REMARK Name = BDB044728 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.122 -0.986 -0.681 0.00 0.00 +0.230 C ATOM 2 N LIG 1 0.768 -1.525 -1.588 0.00 0.00 -0.309 N ATOM 3 H LIG 1 0.620 -1.357 -2.576 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.136 -1.327 0.498 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -1.083 0.062 -1.299 0.00 0.00 +0.141 C BRANCH 5 6 ATOM 6 N LIG 1 -2.290 0.179 -0.473 0.00 0.00 -0.295 NA ATOM 7 H LIG 1 -2.557 -0.746 -0.116 0.00 0.00 +0.123 HD BRANCH 6 8 ATOM 8 C LIG 1 -3.474 0.785 -1.117 0.00 0.00 +0.145 C BRANCH 8 9 ATOM 9 C LIG 1 -4.668 0.696 -0.120 0.00 0.00 +0.233 C ATOM 10 N LIG 1 -5.640 1.694 -0.159 0.00 0.00 -0.300 N ATOM 11 C LIG 1 -6.857 1.529 0.628 0.00 0.00 +0.110 C ATOM 12 C LIG 1 -7.131 2.729 1.529 0.00 0.00 +0.050 C ATOM 13 C LIG 1 -6.891 4.078 0.838 0.00 0.00 +0.124 C ATOM 14 C LIG 1 -6.658 3.908 -0.664 0.00 0.00 +0.050 C ATOM 15 C LIG 1 -5.509 2.940 -0.912 0.00 0.00 +0.110 C ATOM 16 O LIG 1 -4.764 -0.261 0.654 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 O LIG 1 -8.014 4.950 0.997 0.00 0.00 -0.351 OA BRANCH 17 18 ATOM 18 C LIG 1 -8.006 5.671 2.229 0.00 0.00 +0.322 C BRANCH 18 19 ATOM 19 O LIG 1 -8.172 4.814 3.347 0.00 0.00 -0.357 OA ATOM 20 C LIG 1 -8.265 5.546 4.560 0.00 0.00 +0.196 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 8 9 BRANCH 8 21 ATOM 21 C LIG 1 -3.920 0.246 -2.505 0.00 0.00 +0.063 C BRANCH 21 22 ATOM 22 C LIG 1 -3.839 -1.244 -2.781 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -3.136 -1.702 -3.909 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -3.061 -3.065 -4.203 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -3.695 -3.989 -3.378 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -4.417 -3.550 -2.273 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -4.492 -2.185 -1.978 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 8 21 ENDBRANCH 6 8 ENDBRANCH 5 6 BRANCH 5 28 ATOM 28 C LIG 1 -0.382 1.399 -1.597 0.00 0.00 +0.028 C BRANCH 28 29 ATOM 29 C LIG 1 -0.113 2.336 -0.410 0.00 0.00 +0.002 C BRANCH 29 31 ATOM 30 C LIG 1 1.398 2.930 1.516 0.00 0.00 +0.004 C ATOM 31 C LIG 1 0.971 1.841 0.544 0.00 0.00 -0.003 C ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 5 28 ENDBRANCH 1 5 BRANCH 2 32 ATOM 32 C LIG 1 1.605 -2.680 -1.256 0.00 0.00 +0.102 C BRANCH 32 33 ATOM 33 C LIG 1 2.879 -2.640 -2.134 0.00 0.00 +0.135 C BRANCH 33 34 ATOM 34 O LIG 1 2.531 -2.702 -3.527 0.00 0.00 -0.390 OA ATOM 35 H LIG 1 1.983 -3.493 -3.671 0.00 0.00 +0.210 HD ENDBRANCH 33 34 BRANCH 33 36 ATOM 36 C LIG 1 3.715 -1.357 -1.951 0.00 0.00 +0.046 C BRANCH 36 37 ATOM 37 C LIG 1 4.171 -1.036 -0.509 0.00 0.00 +0.080 C BRANCH 37 38 ATOM 38 C LIG 1 4.875 0.327 -0.507 0.00 0.00 +0.216 C ATOM 39 N LIG 1 4.785 1.007 0.694 0.00 0.00 -0.315 N ATOM 40 H LIG 1 4.134 0.661 1.390 0.00 0.00 +0.149 HD ATOM 41 O LIG 1 5.505 0.756 -1.466 0.00 0.00 -0.276 OA BRANCH 39 42 ATOM 42 C LIG 1 5.272 2.364 0.840 0.00 0.00 +0.105 C BRANCH 42 43 ATOM 43 C LIG 1 5.796 2.607 2.251 0.00 0.00 +0.034 C BRANCH 43 44 ATOM 44 C LIG 1 6.280 4.044 2.478 0.00 0.00 +0.082 C BRANCH 44 45 ATOM 45 N LIG 1 5.257 5.091 2.394 0.00 0.00 -0.314 NA ATOM 46 H LIG 1 4.819 5.076 1.472 0.00 0.00 +0.122 HD BRANCH 45 47 ATOM 47 C LIG 1 4.208 5.011 3.421 0.00 0.00 +0.108 C BRANCH 47 48 ATOM 48 C LIG 1 4.730 5.312 4.832 0.00 0.00 +0.171 C BRANCH 48 49 ATOM 49 O LIG 1 5.475 6.528 4.818 0.00 0.00 -0.394 OA ATOM 50 H LIG 1 5.875 6.557 3.924 0.00 0.00 +0.209 HD ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 37 38 BRANCH 37 51 ATOM 51 C LIG 1 5.046 -2.156 0.127 0.00 0.00 -0.005 C ATOM 52 C LIG 1 5.295 -1.942 1.624 0.00 0.00 +0.008 C ATOM 53 C LIG 1 6.384 -2.365 -0.590 0.00 0.00 +0.008 C ENDBRANCH 37 51 ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 32 33 BRANCH 32 54 ATOM 54 C LIG 1 0.745 -3.962 -1.392 0.00 0.00 +0.028 C BRANCH 54 55 ATOM 55 C LIG 1 1.459 -5.278 -1.008 0.00 0.00 -0.009 C ATOM 56 C LIG 1 0.481 -6.230 -0.298 0.00 0.00 +0.003 C ATOM 57 C LIG 1 1.169 -7.502 0.203 0.00 0.00 +0.000 C ATOM 58 C LIG 1 2.359 -7.931 -0.655 0.00 0.00 +0.000 C ATOM 59 C LIG 1 2.177 -7.503 -2.103 0.00 0.00 +0.000 C ATOM 60 C LIG 1 2.090 -5.979 -2.233 0.00 0.00 +0.003 C ENDBRANCH 54 55 ENDBRANCH 32 54 ENDBRANCH 2 32 TORSDOF 28