REMARK Name = BDB044290 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.051 0.712 1.765 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -3.425 1.122 1.506 0.00 0.00 -0.301 N ATOM 3 H LIG 1 -3.999 0.472 0.970 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -3.696 2.452 1.238 0.00 0.00 +0.243 C ATOM 5 O LIG 1 -2.901 3.357 1.479 0.00 0.00 -0.273 OA BRANCH 4 6 ATOM 6 C LIG 1 -5.056 2.677 0.559 0.00 0.00 +0.208 C BRANCH 6 7 ATOM 7 C LIG 1 -6.202 2.545 1.567 0.00 0.00 +0.076 C BRANCH 7 8 ATOM 8 C LIG 1 -6.385 3.755 2.449 0.00 0.00 -0.044 A ATOM 9 C LIG 1 -7.267 4.774 2.070 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -7.443 5.896 2.878 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -6.737 6.013 4.075 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -5.852 5.006 4.457 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -5.676 3.881 3.652 0.00 0.00 +0.004 A ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 O LIG 1 -5.245 1.655 -0.443 0.00 0.00 -0.365 OA BRANCH 14 15 ATOM 15 C LIG 1 -4.457 1.851 -1.618 0.00 0.00 +0.183 C BRANCH 15 16 ATOM 16 C LIG 1 -4.519 0.580 -2.502 0.00 0.00 +0.102 C ATOM 17 N LIG 1 -5.773 0.516 -3.268 0.00 0.00 -0.295 N ATOM 18 C LIG 1 -7.024 0.146 -2.829 0.00 0.00 +0.237 C ATOM 19 O LIG 1 -8.021 0.363 -3.530 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 -5.599 1.056 -4.608 0.00 0.00 +0.108 C ATOM 21 C LIG 1 -4.134 1.460 -4.695 0.00 0.00 +0.021 C ATOM 22 C LIG 1 -3.467 0.620 -3.610 0.00 0.00 +0.026 C BRANCH 18 23 ATOM 23 C LIG 1 -7.166 -0.648 -1.516 0.00 0.00 +0.168 C BRANCH 23 24 ATOM 24 N LIG 1 -8.430 -0.227 -0.924 0.00 0.00 -0.269 N ATOM 25 H LIG 1 -9.229 -0.090 -1.533 0.00 0.00 +0.153 HD ATOM 26 C LIG 1 -8.639 -0.170 0.416 0.00 0.00 +0.401 C ATOM 27 O LIG 1 -7.776 -0.333 1.267 0.00 0.00 -0.226 OA BRANCH 26 28 ATOM 28 O LIG 1 -9.941 0.107 0.634 0.00 0.00 -0.445 OA BRANCH 28 29 ATOM 29 C LIG 1 -10.466 0.192 1.983 0.00 0.00 +0.107 C ATOM 30 C LIG 1 -9.840 1.372 2.740 0.00 0.00 +0.055 C ATOM 31 C LIG 1 -10.301 -1.133 2.740 0.00 0.00 +0.055 C ATOM 32 C LIG 1 -11.969 0.466 1.802 0.00 0.00 +0.055 C ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 23 24 BRANCH 23 33 ATOM 33 C LIG 1 -7.143 -2.149 -1.880 0.00 0.00 +0.086 C BRANCH 33 34 ATOM 34 C LIG 1 -7.678 -3.047 -0.813 0.00 0.00 +0.038 A ATOM 35 N LIG 1 -6.963 -3.452 0.283 0.00 0.00 -0.348 N ATOM 36 H LIG 1 -5.999 -3.227 0.514 0.00 0.00 +0.166 HD ATOM 37 C LIG 1 -7.792 -4.213 1.054 0.00 0.00 +0.196 A ATOM 38 N LIG 1 -8.982 -4.335 0.517 0.00 0.00 -0.244 NA ATOM 39 C LIG 1 -8.923 -3.615 -0.646 0.00 0.00 +0.133 A ENDBRANCH 33 34 ENDBRANCH 23 33 ENDBRANCH 18 23 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 6 14 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 42 ATOM 40 N LIG 1 0.006 1.091 0.469 0.00 0.00 -0.314 N ATOM 41 H LIG 1 0.317 1.633 1.267 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 -1.299 0.651 0.420 0.00 0.00 +0.234 C ATOM 43 O LIG 1 -1.804 0.193 -0.606 0.00 0.00 -0.274 OA BRANCH 40 44 ATOM 44 C LIG 1 0.853 1.057 -0.707 0.00 0.00 +0.107 C BRANCH 44 45 ATOM 45 C LIG 1 1.490 -0.331 -0.916 0.00 0.00 +0.005 C ATOM 46 C LIG 1 2.116 -0.400 -2.312 0.00 0.00 +0.009 C BRANCH 45 47 ATOM 47 C LIG 1 2.537 -0.604 0.195 0.00 0.00 +0.025 C BRANCH 47 48 ATOM 48 C LIG 1 3.167 -2.011 0.173 0.00 0.00 +0.080 C BRANCH 48 49 ATOM 49 N LIG 1 2.087 -3.011 0.343 0.00 0.00 -0.325 NA ATOM 50 H LIG 1 1.852 -2.993 1.342 0.00 0.00 +0.119 HD ATOM 51 H LIG 1 2.485 -3.940 0.200 0.00 0.00 +0.119 HD ENDBRANCH 48 49 BRANCH 48 52 ATOM 52 C LIG 1 4.232 -2.217 1.299 0.00 0.00 +0.140 C BRANCH 52 53 ATOM 53 O LIG 1 3.554 -2.246 2.570 0.00 0.00 -0.390 OA ATOM 54 H LIG 1 4.206 -2.528 3.238 0.00 0.00 +0.210 HD ENDBRANCH 52 53 BRANCH 52 55 ATOM 55 C LIG 1 5.323 -1.147 1.365 0.00 0.00 +0.128 C BRANCH 55 58 ATOM 56 N LIG 1 6.740 0.157 -0.083 0.00 0.00 -0.304 N ATOM 57 H LIG 1 6.878 0.706 0.762 0.00 0.00 +0.149 HD ATOM 58 C LIG 1 6.140 -1.071 0.099 0.00 0.00 +0.216 C ATOM 59 O LIG 1 6.269 -2.015 -0.672 0.00 0.00 -0.276 OA BRANCH 56 60 ATOM 60 C LIG 1 7.809 0.318 -1.073 0.00 0.00 +0.162 C BRANCH 60 61 ATOM 61 C LIG 1 9.130 0.112 -0.304 0.00 0.00 +0.234 C ATOM 62 N LIG 1 10.149 -0.439 -1.036 0.00 0.00 -0.301 N ATOM 63 H LIG 1 10.034 -0.600 -2.031 0.00 0.00 +0.150 HD ATOM 64 O LIG 1 9.250 0.443 0.876 0.00 0.00 -0.274 OA BRANCH 62 65 ATOM 65 C LIG 1 11.464 -0.733 -0.460 0.00 0.00 +0.186 C BRANCH 65 66 ATOM 66 C LIG 1 12.520 -0.115 -1.375 0.00 0.00 +0.328 C ATOM 67 O LIG 1 12.354 0.100 -2.571 0.00 0.00 -0.249 OA BRANCH 66 68 ATOM 68 O LIG 1 13.669 0.129 -0.685 0.00 0.00 -0.467 OA ATOM 69 C LIG 1 14.705 0.727 -1.468 0.00 0.00 +0.280 C ENDBRANCH 66 68 ENDBRANCH 65 66 BRANCH 65 70 ATOM 70 C LIG 1 11.715 -2.244 -0.368 0.00 0.00 +0.069 C BRANCH 70 71 ATOM 71 C LIG 1 10.857 -2.931 0.670 0.00 0.00 -0.045 A ATOM 72 C LIG 1 9.600 -3.449 0.331 0.00 0.00 +0.004 A ATOM 73 C LIG 1 8.802 -4.066 1.298 0.00 0.00 +0.000 A ATOM 74 C LIG 1 9.255 -4.178 2.610 0.00 0.00 +0.000 A ATOM 75 C LIG 1 10.505 -3.668 2.958 0.00 0.00 +0.000 A ATOM 76 C LIG 1 11.299 -3.042 1.996 0.00 0.00 +0.004 A ENDBRANCH 70 71 ENDBRANCH 65 70 ENDBRANCH 62 65 ENDBRANCH 60 61 BRANCH 60 77 ATOM 77 C LIG 1 7.715 1.686 -1.793 0.00 0.00 +0.015 C ATOM 78 C LIG 1 7.977 2.872 -0.856 0.00 0.00 +0.010 C BRANCH 77 80 ATOM 79 C LIG 1 8.406 2.927 -3.934 0.00 0.00 +0.004 C ATOM 80 C LIG 1 8.642 1.728 -3.026 0.00 0.00 +0.002 C ENDBRANCH 77 80 ENDBRANCH 60 77 ENDBRANCH 56 60 ENDBRANCH 55 58 ENDBRANCH 52 55 ENDBRANCH 48 52 ENDBRANCH 47 48 ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 40 44 ENDBRANCH 1 42 BRANCH 1 81 ATOM 81 C LIG 1 -1.947 -0.651 2.475 0.00 0.00 +0.086 C BRANCH 81 82 ATOM 82 C LIG 1 -2.709 -1.748 1.799 0.00 0.00 +0.038 A ATOM 83 N LIG 1 -2.226 -2.457 0.724 0.00 0.00 -0.348 N ATOM 84 H LIG 1 -1.329 -2.333 0.261 0.00 0.00 +0.166 HD ATOM 85 C LIG 1 -3.200 -3.335 0.341 0.00 0.00 +0.196 A ATOM 86 N LIG 1 -4.268 -3.236 1.104 0.00 0.00 -0.244 NA ATOM 87 C LIG 1 -3.967 -2.266 2.028 0.00 0.00 +0.133 A ENDBRANCH 81 82 ENDBRANCH 1 81 TORSDOF 34