REMARK Name = BDB060845 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.233 -2.004 -0.081 0.00 0.00 +0.234 C ATOM 2 N LIG 1 1.282 -1.903 0.809 0.00 0.00 -0.309 N ATOM 3 H LIG 1 1.405 -1.009 1.281 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.192 -2.843 -0.978 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -0.903 -0.997 0.156 0.00 0.00 +0.165 C BRANCH 5 7 ATOM 6 C LIG 1 -1.268 0.050 -2.033 0.00 0.00 +0.213 C ATOM 7 N LIG 1 -1.655 -0.884 -1.093 0.00 0.00 -0.304 N ATOM 8 H LIG 1 -2.072 -1.747 -1.439 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 -0.439 0.916 -1.780 0.00 0.00 -0.276 OA BRANCH 6 11 ATOM 10 C LIG 1 -1.394 0.814 -4.425 0.00 0.00 +0.013 C ATOM 11 C LIG 1 -1.976 -0.098 -3.355 0.00 0.00 +0.092 C ENDBRANCH 6 11 ENDBRANCH 5 7 BRANCH 5 12 ATOM 12 C LIG 1 -1.761 -1.458 1.339 0.00 0.00 +0.094 C BRANCH 12 13 ATOM 13 C LIG 1 -2.946 -0.563 1.545 0.00 0.00 +0.082 A ATOM 14 S LIG 1 -2.745 1.038 2.148 0.00 0.00 -0.072 S ATOM 15 C LIG 1 -4.439 1.310 1.976 0.00 0.00 +0.039 A ATOM 16 C LIG 1 -5.037 0.147 1.489 0.00 0.00 +0.078 A ATOM 17 C LIG 1 -6.428 0.145 1.275 0.00 0.00 +0.029 A ATOM 18 C LIG 1 -7.176 1.301 1.544 0.00 0.00 +0.006 A ATOM 19 C LIG 1 -6.572 2.462 2.032 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -5.183 2.471 2.256 0.00 0.00 +0.021 A ATOM 21 N LIG 1 -4.178 -0.913 1.254 0.00 0.00 -0.244 NA BRANCH 19 22 ATOM 22 C LIG 1 -7.379 3.724 2.300 0.00 0.00 +0.013 C ATOM 23 C LIG 1 -7.825 4.363 0.988 0.00 0.00 +0.012 C ATOM 24 C LIG 1 -8.583 3.464 3.220 0.00 0.00 +0.012 C ENDBRANCH 19 22 ENDBRANCH 12 13 ENDBRANCH 5 12 ENDBRANCH 1 5 BRANCH 2 25 ATOM 25 C LIG 1 2.522 -2.672 0.603 0.00 0.00 +0.093 C BRANCH 25 26 ATOM 26 C LIG 1 3.270 -2.850 1.959 0.00 0.00 +0.011 C ATOM 27 C LIG 1 2.357 -3.455 3.054 0.00 0.00 +0.005 C ATOM 28 C LIG 1 2.036 -4.933 2.813 0.00 0.00 +0.000 C ATOM 29 C LIG 1 3.306 -5.765 2.659 0.00 0.00 +0.000 C ATOM 30 C LIG 1 4.243 -5.193 1.591 0.00 0.00 +0.000 C ATOM 31 C LIG 1 4.547 -3.715 1.851 0.00 0.00 +0.005 C ENDBRANCH 25 26 BRANCH 25 32 ATOM 32 C LIG 1 3.372 -1.988 -0.500 0.00 0.00 +0.126 C BRANCH 32 33 ATOM 33 N LIG 1 3.659 -0.593 -0.198 0.00 0.00 -0.313 N ATOM 34 H LIG 1 3.093 0.089 -0.684 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 4.928 -0.163 0.128 0.00 0.00 +0.214 C ATOM 36 O LIG 1 5.894 -0.913 0.284 0.00 0.00 -0.276 OA BRANCH 35 37 ATOM 37 C LIG 1 5.035 1.348 0.268 0.00 0.00 +0.111 C BRANCH 37 38 ATOM 38 C LIG 1 5.262 2.030 -1.086 0.00 0.00 +0.094 C BRANCH 38 39 ATOM 39 N LIG 1 4.077 2.083 -1.964 0.00 0.00 -0.298 NA ATOM 40 C LIG 1 3.068 3.062 -1.489 0.00 0.00 +0.112 C ATOM 41 C LIG 1 1.920 3.243 -2.498 0.00 0.00 +0.175 C ATOM 42 O LIG 1 2.410 3.657 -3.779 0.00 0.00 -0.377 OA ATOM 43 C LIG 1 3.321 2.671 -4.282 0.00 0.00 +0.175 C ATOM 44 C LIG 1 4.508 2.487 -3.326 0.00 0.00 +0.112 C ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 32 33 ENDBRANCH 25 32 ENDBRANCH 2 25 TORSDOF 13