REMARK Name = BDB044299 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.742 1.040 0.376 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -2.201 1.206 0.333 0.00 0.00 -0.301 N ATOM 3 H LIG 1 -2.513 2.150 0.561 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -3.128 0.265 -0.048 0.00 0.00 +0.243 C ATOM 5 O LIG 1 -2.819 -0.843 -0.481 0.00 0.00 -0.273 OA BRANCH 4 6 ATOM 6 C LIG 1 -4.590 0.763 0.110 0.00 0.00 +0.208 C BRANCH 6 7 ATOM 7 C LIG 1 -5.006 0.492 1.571 0.00 0.00 +0.076 C BRANCH 7 8 ATOM 8 C LIG 1 -5.988 1.509 2.115 0.00 0.00 -0.044 A ATOM 9 C LIG 1 -7.268 1.107 2.516 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -8.184 2.037 3.007 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -7.824 3.377 3.125 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -6.546 3.788 2.752 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -5.631 2.858 2.255 0.00 0.00 +0.004 A ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 O LIG 1 -5.527 0.152 -0.785 0.00 0.00 -0.365 OA BRANCH 14 15 ATOM 15 C LIG 1 -5.415 0.695 -2.104 0.00 0.00 +0.183 C BRANCH 15 16 ATOM 16 C LIG 1 -6.428 0.068 -3.090 0.00 0.00 +0.102 C ATOM 17 N LIG 1 -7.810 0.479 -2.797 0.00 0.00 -0.295 N ATOM 18 C LIG 1 -8.710 -0.412 -2.219 0.00 0.00 +0.237 C ATOM 19 O LIG 1 -8.405 -1.576 -1.940 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 -8.235 1.551 -3.694 0.00 0.00 +0.108 C ATOM 21 C LIG 1 -6.994 1.921 -4.495 0.00 0.00 +0.021 C ATOM 22 C LIG 1 -6.204 0.618 -4.505 0.00 0.00 +0.026 C BRANCH 18 23 ATOM 23 C LIG 1 -10.126 0.129 -1.902 0.00 0.00 +0.163 C BRANCH 23 24 ATOM 24 N LIG 1 -11.107 -0.918 -2.181 0.00 0.00 -0.304 N ATOM 25 H LIG 1 -10.977 -1.769 -1.643 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 -11.644 -1.052 -3.436 0.00 0.00 +0.211 C ATOM 27 O LIG 1 -11.495 -0.227 -4.332 0.00 0.00 -0.276 OA ATOM 28 C LIG 1 -12.450 -2.306 -3.631 0.00 0.00 +0.109 C ENDBRANCH 23 24 BRANCH 23 29 ATOM 29 C LIG 1 -10.176 0.635 -0.451 0.00 0.00 +0.069 C BRANCH 29 30 ATOM 30 C LIG 1 -10.467 -0.412 0.589 0.00 0.00 -0.019 A ATOM 31 C LIG 1 -11.724 -0.672 1.222 0.00 0.00 +0.004 A ATOM 32 C LIG 1 -11.537 -1.715 2.137 0.00 0.00 +0.056 A ATOM 33 C LIG 1 -12.595 -2.199 2.932 0.00 0.00 +0.027 A ATOM 34 C LIG 1 -13.860 -1.620 2.779 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -14.069 -0.594 1.865 0.00 0.00 +0.001 A ATOM 36 N LIG 1 -10.197 -2.082 2.079 0.00 0.00 -0.289 N ATOM 37 C LIG 1 -9.581 -3.047 2.884 0.00 0.00 +0.348 C ATOM 38 O LIG 1 -8.377 -3.257 2.770 0.00 0.00 -0.276 OA ATOM 39 C LIG 1 -13.013 -0.113 1.087 0.00 0.00 +0.010 A ATOM 40 C LIG 1 -9.575 -1.326 1.107 0.00 0.00 +0.098 A ENDBRANCH 29 30 ENDBRANCH 23 29 ENDBRANCH 18 23 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 6 14 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 43 ATOM 41 N LIG 1 1.173 2.557 0.821 0.00 0.00 -0.314 N ATOM 42 H LIG 1 1.696 1.719 1.086 0.00 0.00 +0.149 HD ATOM 43 C LIG 1 -0.188 2.451 0.670 0.00 0.00 +0.234 C ATOM 44 O LIG 1 -0.946 3.418 0.797 0.00 0.00 -0.274 OA BRANCH 41 45 ATOM 45 C LIG 1 1.762 3.810 1.230 0.00 0.00 +0.107 C BRANCH 45 46 ATOM 46 C LIG 1 3.280 3.856 1.021 0.00 0.00 +0.005 C ATOM 47 C LIG 1 3.733 5.324 1.086 0.00 0.00 +0.009 C BRANCH 46 48 ATOM 48 C LIG 1 4.064 3.041 2.077 0.00 0.00 +0.025 C BRANCH 48 49 ATOM 49 C LIG 1 4.244 1.523 1.827 0.00 0.00 +0.080 C BRANCH 49 50 ATOM 50 N LIG 1 2.968 0.793 2.029 0.00 0.00 -0.325 NA ATOM 51 H LIG 1 3.181 -0.206 2.062 0.00 0.00 +0.119 HD ATOM 52 H LIG 1 2.653 1.003 2.983 0.00 0.00 +0.119 HD ENDBRANCH 49 50 BRANCH 49 53 ATOM 53 C LIG 1 4.898 1.191 0.450 0.00 0.00 +0.140 C BRANCH 53 54 ATOM 54 O LIG 1 5.897 2.156 0.106 0.00 0.00 -0.390 OA ATOM 55 H LIG 1 6.207 1.972 -0.797 0.00 0.00 +0.210 HD ENDBRANCH 53 54 BRANCH 53 56 ATOM 56 C LIG 1 5.476 -0.226 0.325 0.00 0.00 +0.128 C BRANCH 56 59 ATOM 57 N LIG 1 7.465 -1.539 0.753 0.00 0.00 -0.304 N ATOM 58 H LIG 1 7.332 -1.879 -0.197 0.00 0.00 +0.149 HD ATOM 59 C LIG 1 6.692 -0.491 1.197 0.00 0.00 +0.216 C ATOM 60 O LIG 1 6.947 0.120 2.228 0.00 0.00 -0.276 OA BRANCH 57 61 ATOM 61 C LIG 1 8.795 -1.794 1.307 0.00 0.00 +0.162 C BRANCH 61 62 ATOM 62 C LIG 1 9.760 -2.018 0.119 0.00 0.00 +0.234 C ATOM 63 N LIG 1 11.098 -1.934 0.431 0.00 0.00 -0.301 N ATOM 64 H LIG 1 11.359 -1.991 1.411 0.00 0.00 +0.150 HD ATOM 65 O LIG 1 9.348 -2.247 -1.019 0.00 0.00 -0.274 OA BRANCH 63 66 ATOM 66 C LIG 1 12.134 -2.334 -0.534 0.00 0.00 +0.186 C BRANCH 66 67 ATOM 67 C LIG 1 12.607 -3.731 -0.129 0.00 0.00 +0.328 C ATOM 68 O LIG 1 12.566 -4.163 1.018 0.00 0.00 -0.249 OA BRANCH 67 69 ATOM 69 O LIG 1 13.110 -4.402 -1.202 0.00 0.00 -0.467 OA ATOM 70 C LIG 1 13.569 -5.722 -0.900 0.00 0.00 +0.280 C ENDBRANCH 67 69 ENDBRANCH 66 67 BRANCH 66 71 ATOM 71 C LIG 1 13.333 -1.379 -0.514 0.00 0.00 +0.069 C BRANCH 71 72 ATOM 72 C LIG 1 13.021 -0.052 -1.164 0.00 0.00 -0.045 A ATOM 73 C LIG 1 12.587 1.034 -0.393 0.00 0.00 +0.004 A ATOM 74 C LIG 1 12.272 2.252 -0.999 0.00 0.00 +0.000 A ATOM 75 C LIG 1 12.386 2.395 -2.381 0.00 0.00 +0.000 A ATOM 76 C LIG 1 12.817 1.320 -3.157 0.00 0.00 +0.000 A ATOM 77 C LIG 1 13.133 0.102 -2.554 0.00 0.00 +0.004 A ENDBRANCH 71 72 ENDBRANCH 66 71 ENDBRANCH 63 66 ENDBRANCH 61 62 BRANCH 61 78 ATOM 78 C LIG 1 8.827 -2.951 2.339 0.00 0.00 +0.015 C ATOM 79 C LIG 1 8.334 -2.458 3.709 0.00 0.00 +0.010 C BRANCH 78 81 ATOM 80 C LIG 1 8.540 -4.947 0.727 0.00 0.00 +0.004 C ATOM 81 C LIG 1 8.026 -4.215 1.957 0.00 0.00 +0.002 C ENDBRANCH 78 81 ENDBRANCH 61 78 ENDBRANCH 57 61 ENDBRANCH 56 59 ENDBRANCH 53 56 ENDBRANCH 49 53 ENDBRANCH 48 49 ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 41 45 ENDBRANCH 1 43 BRANCH 1 82 ATOM 82 C LIG 1 -0.092 0.392 -0.857 0.00 0.00 +0.086 C BRANCH 82 83 ATOM 83 C LIG 1 -0.580 0.912 -2.168 0.00 0.00 +0.038 A ATOM 84 N LIG 1 -1.448 0.196 -2.959 0.00 0.00 -0.348 N ATOM 85 H LIG 1 -1.864 -0.700 -2.723 0.00 0.00 +0.166 HD ATOM 86 C LIG 1 -1.683 0.936 -4.080 0.00 0.00 +0.196 A ATOM 87 N LIG 1 -1.038 2.080 -4.050 0.00 0.00 -0.244 NA ATOM 88 C LIG 1 -0.344 2.076 -2.865 0.00 0.00 +0.133 A ENDBRANCH 82 83 ENDBRANCH 1 82 TORSDOF 32