REMARK Name = BDB059954 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.356 -1.361 -0.175 0.00 0.00 +0.187 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.067 -1.189 0.206 0.00 0.00 +0.234 C ATOM 3 N LIG 1 0.805 -0.704 0.428 0.00 0.00 -0.300 N ATOM 4 H LIG 1 0.676 0.284 0.630 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 2.276 -2.265 -0.363 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.231 -0.339 0.758 0.00 0.00 +0.159 C BRANCH 6 8 ATOM 7 C LIG 1 5.355 -1.290 1.667 0.00 0.00 +0.234 C ATOM 8 N LIG 1 4.406 -1.211 0.669 0.00 0.00 -0.302 N ATOM 9 H LIG 1 4.274 -2.014 0.060 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 5.359 -0.514 2.619 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 6.376 -2.427 1.445 0.00 0.00 +0.159 C BRANCH 11 13 ATOM 12 C LIG 1 8.110 -1.311 0.012 0.00 0.00 +0.234 C ATOM 13 N LIG 1 7.030 -2.160 0.154 0.00 0.00 -0.302 N ATOM 14 H LIG 1 6.406 -2.185 -0.643 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 8.834 -0.974 0.943 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 8.370 -0.855 -1.441 0.00 0.00 +0.169 C BRANCH 16 18 ATOM 17 C LIG 1 8.905 1.524 -1.092 0.00 0.00 +0.234 C ATOM 18 N LIG 1 9.338 0.243 -1.401 0.00 0.00 -0.302 N ATOM 19 H LIG 1 10.263 0.005 -1.064 0.00 0.00 +0.150 HD ATOM 20 O LIG 1 7.714 1.819 -0.986 0.00 0.00 -0.274 OA BRANCH 17 21 ATOM 21 C LIG 1 10.042 2.548 -0.892 0.00 0.00 +0.159 C BRANCH 21 24 ATOM 22 C LIG 1 9.241 6.248 -1.198 0.00 0.00 +0.109 C ATOM 23 C LIG 1 10.055 4.990 -1.333 0.00 0.00 +0.211 C ATOM 24 N LIG 1 9.442 3.875 -0.819 0.00 0.00 -0.304 N ATOM 25 H LIG 1 8.461 3.915 -0.546 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 11.159 4.975 -1.871 0.00 0.00 -0.276 OA ENDBRANCH 21 24 BRANCH 21 27 ATOM 27 C LIG 1 10.863 2.245 0.377 0.00 0.00 +0.034 C BRANCH 27 28 ATOM 28 C LIG 1 12.387 2.417 0.196 0.00 0.00 -0.015 C ATOM 29 C LIG 1 13.086 2.347 1.557 0.00 0.00 +0.007 C ATOM 30 C LIG 1 12.980 1.349 -0.730 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 8.889 -2.031 -2.272 0.00 0.00 +0.152 C BRANCH 31 32 ATOM 32 C LIG 1 8.210 -2.087 -3.609 0.00 0.00 +0.307 C ATOM 33 O LIG 1 7.424 -1.287 -4.079 0.00 0.00 -0.251 OA BRANCH 32 34 ATOM 34 O LIG 1 8.564 -3.182 -4.308 0.00 0.00 -0.481 OA ATOM 35 H LIG 1 8.099 -3.082 -5.167 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 7.266 -2.663 2.667 0.00 0.00 +0.043 C BRANCH 36 37 ATOM 37 C LIG 1 8.242 -3.823 2.472 0.00 0.00 +0.123 C BRANCH 37 38 ATOM 38 C LIG 1 9.036 -4.093 3.720 0.00 0.00 +0.305 C ATOM 39 O LIG 1 8.742 -3.788 4.863 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 10.154 -4.799 3.465 0.00 0.00 -0.481 OA ATOM 41 H LIG 1 10.563 -4.909 4.351 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 3.435 0.945 -0.053 0.00 0.00 +0.043 C BRANCH 42 43 ATOM 43 C LIG 1 4.548 1.843 0.492 0.00 0.00 +0.123 C BRANCH 43 44 ATOM 44 C LIG 1 4.130 2.557 1.750 0.00 0.00 +0.305 C ATOM 45 O LIG 1 3.519 3.617 1.742 0.00 0.00 -0.251 OA BRANCH 44 46 ATOM 46 O LIG 1 4.440 1.911 2.892 0.00 0.00 -0.481 OA ATOM 47 H LIG 1 4.920 1.050 2.787 0.00 0.00 +0.295 HD ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 6 42 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 48 ATOM 48 C LIG 1 -0.609 -0.753 -1.571 0.00 0.00 +0.236 C ATOM 49 N LIG 1 -1.458 -1.486 -2.375 0.00 0.00 -0.305 N ATOM 50 H LIG 1 -1.795 -2.390 -2.068 0.00 0.00 +0.149 HD ATOM 51 O LIG 1 -0.129 0.321 -1.930 0.00 0.00 -0.274 OA BRANCH 49 52 ATOM 52 C LIG 1 -1.963 -0.991 -3.655 0.00 0.00 +0.200 C BRANCH 52 53 ATOM 53 C LIG 1 -3.479 -0.732 -3.604 0.00 0.00 +0.231 C ATOM 54 N LIG 1 -3.991 -0.671 -2.329 0.00 0.00 -0.302 N ATOM 55 H LIG 1 -3.326 -0.461 -1.590 0.00 0.00 +0.150 HD ATOM 56 O LIG 1 -4.157 -0.562 -4.612 0.00 0.00 -0.274 OA BRANCH 54 57 ATOM 57 C LIG 1 -5.402 -0.440 -2.024 0.00 0.00 +0.163 C BRANCH 57 58 ATOM 58 C LIG 1 -5.451 0.330 -0.687 0.00 0.00 +0.234 C ATOM 59 N LIG 1 -6.633 1.004 -0.458 0.00 0.00 -0.302 N ATOM 60 H LIG 1 -7.387 0.847 -1.127 0.00 0.00 +0.150 HD ATOM 61 O LIG 1 -4.519 0.294 0.117 0.00 0.00 -0.274 OA BRANCH 59 62 ATOM 62 C LIG 1 -7.052 1.348 0.910 0.00 0.00 +0.163 C BRANCH 62 63 ATOM 63 C LIG 1 -8.139 0.297 1.224 0.00 0.00 +0.234 C ATOM 64 N LIG 1 -9.406 0.585 0.746 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -9.506 1.438 0.204 0.00 0.00 +0.150 HD ATOM 66 O LIG 1 -7.849 -0.817 1.659 0.00 0.00 -0.274 OA BRANCH 64 67 ATOM 67 C LIG 1 -10.256 -0.509 0.286 0.00 0.00 +0.159 C BRANCH 67 68 ATOM 68 C LIG 1 -9.841 -0.726 -1.190 0.00 0.00 +0.231 C ATOM 69 O LIG 1 -9.113 0.059 -1.803 0.00 0.00 -0.274 OA ATOM 70 N LIG 1 -10.325 -1.848 -1.799 0.00 0.00 -0.328 N ATOM 71 H LIG 1 -9.953 -2.056 -2.721 0.00 0.00 +0.145 HD ATOM 72 H LIG 1 -10.634 -2.643 -1.258 0.00 0.00 +0.145 HD ENDBRANCH 67 68 BRANCH 67 73 ATOM 73 C LIG 1 -11.748 -0.167 0.395 0.00 0.00 +0.034 C BRANCH 73 74 ATOM 74 C LIG 1 -12.347 -0.429 1.795 0.00 0.00 -0.015 C ATOM 75 C LIG 1 -11.710 0.426 2.892 0.00 0.00 +0.007 C ATOM 76 C LIG 1 -13.862 -0.183 1.766 0.00 0.00 +0.007 C ENDBRANCH 73 74 ENDBRANCH 67 73 ENDBRANCH 64 67 ENDBRANCH 62 63 BRANCH 62 77 ATOM 77 C LIG 1 -7.473 2.818 1.004 0.00 0.00 +0.067 C BRANCH 77 78 ATOM 78 C LIG 1 -8.094 3.228 2.320 0.00 0.00 -0.045 A ATOM 79 C LIG 1 -9.313 3.924 2.330 0.00 0.00 +0.004 A ATOM 80 C LIG 1 -9.896 4.324 3.534 0.00 0.00 +0.000 A ATOM 81 C LIG 1 -9.262 4.038 4.743 0.00 0.00 +0.000 A ATOM 82 C LIG 1 -8.044 3.364 4.747 0.00 0.00 +0.000 A ATOM 83 C LIG 1 -7.459 2.965 3.543 0.00 0.00 +0.004 A ENDBRANCH 77 78 ENDBRANCH 62 77 ENDBRANCH 59 62 ENDBRANCH 57 58 BRANCH 57 84 ATOM 84 C LIG 1 -6.159 -1.768 -1.815 0.00 0.00 +0.067 C BRANCH 84 85 ATOM 85 C LIG 1 -6.537 -2.519 -3.068 0.00 0.00 -0.045 A ATOM 86 C LIG 1 -7.323 -1.919 -4.061 0.00 0.00 +0.004 A ATOM 87 C LIG 1 -7.708 -2.636 -5.193 0.00 0.00 +0.000 A ATOM 88 C LIG 1 -7.321 -3.966 -5.342 0.00 0.00 +0.000 A ATOM 89 C LIG 1 -6.548 -4.578 -4.358 0.00 0.00 +0.000 A ATOM 90 C LIG 1 -6.157 -3.860 -3.227 0.00 0.00 +0.004 A ENDBRANCH 84 85 ENDBRANCH 57 84 ENDBRANCH 54 57 ENDBRANCH 52 53 ENDBRANCH 49 52 ENDBRANCH 1 48 BRANCH 1 91 ATOM 91 C LIG 1 -1.625 -1.216 0.695 0.00 0.00 +0.141 C ATOM 92 C LIG 1 -1.488 -1.931 2.031 0.00 0.00 +0.040 C BRANCH 91 93 ATOM 93 O LIG 1 -1.897 0.163 0.947 0.00 0.00 -0.390 OA ATOM 94 H LIG 1 -2.871 0.288 0.919 0.00 0.00 +0.210 HD ENDBRANCH 91 93 ENDBRANCH 1 91 TORSDOF 39