REMARK Name = BDB026585 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.516 -3.128 3.886 0.00 0.00 +0.188 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -2.877 -3.554 2.567 0.00 0.00 -0.375 OA BRANCH 2 3 ATOM 3 C LIG 1 -3.025 -2.520 1.585 0.00 0.00 +0.188 C BRANCH 3 4 ATOM 4 C LIG 1 -1.732 -1.757 1.278 0.00 0.00 +0.188 C BRANCH 4 5 ATOM 5 O LIG 1 -0.938 -2.516 0.359 0.00 0.00 -0.375 OA BRANCH 5 6 ATOM 6 C LIG 1 0.384 -2.002 0.232 0.00 0.00 +0.188 C BRANCH 6 7 ATOM 7 C LIG 1 1.077 -2.717 -0.926 0.00 0.00 +0.188 C BRANCH 7 8 ATOM 8 O LIG 1 2.478 -2.483 -0.980 0.00 0.00 -0.375 OA BRANCH 8 9 ATOM 9 C LIG 1 2.901 -1.159 -1.312 0.00 0.00 +0.188 C BRANCH 9 10 ATOM 10 C LIG 1 2.425 -0.652 -2.676 0.00 0.00 +0.188 C BRANCH 10 11 ATOM 11 O LIG 1 2.807 -1.566 -3.708 0.00 0.00 -0.375 OA BRANCH 11 12 ATOM 12 C LIG 1 2.253 -1.229 -4.978 0.00 0.00 +0.188 C BRANCH 12 13 ATOM 13 C LIG 1 0.811 -1.718 -5.134 0.00 0.00 +0.188 C BRANCH 13 14 ATOM 14 O LIG 1 0.339 -1.349 -6.429 0.00 0.00 -0.377 OA BRANCH 14 15 ATOM 15 C LIG 1 -0.988 -1.821 -6.691 0.00 0.00 +0.169 C BRANCH 15 16 ATOM 16 C LIG 1 -2.047 -0.947 -6.027 0.00 0.00 +0.124 C BRANCH 16 19 ATOM 17 N LIG 1 -3.355 -0.665 -4.006 0.00 0.00 -0.303 N ATOM 18 H LIG 1 -3.259 0.329 -4.187 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 -2.595 -1.545 -4.744 0.00 0.00 +0.216 C ATOM 20 O LIG 1 -2.457 -2.725 -4.439 0.00 0.00 -0.276 OA BRANCH 17 21 ATOM 21 C LIG 1 -4.131 -1.076 -2.829 0.00 0.00 +0.164 C BRANCH 21 24 ATOM 22 C LIG 1 -2.101 1.454 -1.636 0.00 0.00 +0.164 C ATOM 23 N LIG 1 -3.511 1.206 -1.977 0.00 0.00 -0.286 N ATOM 24 C LIG 1 -3.923 -0.098 -1.640 0.00 0.00 +0.237 C ATOM 25 O LIG 1 -4.212 -0.389 -0.480 0.00 0.00 -0.274 OA ATOM 26 C LIG 1 -4.316 2.270 -1.366 0.00 0.00 +0.140 C ATOM 27 C LIG 1 -3.371 3.163 -0.558 0.00 0.00 +0.134 C ATOM 28 C LIG 1 -2.129 2.303 -0.375 0.00 0.00 +0.065 C BRANCH 22 31 ATOM 29 N LIG 1 -1.141 3.380 -2.911 0.00 0.00 -0.310 N ATOM 30 H LIG 1 -1.261 3.966 -2.099 0.00 0.00 +0.149 HD ATOM 31 C LIG 1 -1.362 2.027 -2.864 0.00 0.00 +0.234 C ATOM 32 O LIG 1 -1.085 1.300 -3.819 0.00 0.00 -0.274 OA BRANCH 29 33 ATOM 33 C LIG 1 -0.562 4.020 -4.075 0.00 0.00 +0.139 C BRANCH 33 37 ATOM 34 C LIG 1 -2.704 7.699 -4.831 0.00 0.00 -0.010 A ATOM 35 C LIG 1 -1.502 7.716 -4.112 0.00 0.00 +0.009 A ATOM 36 C LIG 1 -0.797 6.532 -3.875 0.00 0.00 +0.006 A ATOM 37 C LIG 1 -1.287 5.311 -4.354 0.00 0.00 -0.030 A ATOM 38 C LIG 1 -2.495 5.293 -5.066 0.00 0.00 +0.006 A ATOM 39 C LIG 1 -3.195 6.477 -5.305 0.00 0.00 +0.009 A BRANCH 34 42 ATOM 40 C LIG 1 -4.301 9.544 -2.707 0.00 0.00 +0.067 C ATOM 41 C LIG 1 -4.129 9.749 -4.170 0.00 0.00 +0.053 A ATOM 42 C LIG 1 -3.441 8.936 -5.059 0.00 0.00 +0.042 A ATOM 43 S LIG 1 -3.537 9.600 -6.643 0.00 0.00 -0.075 S ATOM 44 C LIG 1 -4.462 10.900 -6.027 0.00 0.00 +0.156 A ATOM 45 N LIG 1 -4.708 10.876 -4.736 0.00 0.00 -0.252 NA ENDBRANCH 34 42 ENDBRANCH 33 37 ENDBRANCH 29 33 ENDBRANCH 22 31 BRANCH 27 46 ATOM 46 O LIG 1 -3.931 3.523 0.694 0.00 0.00 -0.390 OA ATOM 47 H LIG 1 -3.253 3.969 1.233 0.00 0.00 +0.210 HD ENDBRANCH 27 46 ENDBRANCH 21 24 BRANCH 21 48 ATOM 48 C LIG 1 -5.646 -1.278 -3.188 0.00 0.00 -0.011 C ATOM 49 C LIG 1 -5.793 -2.320 -4.318 0.00 0.00 +0.013 C ATOM 50 C LIG 1 -6.307 0.034 -3.651 0.00 0.00 +0.013 C ATOM 51 C LIG 1 -6.434 -1.818 -1.973 0.00 0.00 +0.013 C ENDBRANCH 21 48 ENDBRANCH 17 21 ENDBRANCH 16 19 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 52 ATOM 52 C LIG 1 -3.498 -2.142 4.525 0.00 0.00 +0.188 C BRANCH 52 53 ATOM 53 O LIG 1 -3.261 -0.822 4.019 0.00 0.00 -0.375 OA BRANCH 53 54 ATOM 54 C LIG 1 -4.253 0.100 4.483 0.00 0.00 +0.188 C BRANCH 54 55 ATOM 55 C LIG 1 -4.045 1.467 3.828 0.00 0.00 +0.188 C BRANCH 55 56 ATOM 56 O LIG 1 -2.973 2.180 4.452 0.00 0.00 -0.375 OA BRANCH 56 57 ATOM 57 C LIG 1 -1.732 2.035 3.764 0.00 0.00 +0.188 C BRANCH 57 58 ATOM 58 C LIG 1 -0.647 2.759 4.553 0.00 0.00 +0.188 C BRANCH 58 59 ATOM 59 O LIG 1 0.540 2.893 3.763 0.00 0.00 -0.375 OA BRANCH 59 60 ATOM 60 C LIG 1 1.513 3.679 4.468 0.00 0.00 +0.188 C BRANCH 60 61 ATOM 61 C LIG 1 2.778 3.852 3.629 0.00 0.00 +0.188 C BRANCH 61 62 ATOM 62 O LIG 1 3.680 2.762 3.817 0.00 0.00 -0.375 OA BRANCH 62 63 ATOM 63 C LIG 1 3.544 1.734 2.836 0.00 0.00 +0.188 C BRANCH 63 64 ATOM 64 C LIG 1 4.596 0.647 3.083 0.00 0.00 +0.188 C BRANCH 64 65 ATOM 65 O LIG 1 5.917 1.188 2.969 0.00 0.00 -0.375 OA BRANCH 65 66 ATOM 66 C LIG 1 6.690 0.647 1.902 0.00 0.00 +0.188 C BRANCH 66 67 ATOM 67 C LIG 1 6.474 1.435 0.611 0.00 0.00 +0.188 C BRANCH 67 68 ATOM 68 O LIG 1 7.350 0.943 -0.401 0.00 0.00 -0.375 OA BRANCH 68 69 ATOM 69 C LIG 1 7.421 1.783 -1.558 0.00 0.00 +0.188 C BRANCH 69 70 ATOM 70 C LIG 1 6.168 1.722 -2.442 0.00 0.00 +0.188 C BRANCH 70 71 ATOM 71 O LIG 1 5.941 0.416 -2.982 0.00 0.00 -0.374 OA BRANCH 71 72 ATOM 72 C LIG 1 6.675 0.174 -4.188 0.00 0.00 +0.201 C BRANCH 72 73 ATOM 73 C LIG 1 6.519 -1.287 -4.621 0.00 0.00 +0.257 C BRANCH 73 74 ATOM 74 O LIG 1 7.471 -2.132 -3.948 0.00 0.00 -0.488 OA BRANCH 74 75 ATOM 75 C LIG 1 7.039 -2.548 -2.723 0.00 0.00 +0.139 A ATOM 76 C LIG 1 5.917 -3.345 -2.543 0.00 0.00 +0.157 A ATOM 77 N LIG 1 5.467 -3.743 -1.331 0.00 0.00 -0.247 NA ATOM 78 C LIG 1 6.169 -3.295 -0.251 0.00 0.00 +0.126 A ATOM 79 C LIG 1 7.340 -2.554 -0.337 0.00 0.00 +0.036 A ATOM 80 C LIG 1 7.786 -2.192 -1.606 0.00 0.00 +0.049 A BRANCH 78 81 ATOM 81 C LIG 1 5.540 -3.584 1.082 0.00 0.00 +0.267 C ATOM 82 N LIG 1 4.329 -4.232 0.953 0.00 0.00 -0.280 N ATOM 83 H LIG 1 4.093 -4.456 -0.015 0.00 0.00 +0.155 HD ATOM 84 O LIG 1 6.101 -3.269 2.126 0.00 0.00 -0.268 OA BRANCH 82 85 ATOM 85 C LIG 1 3.355 -4.479 1.932 0.00 0.00 +0.036 A ATOM 86 C LIG 1 3.392 -3.904 3.212 0.00 0.00 +0.055 A ATOM 87 C LIG 1 2.296 -4.116 4.061 0.00 0.00 +0.112 A ATOM 88 C LIG 1 1.263 -4.936 3.637 0.00 0.00 +0.156 A ATOM 89 O LIG 1 0.331 -4.985 4.627 0.00 0.00 -0.434 OA ATOM 90 C LIG 1 0.817 -4.130 5.585 0.00 0.00 +0.249 A ATOM 91 C LIG 1 1.199 -5.555 2.400 0.00 0.00 +0.050 A ATOM 92 N LIG 1 1.999 -3.607 5.303 0.00 0.00 -0.208 NA ATOM 93 C LIG 1 2.271 -5.286 1.542 0.00 0.00 +0.027 A BRANCH 90 94 ATOM 94 C LIG 1 -0.046 -3.793 6.702 0.00 0.00 +0.146 A ATOM 95 N LIG 1 0.013 -2.603 7.223 0.00 0.00 -0.164 NA ATOM 96 N LIG 1 -0.900 -2.273 8.208 0.00 0.00 -0.232 N ATOM 97 C LIG 1 -0.830 -0.903 8.685 0.00 0.00 +0.176 C ATOM 98 C LIG 1 -1.910 -3.118 8.645 0.00 0.00 +0.267 A ATOM 99 O LIG 1 -2.801 -2.823 9.435 0.00 0.00 -0.266 OA ATOM 100 C LIG 1 -1.891 -4.486 8.084 0.00 0.00 +0.074 A ATOM 101 C LIG 1 -1.008 -4.829 7.149 0.00 0.00 +0.040 A ENDBRANCH 90 94 ENDBRANCH 82 85 ENDBRANCH 78 81 ENDBRANCH 74 75 ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 71 72 ENDBRANCH 70 71 ENDBRANCH 69 70 ENDBRANCH 68 69 ENDBRANCH 67 68 ENDBRANCH 66 67 ENDBRANCH 65 66 ENDBRANCH 64 65 ENDBRANCH 63 64 ENDBRANCH 62 63 ENDBRANCH 61 62 ENDBRANCH 60 61 ENDBRANCH 59 60 ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 1 52 TORSDOF 51