REMARK Name = BDB044094 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.964 0.929 1.387 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.913 0.903 0.007 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.253 0.260 -0.437 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.880 1.470 2.000 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -2.000 1.401 -0.834 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 -1.431 2.375 -1.887 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 -0.800 3.658 -1.306 0.00 0.00 -0.009 C ATOM 8 C LIG 1 -1.797 4.545 -0.551 0.00 0.00 +0.003 C ATOM 9 C LIG 1 -1.107 5.747 0.100 0.00 0.00 +0.000 C ATOM 10 C LIG 1 0.177 6.178 -0.607 0.00 0.00 +0.000 C ATOM 11 C LIG 1 0.106 5.934 -2.106 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -0.135 4.462 -2.442 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 -2.740 0.226 -1.528 0.00 0.00 +0.143 C BRANCH 13 14 ATOM 14 O LIG 1 -1.779 -0.579 -2.226 0.00 0.00 -0.389 OA ATOM 15 H LIG 1 -2.145 -0.750 -3.118 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 -3.488 -0.661 -0.531 0.00 0.00 +0.129 C BRANCH 16 17 ATOM 17 C LIG 1 -4.612 -1.422 -1.204 0.00 0.00 +0.216 C ATOM 18 N LIG 1 -5.290 -2.253 -0.338 0.00 0.00 -0.304 N ATOM 19 H LIG 1 -5.162 -2.099 0.659 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 -4.899 -1.306 -2.392 0.00 0.00 -0.276 OA BRANCH 18 21 ATOM 21 C LIG 1 -6.563 -2.867 -0.702 0.00 0.00 +0.159 C BRANCH 21 22 ATOM 22 C LIG 1 -7.638 -2.386 0.297 0.00 0.00 +0.234 C ATOM 23 N LIG 1 -8.940 -2.612 -0.096 0.00 0.00 -0.302 N ATOM 24 H LIG 1 -9.102 -3.360 -0.763 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 -7.348 -1.831 1.356 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 -10.047 -2.347 0.823 0.00 0.00 +0.163 C BRANCH 26 27 ATOM 27 C LIG 1 -10.325 -3.659 1.574 0.00 0.00 +0.231 C ATOM 28 O LIG 1 -10.159 -4.769 1.077 0.00 0.00 -0.274 OA ATOM 29 N LIG 1 -10.839 -3.528 2.834 0.00 0.00 -0.328 N ATOM 30 H LIG 1 -10.648 -2.693 3.375 0.00 0.00 +0.145 HD ATOM 31 H LIG 1 -10.910 -4.389 3.362 0.00 0.00 +0.145 HD ENDBRANCH 26 27 BRANCH 26 32 ATOM 32 C LIG 1 -11.324 -1.918 0.088 0.00 0.00 +0.067 C BRANCH 32 33 ATOM 33 C LIG 1 -11.296 -0.470 -0.349 0.00 0.00 -0.045 A ATOM 34 C LIG 1 -12.011 0.501 0.365 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -11.975 1.840 -0.028 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -11.216 2.224 -1.132 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -10.502 1.269 -1.849 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -10.545 -0.072 -1.464 0.00 0.00 +0.004 A ENDBRANCH 32 33 ENDBRANCH 26 32 ENDBRANCH 23 26 ENDBRANCH 21 22 BRANCH 21 39 ATOM 39 C LIG 1 -6.464 -4.393 -0.834 0.00 0.00 +0.034 C BRANCH 39 40 ATOM 40 C LIG 1 -5.674 -5.161 0.249 0.00 0.00 -0.015 C ATOM 41 C LIG 1 -6.253 -4.997 1.653 0.00 0.00 +0.007 C ATOM 42 C LIG 1 -5.633 -6.650 -0.117 0.00 0.00 +0.007 C ENDBRANCH 39 40 ENDBRANCH 21 39 ENDBRANCH 18 21 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 43 ATOM 43 C LIG 1 0.231 0.213 2.068 0.00 0.00 +0.161 C BRANCH 43 45 ATOM 44 C LIG 1 2.206 0.541 0.583 0.00 0.00 +0.234 C ATOM 45 N LIG 1 1.479 0.897 1.697 0.00 0.00 -0.302 N ATOM 46 H LIG 1 1.647 1.804 2.111 0.00 0.00 +0.150 HD ATOM 47 O LIG 1 1.882 -0.394 -0.151 0.00 0.00 -0.274 OA BRANCH 44 48 ATOM 48 C LIG 1 3.414 1.444 0.272 0.00 0.00 +0.163 C BRANCH 48 50 ATOM 49 C LIG 1 5.690 0.642 -0.331 0.00 0.00 +0.234 C ATOM 50 N LIG 1 4.330 0.672 -0.563 0.00 0.00 -0.302 N ATOM 51 H LIG 1 3.906 0.008 -1.205 0.00 0.00 +0.150 HD ATOM 52 O LIG 1 6.219 1.253 0.596 0.00 0.00 -0.274 OA BRANCH 49 55 ATOM 53 C LIG 1 8.294 -1.206 -0.058 0.00 0.00 +0.237 C ATOM 54 N LIG 1 7.890 -0.310 -1.020 0.00 0.00 -0.288 N ATOM 55 C LIG 1 6.479 -0.177 -1.376 0.00 0.00 +0.162 C ATOM 56 C LIG 1 6.515 0.555 -2.718 0.00 0.00 +0.033 C ATOM 57 C LIG 1 7.737 1.460 -2.584 0.00 0.00 +0.021 C ATOM 58 C LIG 1 8.718 0.614 -1.786 0.00 0.00 +0.109 C ATOM 59 O LIG 1 7.489 -1.976 0.480 0.00 0.00 -0.274 OA BRANCH 53 60 ATOM 60 C LIG 1 9.799 -1.301 0.269 0.00 0.00 +0.165 C BRANCH 60 63 ATOM 61 C LIG 1 11.167 -2.124 3.716 0.00 0.00 +0.109 C ATOM 62 C LIG 1 11.159 -1.573 2.315 0.00 0.00 +0.211 C ATOM 63 N LIG 1 9.956 -1.688 1.668 0.00 0.00 -0.304 N ATOM 64 H LIG 1 9.196 -2.205 2.096 0.00 0.00 +0.149 HD ATOM 65 O LIG 1 12.156 -1.079 1.796 0.00 0.00 -0.276 OA ENDBRANCH 60 63 BRANCH 60 66 ATOM 66 C LIG 1 10.486 -2.275 -0.707 0.00 0.00 +0.086 C BRANCH 66 67 ATOM 67 C LIG 1 10.263 -3.731 -0.428 0.00 0.00 +0.038 A ATOM 68 N LIG 1 9.029 -4.306 -0.228 0.00 0.00 -0.348 N ATOM 69 H LIG 1 8.138 -3.827 -0.179 0.00 0.00 +0.166 HD ATOM 70 C LIG 1 9.221 -5.638 0.004 0.00 0.00 +0.196 A ATOM 71 N LIG 1 10.494 -5.954 -0.038 0.00 0.00 -0.244 NA ATOM 72 C LIG 1 11.151 -4.781 -0.306 0.00 0.00 +0.133 A ENDBRANCH 66 67 ENDBRANCH 60 66 ENDBRANCH 53 60 ENDBRANCH 49 55 ENDBRANCH 48 50 BRANCH 48 73 ATOM 73 C LIG 1 2.897 2.700 -0.450 0.00 0.00 +0.067 C BRANCH 73 74 ATOM 74 C LIG 1 3.950 3.635 -1.001 0.00 0.00 -0.045 A ATOM 75 C LIG 1 4.931 4.200 -0.175 0.00 0.00 +0.004 A ATOM 76 C LIG 1 5.882 5.078 -0.701 0.00 0.00 +0.000 A ATOM 77 C LIG 1 5.859 5.408 -2.053 0.00 0.00 +0.000 A ATOM 78 C LIG 1 4.885 4.861 -2.884 0.00 0.00 +0.000 A ATOM 79 C LIG 1 3.938 3.980 -2.361 0.00 0.00 +0.004 A ENDBRANCH 73 74 ENDBRANCH 48 73 ENDBRANCH 44 48 ENDBRANCH 43 45 BRANCH 43 80 ATOM 80 C LIG 1 0.128 0.062 3.605 0.00 0.00 +0.012 C ATOM 81 C LIG 1 -1.048 -0.837 4.008 0.00 0.00 +0.009 C ATOM 82 C LIG 1 0.086 1.382 4.383 0.00 0.00 +0.009 C ENDBRANCH 43 80 ENDBRANCH 1 43 TORSDOF 27