCH 38 39 ENDBRANCH 7 38 TORSDOF 10