REMARK Name = BDB043773 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.058 1.660 -1.256 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.076 1.681 -0.168 0.00 0.00 -0.310 N ATOM 3 H LIG 1 -0.316 2.196 0.671 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.002 0.824 -0.131 0.00 0.00 +0.221 C ATOM 5 O LIG 1 1.218 0.013 -1.032 0.00 0.00 -0.275 OA BRANCH 4 6 ATOM 6 C LIG 1 1.855 0.917 1.118 0.00 0.00 +0.172 C BRANCH 6 7 ATOM 7 C LIG 1 3.285 1.054 0.749 0.00 0.00 +0.147 A ATOM 8 N LIG 1 4.077 0.035 0.274 0.00 0.00 -0.282 N ATOM 9 C LIG 1 5.311 0.594 0.102 0.00 0.00 +0.183 A ATOM 10 C LIG 1 6.386 -0.228 -0.377 0.00 0.00 +0.086 A ATOM 11 N LIG 1 6.189 -1.494 -0.650 0.00 0.00 -0.246 NA ATOM 12 C LIG 1 4.912 -2.027 -0.487 0.00 0.00 +0.089 A ATOM 13 N LIG 1 5.301 1.861 0.440 0.00 0.00 -0.128 NA ATOM 14 C LIG 1 3.873 -1.301 -0.018 0.00 0.00 +0.122 A ATOM 15 N LIG 1 4.016 2.152 0.851 0.00 0.00 -0.133 NA BRANCH 12 16 ATOM 16 C LIG 1 4.723 -3.456 -0.824 0.00 0.00 +0.020 A ATOM 17 C LIG 1 5.739 -4.381 -0.584 0.00 0.00 +0.120 A ATOM 18 N LIG 1 5.658 -5.710 -0.856 0.00 0.00 -0.263 NA ATOM 19 C LIG 1 4.510 -6.142 -1.417 0.00 0.00 +0.111 A ATOM 20 C LIG 1 3.444 -5.311 -1.718 0.00 0.00 +0.020 A ATOM 21 C LIG 1 3.557 -3.953 -1.420 0.00 0.00 +0.013 A ENDBRANCH 12 16 BRANCH 10 22 ATOM 22 C LIG 1 7.766 0.369 -0.539 0.00 0.00 +0.059 C BRANCH 22 23 ATOM 23 C LIG 1 8.526 0.428 0.786 0.00 0.00 +0.003 C ATOM 24 C LIG 1 8.923 -0.947 1.302 0.00 0.00 +0.004 C ENDBRANCH 22 23 ENDBRANCH 10 22 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 25 ATOM 25 C LIG 1 -2.044 0.453 -1.118 0.00 0.00 +0.135 C BRANCH 25 26 ATOM 26 O LIG 1 -1.373 -0.804 -1.268 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 -0.429 -0.630 -1.469 0.00 0.00 +0.210 HD ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 -2.798 0.435 0.219 0.00 0.00 +0.046 C BRANCH 28 29 ATOM 29 C LIG 1 -3.773 -0.755 0.392 0.00 0.00 +0.080 C BRANCH 29 32 ATOM 30 N LIG 1 -4.431 -2.001 2.390 0.00 0.00 -0.315 N ATOM 31 H LIG 1 -4.371 -2.804 1.777 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 -4.272 -0.746 1.840 0.00 0.00 +0.216 C ATOM 33 O LIG 1 -4.510 0.289 2.455 0.00 0.00 -0.276 OA BRANCH 30 34 ATOM 34 C LIG 1 -4.989 -2.170 3.716 0.00 0.00 +0.104 C BRANCH 34 35 ATOM 35 C LIG 1 -4.745 -3.567 4.289 0.00 0.00 +0.018 C BRANCH 35 37 ATOM 36 C LIG 1 -5.832 -4.955 2.422 0.00 0.00 +0.004 C ATOM 37 C LIG 1 -5.798 -4.611 3.901 0.00 0.00 -0.002 C ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 30 34 ENDBRANCH 29 32 BRANCH 29 38 ATOM 38 C LIG 1 -4.939 -0.774 -0.636 0.00 0.00 -0.005 C ATOM 39 C LIG 1 -5.814 0.482 -0.602 0.00 0.00 +0.008 C ATOM 40 C LIG 1 -5.823 -2.018 -0.500 0.00 0.00 +0.008 C ENDBRANCH 29 38 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 BRANCH 1 41 ATOM 41 C LIG 1 -1.819 3.000 -1.346 0.00 0.00 +0.028 C BRANCH 41 42 ATOM 42 C LIG 1 -1.007 4.153 -1.978 0.00 0.00 -0.009 C ATOM 43 C LIG 1 -1.925 5.345 -2.286 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -1.197 6.444 -3.064 0.00 0.00 +0.000 C ATOM 45 C LIG 1 0.297 6.528 -2.751 0.00 0.00 +0.000 C ATOM 46 C LIG 1 0.601 6.061 -1.337 0.00 0.00 +0.000 C ATOM 47 C LIG 1 0.180 4.606 -1.106 0.00 0.00 +0.003 C ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 17