REMARK Name = BDB064921 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.871 1.148 -0.065 0.00 0.00 +0.088 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.337 0.799 1.260 0.00 0.00 -0.302 NA ATOM 3 C LIG 1 0.016 -0.633 1.298 0.00 0.00 +0.087 C ATOM 4 C LIG 1 0.978 -0.961 2.437 0.00 0.00 +0.047 C ATOM 5 C LIG 1 2.312 -0.243 2.226 0.00 0.00 +0.121 C ATOM 6 C LIG 1 2.142 1.082 1.476 0.00 0.00 +0.047 C ATOM 7 C LIG 1 0.756 1.681 1.696 0.00 0.00 +0.087 C BRANCH 5 8 ATOM 8 O LIG 1 3.152 -1.113 1.452 0.00 0.00 -0.373 OA BRANCH 8 9 ATOM 9 C LIG 1 4.571 -1.046 1.714 0.00 0.00 +0.126 C ATOM 10 C LIG 1 5.336 0.143 1.094 0.00 0.00 +0.076 C ATOM 11 C LIG 1 6.492 -0.836 0.774 0.00 0.00 +0.180 C ATOM 12 C LIG 1 5.441 -1.970 0.828 0.00 0.00 +0.076 C BRANCH 11 13 ATOM 13 O LIG 1 7.551 -0.962 1.751 0.00 0.00 -0.473 OA BRANCH 13 14 ATOM 14 C LIG 1 8.337 0.149 1.901 0.00 0.00 +0.217 A ATOM 15 N LIG 1 8.229 0.767 3.086 0.00 0.00 -0.221 NA ATOM 16 C LIG 1 9.013 1.844 3.256 0.00 0.00 +0.116 A ATOM 17 C LIG 1 9.906 2.311 2.300 0.00 0.00 +0.043 A ATOM 18 C LIG 1 10.047 1.639 1.082 0.00 0.00 +0.037 A ATOM 19 C LIG 1 9.212 0.533 0.893 0.00 0.00 +0.090 A BRANCH 18 20 ATOM 20 N LIG 1 10.916 2.086 0.106 0.00 0.00 -0.321 N ATOM 21 C LIG 1 11.277 1.293 -1.092 0.00 0.00 +0.091 C ATOM 22 C LIG 1 12.293 0.172 -0.699 0.00 0.00 +0.127 C ATOM 23 N LIG 1 13.499 0.753 -0.053 0.00 0.00 -0.324 N ATOM 24 C LIG 1 13.237 1.806 0.953 0.00 0.00 +0.127 C ATOM 25 C LIG 1 11.965 2.365 -1.963 0.00 0.00 +0.026 C ATOM 26 C LIG 1 12.568 3.360 -0.958 0.00 0.00 +0.026 C ATOM 27 C LIG 1 12.168 2.816 0.425 0.00 0.00 +0.091 C BRANCH 23 28 ATOM 28 C LIG 1 14.558 -0.147 0.109 0.00 0.00 +0.074 A ATOM 29 C LIG 1 14.849 -0.902 1.259 0.00 0.00 +0.160 A ATOM 30 N LIG 1 15.897 -1.749 1.284 0.00 0.00 -0.132 NA ATOM 31 N LIG 1 16.694 -1.925 0.175 0.00 0.00 -0.147 NA ATOM 32 C LIG 1 16.446 -1.249 -0.965 0.00 0.00 +0.099 A ATOM 33 C LIG 1 15.383 -0.354 -1.010 0.00 0.00 +0.057 A BRANCH 32 34 ATOM 34 C LIG 1 17.364 -1.512 -2.092 0.00 0.00 +0.044 A ATOM 35 C LIG 1 18.676 -1.998 -1.901 0.00 0.00 +0.126 A ATOM 36 C LIG 1 19.548 -2.217 -2.973 0.00 0.00 +0.046 A ATOM 37 C LIG 1 19.131 -1.974 -4.275 0.00 0.00 +0.004 A ATOM 38 C LIG 1 17.839 -1.509 -4.506 0.00 0.00 +0.001 A ATOM 39 C LIG 1 16.970 -1.282 -3.430 0.00 0.00 +0.014 A BRANCH 35 40 ATOM 40 O LIG 1 19.201 -2.288 -0.662 0.00 0.00 -0.506 OA ATOM 41 H LIG 1 18.476 -2.248 0.000 0.00 0.00 +0.292 HD ENDBRANCH 35 40 ENDBRANCH 32 34 BRANCH 29 42 ATOM 42 N LIG 1 14.078 -0.806 2.432 0.00 0.00 -0.340 N ATOM 43 H LIG 1 13.097 -0.913 2.178 0.00 0.00 +0.144 HD ATOM 44 H LIG 1 14.205 0.112 2.837 0.00 0.00 +0.144 HD ENDBRANCH 29 42 ENDBRANCH 23 28 ENDBRANCH 18 20 ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 48 ATOM 45 N LIG 1 -4.455 1.451 -0.872 0.00 0.00 -0.313 N ATOM 46 C LIG 1 -3.392 1.633 -1.877 0.00 0.00 +0.107 C ATOM 47 C LIG 1 -2.367 2.680 -1.435 0.00 0.00 +0.024 C ATOM 48 C LIG 1 -1.789 2.394 -0.043 0.00 0.00 +0.006 C ATOM 49 C LIG 1 -2.965 2.270 0.929 0.00 0.00 +0.024 C ATOM 50 C LIG 1 -3.967 1.202 0.498 0.00 0.00 +0.107 C BRANCH 45 54 ATOM 51 C LIG 1 -7.452 -0.413 -1.249 0.00 0.00 +0.151 A ATOM 52 O LIG 1 -6.836 -0.599 -2.450 0.00 0.00 -0.357 OA ATOM 53 N LIG 1 -5.668 0.130 -2.493 0.00 0.00 -0.063 NA ATOM 54 C LIG 1 -5.529 0.702 -1.287 0.00 0.00 +0.164 A ATOM 55 C LIG 1 -6.675 0.429 -0.487 0.00 0.00 +0.092 A BRANCH 51 56 ATOM 56 C LIG 1 -8.745 -1.147 -1.003 0.00 0.00 +0.146 C BRANCH 56 59 ATOM 57 C LIG 1 -10.811 -3.484 -0.244 0.00 0.00 +0.164 C ATOM 58 N LIG 1 -9.362 -3.436 0.011 0.00 0.00 -0.287 N ATOM 59 C LIG 1 -8.387 -2.568 -0.458 0.00 0.00 +0.227 C ATOM 60 O LIG 1 -7.202 -2.904 -0.305 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 -8.922 -4.691 0.616 0.00 0.00 +0.140 C ATOM 62 C LIG 1 -10.199 -5.437 0.995 0.00 0.00 +0.134 C ATOM 63 C LIG 1 -11.178 -4.965 -0.071 0.00 0.00 +0.065 C BRANCH 57 66 ATOM 64 N LIG 1 -10.964 -1.742 1.502 0.00 0.00 -0.307 N ATOM 65 H LIG 1 -10.008 -2.013 1.707 0.00 0.00 +0.149 HD ATOM 66 C LIG 1 -11.670 -2.618 0.701 0.00 0.00 +0.234 C ATOM 67 O LIG 1 -12.895 -2.696 0.695 0.00 0.00 -0.274 OA BRANCH 64 68 ATOM 68 C LIG 1 -11.645 -0.878 2.461 0.00 0.00 +0.100 C ATOM 69 C LIG 1 -10.631 -0.201 3.381 0.00 0.00 +0.033 C BRANCH 68 73 ATOM 70 C LIG 1 -14.185 1.995 0.400 0.00 0.00 -0.010 A ATOM 71 C LIG 1 -12.819 1.918 0.099 0.00 0.00 +0.009 A ATOM 72 C LIG 1 -11.988 1.014 0.777 0.00 0.00 +0.006 A ATOM 73 C LIG 1 -12.508 0.159 1.762 0.00 0.00 -0.027 A ATOM 74 C LIG 1 -13.872 0.264 2.080 0.00 0.00 +0.006 A ATOM 75 C LIG 1 -14.701 1.172 1.411 0.00 0.00 +0.009 A BRANCH 70 78 ATOM 76 C LIG 1 -16.817 1.236 -1.315 0.00 0.00 +0.067 C ATOM 77 C LIG 1 -16.220 2.583 -1.084 0.00 0.00 +0.053 A ATOM 78 C LIG 1 -15.075 2.880 -0.354 0.00 0.00 +0.042 A ATOM 79 S LIG 1 -14.774 4.575 -0.420 0.00 0.00 -0.075 S ATOM 80 C LIG 1 -16.168 4.771 -1.395 0.00 0.00 +0.156 A ATOM 81 N LIG 1 -16.847 3.681 -1.662 0.00 0.00 -0.252 NA ENDBRANCH 70 78 ENDBRANCH 68 73 ENDBRANCH 64 68 ENDBRANCH 57 66 BRANCH 62 82 ATOM 82 O LIG 1 -10.050 -6.846 0.972 0.00 0.00 -0.390 OA ATOM 83 H LIG 1 -9.790 -7.119 0.079 0.00 0.00 +0.210 HD ENDBRANCH 62 82 ENDBRANCH 56 59 BRANCH 56 84 ATOM 84 C LIG 1 -9.738 -1.037 -2.184 0.00 0.00 +0.002 C ATOM 85 C LIG 1 -9.424 -1.972 -3.356 0.00 0.00 +0.008 C ATOM 86 C LIG 1 -9.918 0.407 -2.692 0.00 0.00 +0.008 C ENDBRANCH 56 84 ENDBRANCH 51 56 ENDBRANCH 45 54 ENDBRANCH 1 48 TORSDOF 20