REMARK Name = BDB000006 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.237 2.094 -0.824 0.00 0.00 +0.102 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.111 0.938 0.350 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.469 2.089 -0.038 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -1.732 2.974 0.381 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.696 -0.188 0.070 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.397 1.157 1.178 0.00 0.00 +0.161 C BRANCH 6 8 ATOM 7 C LIG 1 -5.181 0.173 -0.213 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -4.296 0.051 0.840 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -3.913 -0.874 0.999 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -5.430 1.247 -0.759 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 -5.799 -1.160 -0.694 0.00 0.00 +0.161 C BRANCH 11 13 ATOM 12 C LIG 1 -8.251 -0.944 -0.941 0.00 0.00 +0.214 C ATOM 13 N LIG 1 -6.986 -0.839 -1.485 0.00 0.00 -0.304 N ATOM 14 H LIG 1 -6.853 -0.096 -2.164 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 -8.474 -1.504 0.125 0.00 0.00 -0.276 OA BRANCH 12 16 ATOM 16 C LIG 1 -9.316 -0.317 -1.829 0.00 0.00 +0.098 C BRANCH 16 18 ATOM 17 C LIG 1 -11.316 -1.764 -1.177 0.00 0.00 +0.008 C ATOM 18 C LIG 1 -10.761 -0.346 -1.307 0.00 0.00 -0.008 C ATOM 19 C LIG 1 -10.933 0.438 -0.005 0.00 0.00 +0.008 C ENDBRANCH 16 18 ENDBRANCH 12 16 ENDBRANCH 11 13 BRANCH 11 20 ATOM 20 C LIG 1 -4.772 -1.999 -1.490 0.00 0.00 +0.012 C ATOM 21 C LIG 1 -4.315 -1.329 -2.790 0.00 0.00 +0.009 C ATOM 22 C LIG 1 -5.326 -3.396 -1.790 0.00 0.00 +0.009 C ENDBRANCH 11 20 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 23 ATOM 23 C LIG 1 -3.151 1.230 2.701 0.00 0.00 +0.012 C ATOM 24 C LIG 1 -2.411 0.015 3.269 0.00 0.00 +0.009 C ATOM 25 C LIG 1 -2.426 2.517 3.104 0.00 0.00 +0.009 C ENDBRANCH 6 23 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 26 ATOM 26 C LIG 1 0.999 2.306 0.089 0.00 0.00 +0.143 C BRANCH 26 27 ATOM 27 O LIG 1 0.810 3.501 0.865 0.00 0.00 -0.389 OA ATOM 28 H LIG 1 1.661 3.650 1.330 0.00 0.00 +0.210 HD ENDBRANCH 26 27 BRANCH 26 29 ATOM 29 C LIG 1 1.243 1.116 1.021 0.00 0.00 +0.129 C BRANCH 29 30 ATOM 30 C LIG 1 2.611 1.213 1.661 0.00 0.00 +0.216 C ATOM 31 N LIG 1 3.050 0.026 2.211 0.00 0.00 -0.304 N ATOM 32 H LIG 1 2.640 -0.817 1.823 0.00 0.00 +0.149 HD ATOM 33 O LIG 1 3.243 2.264 1.727 0.00 0.00 -0.276 OA BRANCH 31 34 ATOM 34 C LIG 1 4.441 -0.107 2.632 0.00 0.00 +0.156 C ATOM 35 C LIG 1 4.557 -1.081 3.796 0.00 0.00 +0.038 C BRANCH 34 36 ATOM 36 C LIG 1 5.259 -0.627 1.434 0.00 0.00 +0.233 C ATOM 37 N LIG 1 6.623 -0.447 1.544 0.00 0.00 -0.308 N ATOM 38 H LIG 1 6.998 -0.031 2.389 0.00 0.00 +0.149 HD ATOM 39 O LIG 1 4.739 -1.205 0.479 0.00 0.00 -0.274 OA BRANCH 37 40 ATOM 40 C LIG 1 7.553 -0.978 0.542 0.00 0.00 +0.102 C BRANCH 40 41 ATOM 41 C LIG 1 7.716 -2.517 0.715 0.00 0.00 +0.145 C BRANCH 41 42 ATOM 42 O LIG 1 8.249 -3.097 -0.480 0.00 0.00 -0.389 OA ATOM 43 H LIG 1 7.570 -3.002 -1.173 0.00 0.00 +0.210 HD ENDBRANCH 41 42 BRANCH 41 44 ATOM 44 C LIG 1 8.616 -2.897 1.890 0.00 0.00 +0.153 C BRANCH 44 45 ATOM 45 C LIG 1 8.240 -4.244 2.432 0.00 0.00 +0.307 C ATOM 46 O LIG 1 8.904 -5.265 2.381 0.00 0.00 -0.251 OA BRANCH 45 47 ATOM 47 O LIG 1 7.051 -4.235 3.069 0.00 0.00 -0.481 OA ATOM 48 H LIG 1 6.945 -5.169 3.357 0.00 0.00 +0.295 HD ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 40 41 BRANCH 40 49 ATOM 49 C LIG 1 8.860 -0.154 0.580 0.00 0.00 +0.028 C BRANCH 49 50 ATOM 50 C LIG 1 9.910 -0.471 -0.503 0.00 0.00 -0.015 C ATOM 51 C LIG 1 9.385 -0.218 -1.917 0.00 0.00 +0.007 C ATOM 52 C LIG 1 11.165 0.376 -0.265 0.00 0.00 +0.007 C ENDBRANCH 49 50 ENDBRANCH 40 49 ENDBRANCH 37 40 ENDBRANCH 34 36 ENDBRANCH 31 34 ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 1 26 BRANCH 1 53 ATOM 53 C LIG 1 -0.316 3.206 -1.893 0.00 0.00 +0.028 C BRANCH 53 54 ATOM 54 C LIG 1 -1.478 3.057 -2.899 0.00 0.00 -0.015 C ATOM 55 C LIG 1 -1.405 1.752 -3.693 0.00 0.00 +0.007 C ATOM 56 C LIG 1 -1.479 4.248 -3.861 0.00 0.00 +0.007 C ENDBRANCH 53 54 ENDBRANCH 1 53 TORSDOF 25