REMARK Name = BDB002887 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.533 -1.574 0.700 0.00 0.00 +0.232 C ATOM 2 N LIG 1 1.286 -1.583 -0.459 0.00 0.00 -0.303 N ATOM 3 H LIG 1 0.905 -1.040 -1.226 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 1.020 -1.739 1.819 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -0.968 -1.323 0.495 0.00 0.00 +0.162 C BRANCH 5 6 ATOM 6 N LIG 1 -1.533 -0.859 1.780 0.00 0.00 -0.182 NA ATOM 7 H LIG 1 -1.189 -1.369 2.599 0.00 0.00 +0.148 HD BRANCH 6 8 ATOM 8 S LIG 1 -1.658 0.798 2.059 0.00 0.00 +0.034 S ATOM 9 O LIG 1 -2.342 0.902 3.330 0.00 0.00 -0.158 OA ATOM 10 O LIG 1 -2.210 1.372 0.849 0.00 0.00 -0.158 OA BRANCH 8 11 ATOM 11 C LIG 1 0.056 1.322 2.266 0.00 0.00 +0.220 C BRANCH 11 12 ATOM 12 C LIG 1 0.097 2.811 2.493 0.00 0.00 -0.025 A ATOM 13 C LIG 1 -0.141 3.349 3.765 0.00 0.00 +0.005 A ATOM 14 C LIG 1 -0.083 4.729 3.971 0.00 0.00 +0.000 A ATOM 15 C LIG 1 0.206 5.583 2.910 0.00 0.00 +0.000 A ATOM 16 C LIG 1 0.439 5.060 1.640 0.00 0.00 +0.000 A ATOM 17 C LIG 1 0.386 3.681 1.431 0.00 0.00 +0.005 A ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 6 8 ENDBRANCH 5 6 BRANCH 5 18 ATOM 18 C LIG 1 -1.651 -2.631 0.069 0.00 0.00 +0.030 C BRANCH 18 19 ATOM 19 C LIG 1 -3.014 -2.439 -0.612 0.00 0.00 +0.002 C BRANCH 19 20 ATOM 20 C LIG 1 -4.119 -1.948 0.329 0.00 0.00 +0.004 C BRANCH 20 26 ATOM 21 C LIG 1 -9.343 -0.434 -3.277 0.00 0.00 +0.109 C ATOM 22 C LIG 1 -9.251 -1.137 -1.947 0.00 0.00 +0.212 C ATOM 23 N LIG 1 -8.040 -1.068 -1.270 0.00 0.00 -0.302 N ATOM 24 C LIG 1 -7.981 -1.682 0.053 0.00 0.00 +0.108 C ATOM 25 C LIG 1 -6.597 -1.607 0.696 0.00 0.00 +0.022 C ATOM 26 C LIG 1 -5.509 -1.936 -0.333 0.00 0.00 -0.008 C ATOM 27 C LIG 1 -5.580 -0.965 -1.529 0.00 0.00 +0.022 C ATOM 28 C LIG 1 -6.913 -0.224 -1.650 0.00 0.00 +0.108 C ATOM 29 O LIG 1 -10.222 -1.752 -1.505 0.00 0.00 -0.276 OA ENDBRANCH 20 26 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 5 18 ENDBRANCH 1 5 BRANCH 2 30 ATOM 30 C LIG 1 2.742 -1.557 -0.350 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 C LIG 1 3.188 -0.097 -0.119 0.00 0.00 +0.234 C ATOM 32 N LIG 1 4.422 0.030 0.479 0.00 0.00 -0.310 N ATOM 33 H LIG 1 4.850 -0.788 0.890 0.00 0.00 +0.149 HD ATOM 34 O LIG 1 2.502 0.858 -0.479 0.00 0.00 -0.274 OA BRANCH 32 35 ATOM 35 C LIG 1 4.918 1.321 0.906 0.00 0.00 +0.139 C BRANCH 35 36 ATOM 36 C LIG 1 4.370 1.752 2.247 0.00 0.00 -0.030 A ATOM 37 C LIG 1 4.199 0.849 3.309 0.00 0.00 +0.006 A ATOM 38 C LIG 1 3.710 1.282 4.545 0.00 0.00 +0.011 A ATOM 39 C LIG 1 3.400 2.630 4.740 0.00 0.00 +0.014 A ATOM 40 C LIG 1 3.590 3.544 3.702 0.00 0.00 +0.011 A ATOM 41 C LIG 1 4.071 3.107 2.465 0.00 0.00 +0.006 A BRANCH 39 42 ATOM 42 C LIG 1 2.877 3.104 6.049 0.00 0.00 +0.116 C ATOM 43 N LIG 1 2.087 2.391 6.786 0.00 0.00 -0.285 NA ATOM 44 H LIG 1 1.837 1.514 6.319 0.00 0.00 +0.188 HD BRANCH 42 45 ATOM 45 N LIG 1 3.230 4.330 6.526 0.00 0.00 -0.343 N ATOM 46 H LIG 1 4.183 4.620 6.341 0.00 0.00 +0.144 HD ATOM 47 H LIG 1 2.972 4.426 7.503 0.00 0.00 +0.144 HD ENDBRANCH 42 45 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 30 31 BRANCH 30 48 ATOM 48 C LIG 1 3.437 -2.174 -1.573 0.00 0.00 +0.032 C BRANCH 48 49 ATOM 49 C LIG 1 3.185 -1.429 -2.893 0.00 0.00 +0.006 C BRANCH 49 50 ATOM 50 C LIG 1 3.833 -2.114 -4.112 0.00 0.00 -0.009 C ATOM 51 C LIG 1 5.369 -2.131 -4.036 0.00 0.00 +0.018 C ATOM 52 C LIG 1 5.990 -2.675 -5.323 0.00 0.00 +0.081 C ATOM 53 N LIG 1 5.544 -1.935 -6.503 0.00 0.00 -0.316 NA ATOM 54 H LIG 1 5.832 -0.960 -6.414 0.00 0.00 +0.122 HD ATOM 55 C LIG 1 4.088 -1.993 -6.633 0.00 0.00 +0.081 C ATOM 56 C LIG 1 3.389 -1.410 -5.406 0.00 0.00 +0.018 C ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 30 48 ENDBRANCH 2 30 TORSDOF 18