REMARK Name = BDB044724 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.434 -0.370 -0.974 0.00 0.00 +0.242 C ATOM 2 N LIG 1 -0.856 -0.673 -0.595 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.288 -0.194 0.194 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.950 -0.850 -1.979 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.707 -1.580 -1.369 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 -1.354 -3.035 -0.975 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 -2.058 -4.124 -1.820 0.00 0.00 -0.009 C ATOM 8 C LIG 1 -1.135 -5.339 -2.020 0.00 0.00 +0.003 C ATOM 9 C LIG 1 -0.883 -6.125 -0.733 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -2.120 -6.242 0.160 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -3.408 -5.969 -0.605 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -3.411 -4.565 -1.213 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 -3.191 -1.183 -1.155 0.00 0.00 +0.135 C BRANCH 13 14 ATOM 14 O LIG 1 -3.492 -1.156 0.239 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 -3.194 -1.989 0.642 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 -3.500 0.187 -1.793 0.00 0.00 +0.046 C BRANCH 16 17 ATOM 17 C LIG 1 -4.774 0.928 -1.316 0.00 0.00 +0.080 C BRANCH 17 18 ATOM 18 C LIG 1 -4.536 1.568 0.074 0.00 0.00 +0.216 C ATOM 19 N LIG 1 -5.661 2.049 0.707 0.00 0.00 -0.315 N ATOM 20 H LIG 1 -6.569 1.948 0.280 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -3.409 1.742 0.540 0.00 0.00 -0.276 OA BRANCH 19 22 ATOM 22 C LIG 1 -5.623 2.645 2.028 0.00 0.00 +0.105 C BRANCH 22 23 ATOM 23 C LIG 1 -5.683 4.172 1.989 0.00 0.00 +0.037 C BRANCH 23 24 ATOM 24 C LIG 1 -6.964 4.705 1.351 0.00 0.00 +0.107 C BRANCH 24 25 ATOM 25 N LIG 1 -8.142 4.338 2.116 0.00 0.00 -0.300 N ATOM 26 H LIG 1 -8.238 4.756 3.030 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 -9.335 4.119 1.492 0.00 0.00 +0.297 C ATOM 28 O LIG 1 -9.522 4.103 0.285 0.00 0.00 -0.253 OA ATOM 29 N LIG 1 -10.336 3.891 2.378 0.00 0.00 -0.313 N ATOM 30 H LIG 1 -10.084 3.324 3.174 0.00 0.00 +0.146 HD ATOM 31 H LIG 1 -11.182 3.576 1.921 0.00 0.00 +0.146 HD ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 18 BRANCH 17 32 ATOM 32 C LIG 1 -6.123 0.179 -1.527 0.00 0.00 -0.005 C ATOM 33 C LIG 1 -6.444 -0.920 -0.511 0.00 0.00 +0.008 C ATOM 34 C LIG 1 -6.263 -0.373 -2.950 0.00 0.00 +0.008 C ENDBRANCH 17 32 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 35 ATOM 35 C LIG 1 1.176 0.578 -0.003 0.00 0.00 +0.205 C BRANCH 35 36 ATOM 36 O LIG 1 2.578 0.673 -0.272 0.00 0.00 -0.355 OA BRANCH 36 37 ATOM 37 C LIG 1 3.327 -0.478 0.138 0.00 0.00 +0.209 C BRANCH 37 38 ATOM 38 C LIG 1 4.381 -0.097 1.206 0.00 0.00 +0.245 C ATOM 39 N LIG 1 5.303 0.916 0.931 0.00 0.00 -0.299 N ATOM 40 C LIG 1 6.318 1.224 1.928 0.00 0.00 +0.110 C ATOM 41 C LIG 1 7.685 1.456 1.281 0.00 0.00 +0.050 C ATOM 42 C LIG 1 7.595 2.130 -0.097 0.00 0.00 +0.124 C ATOM 43 C LIG 1 6.280 2.890 -0.245 0.00 0.00 +0.050 C ATOM 44 C LIG 1 5.102 1.929 -0.112 0.00 0.00 +0.110 C ATOM 45 O LIG 1 4.428 -0.732 2.267 0.00 0.00 -0.273 OA BRANCH 42 46 ATOM 46 O LIG 1 8.666 3.054 -0.286 0.00 0.00 -0.351 OA BRANCH 46 47 ATOM 47 C LIG 1 9.907 2.420 -0.576 0.00 0.00 +0.322 C BRANCH 47 48 ATOM 48 O LIG 1 10.938 3.381 -0.790 0.00 0.00 -0.357 OA ATOM 49 C LIG 1 11.229 4.116 0.392 0.00 0.00 +0.196 C ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 42 46 ENDBRANCH 37 38 BRANCH 37 50 ATOM 50 C LIG 1 4.012 -1.142 -1.074 0.00 0.00 +0.076 C BRANCH 50 51 ATOM 51 C LIG 1 4.081 -2.650 -0.966 0.00 0.00 -0.044 A ATOM 52 C LIG 1 5.024 -3.261 -0.131 0.00 0.00 +0.004 A ATOM 53 C LIG 1 5.096 -4.651 -0.037 0.00 0.00 +0.000 A ATOM 54 C LIG 1 4.228 -5.444 -0.785 0.00 0.00 +0.000 A ATOM 55 C LIG 1 3.270 -4.848 -1.599 0.00 0.00 +0.000 A ATOM 56 C LIG 1 3.194 -3.458 -1.688 0.00 0.00 +0.004 A ENDBRANCH 50 51 ENDBRANCH 37 50 ENDBRANCH 36 37 ENDBRANCH 35 36 BRANCH 35 57 ATOM 57 C LIG 1 0.579 1.995 -0.102 0.00 0.00 +0.041 C BRANCH 57 58 ATOM 58 C LIG 1 0.421 2.674 1.263 0.00 0.00 +0.003 C BRANCH 58 60 ATOM 59 C LIG 1 1.534 3.670 3.291 0.00 0.00 +0.004 C ATOM 60 C LIG 1 1.752 2.973 1.957 0.00 0.00 -0.003 C ENDBRANCH 58 60 ENDBRANCH 57 58 ENDBRANCH 35 57 ENDBRANCH 1 35 TORSDOF 25