REMARK Name = BDB061530 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.647 2.795 0.882 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -4.669 1.254 1.023 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -4.909 0.770 2.140 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -4.544 0.345 0.028 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -4.656 -0.584 0.426 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -4.213 0.360 -1.400 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -2.753 0.794 -1.599 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -2.475 1.894 -2.083 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -1.754 -0.021 -1.160 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -0.815 0.361 -1.270 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -1.810 -1.462 -0.869 0.00 0.00 +0.159 C ATOM 12 C LIG 1 -0.677 -1.755 0.140 0.00 0.00 +0.234 C ATOM 13 O LIG 1 0.324 -1.045 0.239 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -0.888 -2.861 0.931 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -1.632 -3.510 0.688 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 0.171 -3.444 1.750 0.00 0.00 +0.159 C ATOM 17 C LIG 1 0.301 -4.926 1.337 0.00 0.00 +0.237 C ATOM 18 O LIG 1 -0.666 -5.511 0.831 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 1.472 -5.580 1.604 0.00 0.00 -0.288 N ATOM 20 C LIG 1 2.805 -5.023 1.869 0.00 0.00 +0.162 C ATOM 21 C LIG 1 3.419 -6.070 2.797 0.00 0.00 +0.033 C ATOM 22 C LIG 1 2.672 -7.378 2.493 0.00 0.00 +0.021 C ATOM 23 C LIG 1 3.624 -4.881 0.553 0.00 0.00 +0.234 C ATOM 24 O LIG 1 4.832 -5.065 0.492 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 2.899 -4.443 -0.531 0.00 0.00 -0.300 N ATOM 26 H LIG 1 1.931 -4.169 -0.419 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 3.486 -4.233 -1.865 0.00 0.00 +0.187 C ATOM 28 C LIG 1 3.066 -2.804 -2.226 0.00 0.00 +0.236 C ATOM 29 O LIG 1 1.885 -2.456 -2.175 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 3.990 -1.860 -2.564 0.00 0.00 -0.302 N ATOM 31 H LIG 1 3.563 -0.969 -2.787 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 5.423 -2.037 -2.837 0.00 0.00 +0.168 C ATOM 33 C LIG 1 6.240 -2.309 -1.560 0.00 0.00 +0.234 C ATOM 34 O LIG 1 7.202 -3.080 -1.598 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 6.000 -1.658 -0.388 0.00 0.00 -0.302 N ATOM 36 H LIG 1 6.731 -1.919 0.271 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 5.451 -0.312 -0.185 0.00 0.00 +0.159 C ATOM 38 C LIG 1 6.623 0.695 -0.349 0.00 0.00 +0.234 C ATOM 39 O LIG 1 7.783 0.302 -0.507 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 6.407 2.035 -0.403 0.00 0.00 -0.305 N ATOM 41 H LIG 1 7.271 2.567 -0.407 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 5.189 2.805 -0.203 0.00 0.00 +0.200 C ATOM 43 C LIG 1 5.091 3.347 1.231 0.00 0.00 +0.231 C ATOM 44 O LIG 1 5.734 2.862 2.167 0.00 0.00 -0.274 OA ATOM 45 N LIG 1 4.205 4.351 1.491 0.00 0.00 -0.305 N ATOM 46 H LIG 1 4.283 4.718 2.434 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 3.497 5.175 0.520 0.00 0.00 +0.200 C ATOM 48 C LIG 1 4.396 6.302 0.002 0.00 0.00 +0.231 C ATOM 49 O LIG 1 5.624 6.198 -0.021 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 3.822 7.425 -0.512 0.00 0.00 -0.302 N ATOM 51 H LIG 1 4.487 8.092 -0.908 0.00 0.00 +0.150 HD ATOM 52 C LIG 1 2.401 7.768 -0.672 0.00 0.00 +0.168 C ATOM 53 C LIG 1 1.824 8.363 0.623 0.00 0.00 +0.101 C ATOM 54 S LIG 1 -0.009 8.503 0.684 0.00 0.00 -0.149 S ATOM 55 C LIG 1 -0.508 6.746 0.679 0.00 0.00 +0.164 C ATOM 56 C LIG 1 -0.278 6.052 2.011 0.00 0.00 +0.223 C ATOM 57 O LIG 1 0.747 6.231 2.675 0.00 0.00 -0.275 OA ATOM 58 N LIG 1 -1.172 5.140 2.492 0.00 0.00 -0.304 N ATOM 59 H LIG 1 -0.861 4.744 3.373 0.00 0.00 +0.149 HD ATOM 60 C LIG 1 -2.498 4.719 2.012 0.00 0.00 +0.156 C ATOM 61 C LIG 1 -3.527 5.839 2.120 0.00 0.00 +0.038 C ATOM 62 C LIG 1 -2.445 4.047 0.613 0.00 0.00 +0.234 C ATOM 63 O LIG 1 -1.464 4.176 -0.123 0.00 0.00 -0.274 OA ATOM 64 C LIG 1 1.590 -7.017 1.479 0.00 0.00 +0.109 C ATOM 65 N LIG 1 -3.519 3.346 0.133 0.00 0.00 -0.302 N ATOM 66 H LIG 1 -3.314 2.978 -0.796 0.00 0.00 +0.150 HD ENDROOT BRANCH 52 67 ATOM 67 C LIG 1 2.333 8.790 -1.828 0.00 0.00 +0.232 C ATOM 68 O LIG 1 3.331 9.308 -2.321 0.00 0.00 -0.274 OA ATOM 69 N LIG 1 1.093 9.103 -2.297 0.00 0.00 -0.328 N ATOM 70 H LIG 1 1.055 9.860 -2.968 0.00 0.00 +0.145 HD ATOM 71 H LIG 1 0.281 8.998 -1.700 0.00 0.00 +0.145 HD ENDBRANCH 52 67 BRANCH 27 72 ATOM 72 C LIG 1 2.888 -5.224 -2.887 0.00 0.00 +0.141 C ATOM 73 C LIG 1 3.490 -5.050 -4.276 0.00 0.00 +0.040 C BRANCH 72 74 ATOM 74 O LIG 1 3.119 -6.575 -2.471 0.00 0.00 -0.390 OA ATOM 75 H LIG 1 2.725 -7.165 -3.135 0.00 0.00 +0.210 HD ENDBRANCH 72 74 ENDBRANCH 27 72 BRANCH 37 76 ATOM 76 C LIG 1 4.742 -0.242 1.172 0.00 0.00 +0.041 C BRANCH 76 77 ATOM 77 C LIG 1 5.667 -0.452 2.369 0.00 0.00 +0.098 C BRANCH 77 78 ATOM 78 C LIG 1 4.942 -0.082 3.641 0.00 0.00 +0.211 C ATOM 79 O LIG 1 3.973 -0.700 4.069 0.00 0.00 -0.276 OA ATOM 80 N LIG 1 5.442 1.014 4.287 0.00 0.00 -0.329 N ATOM 81 H LIG 1 5.860 1.749 3.712 0.00 0.00 +0.145 HD ATOM 82 H LIG 1 4.877 1.348 5.056 0.00 0.00 +0.145 HD ENDBRANCH 77 78 ENDBRANCH 76 77 ENDBRANCH 37 76 BRANCH 32 83 ATOM 83 C LIG 1 5.976 -0.817 -3.566 0.00 0.00 +0.127 C BRANCH 83 84 ATOM 84 C LIG 1 7.357 -1.085 -4.105 0.00 0.00 +0.213 C ATOM 85 O LIG 1 7.538 -1.649 -5.177 0.00 0.00 -0.276 OA ATOM 86 N LIG 1 8.392 -0.623 -3.346 0.00 0.00 -0.329 N ATOM 87 H LIG 1 9.323 -0.895 -3.638 0.00 0.00 +0.145 HD ATOM 88 H LIG 1 8.294 -0.397 -2.357 0.00 0.00 +0.145 HD ENDBRANCH 83 84 ENDBRANCH 32 83 BRANCH 16 89 ATOM 89 C LIG 1 -0.123 -3.336 3.255 0.00 0.00 +0.032 C BRANCH 89 90 ATOM 90 C LIG 1 -1.492 -3.905 3.663 0.00 0.00 +0.003 C BRANCH 90 91 ATOM 91 C LIG 1 -1.695 -3.998 5.182 0.00 0.00 +0.015 C BRANCH 91 92 ATOM 92 C LIG 1 -0.777 -4.986 5.913 0.00 0.00 +0.077 C BRANCH 92 93 ATOM 93 N LIG 1 -0.881 -6.348 5.407 0.00 0.00 -0.330 NA ATOM 94 H LIG 1 -0.561 -6.394 4.441 0.00 0.00 +0.118 HD ATOM 95 H LIG 1 -1.859 -6.641 5.391 0.00 0.00 +0.118 HD ENDBRANCH 92 93 ENDBRANCH 91 92 ENDBRANCH 90 91 ENDBRANCH 89 90 ENDBRANCH 16 89 BRANCH 11 96 ATOM 96 C LIG 1 -1.650 -2.247 -2.184 0.00 0.00 +0.034 C BRANCH 96 97 ATOM 97 C LIG 1 -1.909 -3.763 -2.115 0.00 0.00 -0.015 C ATOM 98 C LIG 1 -1.509 -4.420 -3.438 0.00 0.00 +0.007 C ATOM 99 C LIG 1 -3.372 -4.080 -1.799 0.00 0.00 +0.007 C ENDBRANCH 96 97 ENDBRANCH 11 96 BRANCH 6 100 ATOM 100 C LIG 1 -5.181 1.121 -2.309 0.00 0.00 +0.033 C BRANCH 100 101 ATOM 101 C LIG 1 -6.623 0.618 -2.168 0.00 0.00 +0.023 C BRANCH 101 102 ATOM 102 C LIG 1 -7.564 1.306 -3.154 0.00 0.00 +0.115 C BRANCH 102 103 ATOM 103 N LIG 1 -8.934 0.875 -2.922 0.00 0.00 -0.356 N ATOM 104 H LIG 1 -9.542 1.636 -2.647 0.00 0.00 +0.162 HD BRANCH 103 105 ATOM 105 C LIG 1 -9.564 -0.104 -3.604 0.00 0.00 +0.188 C ATOM 106 N LIG 1 -10.838 -0.180 -3.747 0.00 0.00 -0.269 NA ATOM 107 H LIG 1 -11.290 0.609 -3.287 0.00 0.00 +0.190 HD BRANCH 105 108 ATOM 108 N LIG 1 -8.798 -1.069 -4.146 0.00 0.00 -0.370 N ATOM 109 H LIG 1 -8.211 -1.513 -3.456 0.00 0.00 +0.159 HD ATOM 110 H LIG 1 -9.413 -1.767 -4.555 0.00 0.00 +0.159 HD ENDBRANCH 105 108 ENDBRANCH 103 105 ENDBRANCH 102 103 ENDBRANCH 101 102 ENDBRANCH 100 101 ENDBRANCH 6 100 BRANCH 1 111 ATOM 111 C LIG 1 -5.980 3.377 0.387 0.00 0.00 +0.034 C BRANCH 111 113 ATOM 112 C LIG 1 -8.480 3.569 0.594 0.00 0.00 +0.007 C ATOM 113 C LIG 1 -7.209 3.040 1.261 0.00 0.00 -0.015 C ATOM 114 C LIG 1 -7.102 3.615 2.676 0.00 0.00 +0.007 C ENDBRANCH 111 113 ENDBRANCH 1 111 TORSDOF 23