REMARK Name = BDB044731 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.428 -1.186 -0.258 0.00 0.00 +0.230 C ATOM 2 N LIG 1 -0.574 -0.349 -0.719 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -0.339 0.287 -1.473 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.424 -1.662 0.872 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.641 0.123 0.172 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 -1.091 1.222 1.115 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 -2.032 1.610 2.276 0.00 0.00 -0.009 C ATOM 8 C LIG 1 -2.277 0.467 3.272 0.00 0.00 +0.003 C ATOM 9 C LIG 1 -3.319 0.848 4.332 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -3.406 2.353 4.593 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -2.054 3.033 4.425 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -1.468 2.837 3.022 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 -2.848 0.633 -0.669 0.00 0.00 +0.135 C BRANCH 13 14 ATOM 14 O LIG 1 -2.384 1.110 -1.951 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 -2.209 0.322 -2.495 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 -3.901 -0.469 -0.896 0.00 0.00 +0.046 C BRANCH 16 17 ATOM 17 C LIG 1 -5.230 0.111 -1.440 0.00 0.00 +0.080 C BRANCH 17 18 ATOM 18 C LIG 1 -5.895 1.003 -0.383 0.00 0.00 +0.216 C ATOM 19 N LIG 1 -6.847 1.855 -0.896 0.00 0.00 -0.315 N ATOM 20 H LIG 1 -7.075 1.831 -1.887 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -5.604 0.955 0.809 0.00 0.00 -0.276 OA BRANCH 19 22 ATOM 22 C LIG 1 -7.654 2.735 -0.072 0.00 0.00 +0.105 C BRANCH 22 23 ATOM 23 C LIG 1 -9.130 2.627 -0.450 0.00 0.00 +0.033 C BRANCH 23 24 ATOM 24 C LIG 1 -9.512 3.370 -1.736 0.00 0.00 +0.079 C BRANCH 24 25 ATOM 25 N LIG 1 -8.702 2.994 -2.895 0.00 0.00 -0.330 NA ATOM 26 H LIG 1 -9.236 3.208 -3.739 0.00 0.00 +0.118 HD ATOM 27 H LIG 1 -7.896 3.619 -2.942 0.00 0.00 +0.118 HD ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 18 BRANCH 17 28 ATOM 28 C LIG 1 -6.241 -0.970 -1.919 0.00 0.00 -0.005 C ATOM 29 C LIG 1 -5.831 -1.565 -3.271 0.00 0.00 +0.008 C ATOM 30 C LIG 1 -6.466 -2.092 -0.898 0.00 0.00 +0.008 C ENDBRANCH 17 28 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 31 ATOM 31 C LIG 1 1.563 -1.430 -1.290 0.00 0.00 +0.141 C BRANCH 31 32 ATOM 32 N LIG 1 2.757 -1.904 -0.589 0.00 0.00 -0.295 NA ATOM 33 H LIG 1 2.832 -1.497 0.344 0.00 0.00 +0.123 HD BRANCH 32 34 ATOM 34 C LIG 1 4.039 -1.905 -1.322 0.00 0.00 +0.145 C BRANCH 34 35 ATOM 35 C LIG 1 5.200 -2.086 -0.302 0.00 0.00 +0.233 C ATOM 36 N LIG 1 5.422 -1.126 0.702 0.00 0.00 -0.300 N ATOM 37 C LIG 1 6.621 -1.333 1.516 0.00 0.00 +0.110 C ATOM 38 C LIG 1 6.534 -0.683 2.892 0.00 0.00 +0.050 C ATOM 39 C LIG 1 6.150 0.791 2.779 0.00 0.00 +0.124 C ATOM 40 C LIG 1 4.828 0.896 2.028 0.00 0.00 +0.050 C ATOM 41 C LIG 1 4.925 0.247 0.652 0.00 0.00 +0.110 C ATOM 42 O LIG 1 5.909 -3.098 -0.385 0.00 0.00 -0.274 OA BRANCH 39 43 ATOM 43 O LIG 1 5.962 1.393 4.060 0.00 0.00 -0.351 OA BRANCH 43 44 ATOM 44 C LIG 1 7.178 1.623 4.763 0.00 0.00 +0.322 C BRANCH 44 45 ATOM 45 O LIG 1 6.970 2.443 5.912 0.00 0.00 -0.357 OA ATOM 46 C LIG 1 6.558 3.755 5.555 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 4.298 -0.776 -2.352 0.00 0.00 +0.063 C BRANCH 47 48 ATOM 48 C LIG 1 5.676 -0.751 -2.974 0.00 0.00 -0.045 A ATOM 49 C LIG 1 6.404 0.449 -3.026 0.00 0.00 +0.004 A ATOM 50 C LIG 1 7.674 0.489 -3.604 0.00 0.00 +0.000 A ATOM 51 C LIG 1 8.226 -0.667 -4.154 0.00 0.00 +0.000 A ATOM 52 C LIG 1 7.509 -1.861 -4.122 0.00 0.00 +0.000 A ATOM 53 C LIG 1 6.241 -1.902 -3.542 0.00 0.00 +0.004 A ENDBRANCH 47 48 ENDBRANCH 34 47 ENDBRANCH 32 34 ENDBRANCH 31 32 BRANCH 31 54 ATOM 54 C LIG 1 1.083 -2.383 -2.399 0.00 0.00 +0.028 C BRANCH 54 55 ATOM 55 C LIG 1 0.838 -3.825 -1.928 0.00 0.00 +0.002 C BRANCH 55 57 ATOM 56 C LIG 1 0.136 -6.142 -2.635 0.00 0.00 +0.004 C ATOM 57 C LIG 1 0.395 -4.713 -3.091 0.00 0.00 -0.003 C ENDBRANCH 55 57 ENDBRANCH 54 55 ENDBRANCH 31 54 ENDBRANCH 1 31 TORSDOF 25