REMARK Name = BDB043388 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.002 1.125 0.842 0.00 0.00 +0.242 C ATOM 2 N LIG 1 -0.155 0.848 1.548 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.050 0.251 2.358 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.990 1.507 -0.325 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.499 0.882 0.956 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 -1.847 2.238 0.296 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 -1.575 3.494 1.154 0.00 0.00 -0.009 C ATOM 8 C LIG 1 -1.955 4.778 0.383 0.00 0.00 +0.003 C ATOM 9 C LIG 1 -3.276 5.377 0.854 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -3.239 5.739 2.339 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -2.370 4.797 3.173 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -2.260 3.419 2.531 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 -1.695 -0.317 -0.017 0.00 0.00 +0.135 C BRANCH 13 14 ATOM 14 O LIG 1 -1.241 -1.534 0.598 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 -1.806 -1.744 1.357 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 -3.127 -0.524 -0.554 0.00 0.00 +0.046 C BRANCH 16 17 ATOM 17 C LIG 1 -4.222 -0.792 0.512 0.00 0.00 +0.080 C BRANCH 17 18 ATOM 18 C LIG 1 -5.041 -2.037 0.159 0.00 0.00 +0.216 C ATOM 19 N LIG 1 -5.660 -2.011 -1.068 0.00 0.00 -0.315 N ATOM 20 H LIG 1 -5.429 -1.282 -1.730 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -5.158 -2.965 0.956 0.00 0.00 -0.276 OA BRANCH 19 22 ATOM 22 C LIG 1 -6.463 -3.118 -1.559 0.00 0.00 +0.102 C BRANCH 22 23 ATOM 23 C LIG 1 -7.851 -3.126 -0.919 0.00 0.00 +0.005 C BRANCH 23 24 ATOM 24 C LIG 1 -8.701 -4.337 -1.310 0.00 0.00 -0.028 C BRANCH 24 25 ATOM 25 N LIG 1 -9.196 -4.388 -2.752 0.00 0.00 +0.419 N ATOM 26 O LIG 1 -8.140 -4.440 -3.622 0.00 0.00 -0.293 OA ATOM 27 C LIG 1 -10.019 -5.640 -2.936 0.00 0.00 -0.041 C ATOM 28 C LIG 1 -10.056 -3.196 -3.075 0.00 0.00 -0.041 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 18 BRANCH 17 29 ATOM 29 C LIG 1 -5.121 0.429 0.860 0.00 0.00 -0.005 C ATOM 30 C LIG 1 -5.944 1.011 -0.292 0.00 0.00 +0.008 C ATOM 31 C LIG 1 -6.055 0.112 2.038 0.00 0.00 +0.008 C ENDBRANCH 17 29 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 32 ATOM 32 C LIG 1 2.320 0.857 1.618 0.00 0.00 +0.205 C BRANCH 32 33 ATOM 33 O LIG 1 3.457 1.432 0.973 0.00 0.00 -0.355 OA BRANCH 33 34 ATOM 34 C LIG 1 4.021 0.624 -0.068 0.00 0.00 +0.209 C BRANCH 34 35 ATOM 35 C LIG 1 4.832 -0.595 0.459 0.00 0.00 +0.245 C ATOM 36 N LIG 1 5.410 -1.461 -0.478 0.00 0.00 -0.299 N ATOM 37 C LIG 1 4.774 -1.766 -1.758 0.00 0.00 +0.110 C ATOM 38 C LIG 1 5.796 -2.191 -2.799 0.00 0.00 +0.050 C ATOM 39 C LIG 1 6.651 -3.356 -2.296 0.00 0.00 +0.124 C ATOM 40 C LIG 1 7.306 -2.974 -0.968 0.00 0.00 +0.050 C ATOM 41 C LIG 1 6.269 -2.517 0.051 0.00 0.00 +0.110 C ATOM 42 O LIG 1 4.949 -0.804 1.671 0.00 0.00 -0.273 OA BRANCH 39 43 ATOM 43 O LIG 1 7.628 -3.615 -3.308 0.00 0.00 -0.351 OA BRANCH 43 44 ATOM 44 C LIG 1 8.136 -4.945 -3.301 0.00 0.00 +0.322 C BRANCH 44 45 ATOM 45 O LIG 1 9.027 -5.165 -2.217 0.00 0.00 -0.357 OA ATOM 46 C LIG 1 9.534 -6.489 -2.218 0.00 0.00 +0.196 C ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 39 43 ENDBRANCH 34 35 BRANCH 34 47 ATOM 47 C LIG 1 4.882 1.545 -0.959 0.00 0.00 +0.076 C BRANCH 47 48 ATOM 48 C LIG 1 6.128 2.109 -0.310 0.00 0.00 -0.044 A ATOM 49 C LIG 1 7.375 1.493 -0.487 0.00 0.00 +0.004 A ATOM 50 C LIG 1 8.521 2.031 0.104 0.00 0.00 +0.000 A ATOM 51 C LIG 1 8.431 3.185 0.879 0.00 0.00 +0.000 A ATOM 52 C LIG 1 7.197 3.801 1.067 0.00 0.00 +0.000 A ATOM 53 C LIG 1 6.052 3.266 0.475 0.00 0.00 +0.004 A ENDBRANCH 47 48 ENDBRANCH 34 47 ENDBRANCH 33 34 ENDBRANCH 32 33 BRANCH 32 54 ATOM 54 C LIG 1 2.314 1.358 3.074 0.00 0.00 +0.041 C BRANCH 54 55 ATOM 55 C LIG 1 1.892 2.813 3.322 0.00 0.00 +0.003 C BRANCH 55 57 ATOM 56 C LIG 1 2.327 5.271 2.985 0.00 0.00 +0.004 C ATOM 57 C LIG 1 2.729 3.858 2.591 0.00 0.00 -0.003 C ENDBRANCH 55 57 ENDBRANCH 54 55 ENDBRANCH 32 54 ENDBRANCH 1 32 TORSDOF 25