REMARK Name = BDB060226 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.876 0.552 -0.835 0.00 0.00 +0.187 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.715 0.288 0.780 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.626 1.006 0.336 0.00 0.00 -0.300 N ATOM 4 H LIG 1 -1.111 1.522 1.042 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -3.210 -0.654 0.155 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.265 0.722 2.154 0.00 0.00 +0.161 C BRANCH 6 8 ATOM 7 C LIG 1 -5.633 0.834 2.905 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -4.604 0.166 2.277 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -4.852 -0.528 1.580 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -5.461 1.852 3.571 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 -6.988 0.094 2.841 0.00 0.00 +0.159 C BRANCH 11 13 ATOM 12 C LIG 1 -7.640 0.179 0.452 0.00 0.00 +0.234 C ATOM 13 N LIG 1 -7.109 -0.524 1.512 0.00 0.00 -0.302 N ATOM 14 H LIG 1 -6.852 -1.503 1.396 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -8.103 1.312 0.573 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 -7.542 -0.529 -0.918 0.00 0.00 +0.169 C BRANCH 16 18 ATOM 17 C LIG 1 -9.894 -0.860 -1.541 0.00 0.00 +0.234 C ATOM 18 N LIG 1 -8.719 -0.154 -1.692 0.00 0.00 -0.302 N ATOM 19 H LIG 1 -8.787 0.828 -1.938 0.00 0.00 +0.150 HD ATOM 20 O LIG 1 -9.949 -1.934 -0.937 0.00 0.00 -0.274 OA BRANCH 17 21 ATOM 21 C LIG 1 -11.148 -0.171 -2.119 0.00 0.00 +0.159 C BRANCH 21 24 ATOM 22 C LIG 1 -13.040 -3.075 -3.628 0.00 0.00 +0.109 C ATOM 23 C LIG 1 -12.187 -1.836 -3.597 0.00 0.00 +0.211 C ATOM 24 N LIG 1 -12.129 -1.224 -2.366 0.00 0.00 -0.304 N ATOM 25 H LIG 1 -12.307 -1.826 -1.569 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 -11.598 -1.424 -4.589 0.00 0.00 -0.276 OA ENDBRANCH 21 24 BRANCH 21 27 ATOM 27 C LIG 1 -11.639 0.863 -1.094 0.00 0.00 +0.034 C BRANCH 27 28 ATOM 28 C LIG 1 -12.816 1.760 -1.519 0.00 0.00 -0.015 C ATOM 29 C LIG 1 -14.156 1.022 -1.554 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -12.561 2.476 -2.845 0.00 0.00 +0.007 C ENDBRANCH 27 28 ENDBRANCH 21 27 ENDBRANCH 17 21 ENDBRANCH 16 18 BRANCH 16 31 ATOM 31 C LIG 1 -6.243 -0.158 -1.631 0.00 0.00 +0.152 C BRANCH 31 32 ATOM 32 C LIG 1 -5.937 1.313 -1.577 0.00 0.00 +0.307 C ATOM 33 O LIG 1 -4.945 1.830 -1.087 0.00 0.00 -0.251 OA BRANCH 32 34 ATOM 34 O LIG 1 -6.885 2.069 -2.172 0.00 0.00 -0.481 OA ATOM 35 H LIG 1 -6.586 2.992 -2.014 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 16 31 ENDBRANCH 12 16 ENDBRANCH 11 13 BRANCH 11 36 ATOM 36 C LIG 1 -7.064 -0.984 3.934 0.00 0.00 +0.043 C BRANCH 36 37 ATOM 37 C LIG 1 -7.145 -0.400 5.347 0.00 0.00 +0.123 C BRANCH 37 38 ATOM 38 C LIG 1 -8.450 0.309 5.581 0.00 0.00 +0.305 C ATOM 39 O LIG 1 -9.558 -0.107 5.285 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 -8.298 1.497 6.197 0.00 0.00 -0.481 OA ATOM 41 H LIG 1 -9.204 1.858 6.263 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 11 36 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 42 ATOM 42 C LIG 1 -2.348 0.274 3.297 0.00 0.00 +0.059 C BRANCH 42 43 ATOM 43 C LIG 1 -2.183 -1.241 3.384 0.00 0.00 +0.158 C BRANCH 43 44 ATOM 44 O LIG 1 -1.274 -1.564 4.433 0.00 0.00 -0.395 OA ATOM 45 H LIG 1 -0.376 -1.497 4.061 0.00 0.00 +0.209 HD ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 6 42 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 46 ATOM 46 C LIG 1 0.229 -0.412 -0.358 0.00 0.00 +0.236 C ATOM 47 N LIG 1 0.985 -0.965 -1.361 0.00 0.00 -0.305 N ATOM 48 H LIG 1 0.922 -0.543 -2.289 0.00 0.00 +0.149 HD ATOM 49 O LIG 1 0.446 -0.661 0.834 0.00 0.00 -0.274 OA BRANCH 47 50 ATOM 50 C LIG 1 1.994 -1.992 -1.135 0.00 0.00 +0.200 C BRANCH 50 51 ATOM 51 C LIG 1 3.340 -1.486 -0.593 0.00 0.00 +0.231 C ATOM 52 N LIG 1 3.247 -0.472 0.338 0.00 0.00 -0.303 N ATOM 53 H LIG 1 2.328 -0.364 0.761 0.00 0.00 +0.149 HD ATOM 54 O LIG 1 4.396 -2.037 -0.892 0.00 0.00 -0.274 OA BRANCH 52 55 ATOM 55 C LIG 1 4.383 0.055 1.080 0.00 0.00 +0.159 C BRANCH 55 56 ATOM 56 C LIG 1 5.496 0.616 0.142 0.00 0.00 +0.234 C ATOM 57 N LIG 1 6.676 0.975 0.769 0.00 0.00 -0.302 N ATOM 58 H LIG 1 6.824 0.669 1.723 0.00 0.00 +0.150 HD ATOM 59 O LIG 1 5.319 0.841 -1.054 0.00 0.00 -0.274 OA BRANCH 57 60 ATOM 60 C LIG 1 7.920 1.103 -0.010 0.00 0.00 +0.163 C BRANCH 60 61 ATOM 61 C LIG 1 8.752 -0.145 0.372 0.00 0.00 +0.234 C ATOM 62 N LIG 1 9.853 -0.409 -0.410 0.00 0.00 -0.302 N ATOM 63 H LIG 1 10.224 0.366 -0.948 0.00 0.00 +0.150 HD ATOM 64 O LIG 1 8.434 -0.869 1.321 0.00 0.00 -0.274 OA BRANCH 62 65 ATOM 65 C LIG 1 10.799 -1.452 -0.018 0.00 0.00 +0.159 C BRANCH 65 66 ATOM 66 C LIG 1 11.719 -0.951 1.120 0.00 0.00 +0.231 C ATOM 67 O LIG 1 11.709 0.199 1.553 0.00 0.00 -0.274 OA ATOM 68 N LIG 1 12.569 -1.875 1.659 0.00 0.00 -0.328 N ATOM 69 H LIG 1 13.086 -1.574 2.475 0.00 0.00 +0.145 HD ATOM 70 H LIG 1 12.402 -2.869 1.563 0.00 0.00 +0.145 HD ENDBRANCH 65 66 BRANCH 65 71 ATOM 71 C LIG 1 11.555 -2.030 -1.228 0.00 0.00 +0.034 C BRANCH 71 72 ATOM 72 C LIG 1 12.294 -1.040 -2.158 0.00 0.00 -0.015 C ATOM 73 C LIG 1 13.476 -0.340 -1.488 0.00 0.00 +0.007 C ATOM 74 C LIG 1 12.801 -1.787 -3.397 0.00 0.00 +0.007 C ENDBRANCH 71 72 ENDBRANCH 65 71 ENDBRANCH 62 65 ENDBRANCH 60 61 BRANCH 60 75 ATOM 75 C LIG 1 8.633 2.417 0.337 0.00 0.00 +0.067 C BRANCH 75 76 ATOM 76 C LIG 1 9.689 2.822 -0.667 0.00 0.00 -0.045 A ATOM 77 C LIG 1 9.341 3.128 -1.990 0.00 0.00 +0.004 A ATOM 78 C LIG 1 10.328 3.451 -2.925 0.00 0.00 +0.000 A ATOM 79 C LIG 1 11.669 3.483 -2.545 0.00 0.00 +0.000 A ATOM 80 C LIG 1 12.024 3.204 -1.227 0.00 0.00 +0.000 A ATOM 81 C LIG 1 11.039 2.879 -0.291 0.00 0.00 +0.004 A ENDBRANCH 75 76 ENDBRANCH 60 75 ENDBRANCH 57 60 ENDBRANCH 55 56 BRANCH 55 82 ATOM 82 C LIG 1 4.835 -0.879 2.215 0.00 0.00 +0.043 C BRANCH 82 83 ATOM 83 C LIG 1 5.507 -2.179 1.788 0.00 0.00 +0.123 C BRANCH 83 84 ATOM 84 C LIG 1 6.204 -2.813 2.963 0.00 0.00 +0.305 C ATOM 85 O LIG 1 5.623 -3.498 3.796 0.00 0.00 -0.251 OA BRANCH 84 86 ATOM 86 O LIG 1 7.517 -2.522 3.056 0.00 0.00 -0.481 OA ATOM 87 H LIG 1 7.869 -1.941 2.338 0.00 0.00 +0.295 HD ENDBRANCH 84 86 ENDBRANCH 83 84 ENDBRANCH 82 83 ENDBRANCH 55 82 ENDBRANCH 52 55 ENDBRANCH 50 51 ENDBRANCH 47 50 ENDBRANCH 1 46 BRANCH 1 88 ATOM 88 C LIG 1 -0.315 1.728 -1.660 0.00 0.00 +0.141 C ATOM 89 C LIG 1 0.798 2.510 -0.970 0.00 0.00 +0.040 C BRANCH 88 90 ATOM 90 O LIG 1 0.178 1.245 -2.917 0.00 0.00 -0.390 OA ATOM 91 H LIG 1 0.375 2.023 -3.473 0.00 0.00 +0.210 HD ENDBRANCH 88 90 ENDBRANCH 1 88 TORSDOF 40