REMARK Name = BDB061536 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.059 0.327 -0.629 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -6.242 -1.202 -0.788 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -7.021 -1.697 -1.603 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -5.438 -2.055 -0.081 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -5.561 -3.024 -0.363 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -4.375 -1.730 0.869 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -3.054 -1.286 0.201 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -2.213 -0.641 0.827 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -2.838 -1.587 -1.119 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -2.127 -0.951 -1.482 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -2.558 -2.970 -1.554 0.00 0.00 +0.159 C ATOM 12 C LIG 1 -1.118 -2.909 -2.099 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -0.856 -2.297 -3.140 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -0.065 -3.401 -1.399 0.00 0.00 -0.302 N ATOM 15 H LIG 1 0.785 -2.979 -1.762 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 0.032 -3.867 -0.019 0.00 0.00 +0.159 C ATOM 17 C LIG 1 1.462 -3.686 0.556 0.00 0.00 +0.237 C ATOM 18 O LIG 1 1.606 -3.532 1.775 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 2.564 -3.718 -0.286 0.00 0.00 -0.288 N ATOM 20 C LIG 1 3.853 -3.265 0.248 0.00 0.00 +0.162 C ATOM 21 C LIG 1 4.885 -3.618 -0.833 0.00 0.00 +0.033 C ATOM 22 C LIG 1 4.048 -3.858 -2.083 0.00 0.00 +0.021 C ATOM 23 C LIG 1 3.809 -1.741 0.489 0.00 0.00 +0.234 C ATOM 24 O LIG 1 3.115 -0.987 -0.201 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 4.620 -1.152 1.417 0.00 0.00 -0.303 N ATOM 26 H LIG 1 4.386 -0.173 1.519 0.00 0.00 +0.149 HD ATOM 27 C LIG 1 5.414 -1.757 2.491 0.00 0.00 +0.156 C ATOM 28 C LIG 1 4.565 -2.448 3.552 0.00 0.00 +0.038 C ATOM 29 C LIG 1 6.535 -2.646 1.909 0.00 0.00 +0.234 C ATOM 30 O LIG 1 6.588 -3.858 2.106 0.00 0.00 -0.274 OA ATOM 31 N LIG 1 7.485 -2.068 1.113 0.00 0.00 -0.302 N ATOM 32 H LIG 1 8.113 -2.720 0.650 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 7.778 -0.639 0.905 0.00 0.00 +0.168 C ATOM 34 C LIG 1 8.438 -0.490 -0.482 0.00 0.00 +0.234 C ATOM 35 O LIG 1 8.896 -1.474 -1.073 0.00 0.00 -0.274 OA ATOM 36 N LIG 1 8.552 0.739 -1.059 0.00 0.00 -0.302 N ATOM 37 H LIG 1 8.968 0.695 -1.990 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 7.785 1.966 -0.797 0.00 0.00 +0.159 C ATOM 39 C LIG 1 7.218 2.445 -2.154 0.00 0.00 +0.234 C ATOM 40 O LIG 1 7.759 2.125 -3.219 0.00 0.00 -0.274 OA ATOM 41 N LIG 1 6.114 3.238 -2.211 0.00 0.00 -0.305 N ATOM 42 H LIG 1 5.920 3.557 -3.153 0.00 0.00 +0.149 HD ATOM 43 C LIG 1 5.327 3.835 -1.143 0.00 0.00 +0.200 C ATOM 44 C LIG 1 5.720 5.300 -0.902 0.00 0.00 +0.231 C ATOM 45 O LIG 1 6.823 5.745 -1.211 0.00 0.00 -0.274 OA ATOM 46 N LIG 1 4.822 6.109 -0.264 0.00 0.00 -0.305 N ATOM 47 H LIG 1 5.157 7.052 -0.089 0.00 0.00 +0.149 HD ATOM 48 C LIG 1 3.376 5.912 -0.231 0.00 0.00 +0.200 C ATOM 49 C LIG 1 2.680 7.078 0.476 0.00 0.00 +0.231 C ATOM 50 O LIG 1 3.220 7.683 1.403 0.00 0.00 -0.274 OA ATOM 51 N LIG 1 1.426 7.452 0.102 0.00 0.00 -0.302 N ATOM 52 H LIG 1 1.065 8.236 0.646 0.00 0.00 +0.150 HD ATOM 53 C LIG 1 0.631 7.091 -1.078 0.00 0.00 +0.168 C ATOM 54 C LIG 1 -0.349 5.934 -0.824 0.00 0.00 +0.101 C ATOM 55 S LIG 1 0.437 4.301 -1.050 0.00 0.00 -0.149 S ATOM 56 C LIG 1 -1.048 3.246 -0.896 0.00 0.00 +0.164 C ATOM 57 C LIG 1 -1.647 3.250 0.503 0.00 0.00 +0.223 C ATOM 58 O LIG 1 -1.008 3.594 1.500 0.00 0.00 -0.275 OA ATOM 59 N LIG 1 -2.930 2.830 0.714 0.00 0.00 -0.303 N ATOM 60 H LIG 1 -3.153 2.913 1.699 0.00 0.00 +0.149 HD ATOM 61 C LIG 1 -4.096 2.732 -0.182 0.00 0.00 +0.163 C ATOM 62 C LIG 1 -3.956 1.664 -1.288 0.00 0.00 +0.234 C ATOM 63 O LIG 1 -3.026 1.668 -2.096 0.00 0.00 -0.274 OA ATOM 64 C LIG 1 2.781 -4.472 -1.516 0.00 0.00 +0.109 C ATOM 65 N LIG 1 -4.876 0.672 -1.426 0.00 0.00 -0.302 N ATOM 66 H LIG 1 -4.662 0.056 -2.207 0.00 0.00 +0.150 HD ENDROOT BRANCH 53 67 ATOM 67 C LIG 1 -0.216 8.329 -1.438 0.00 0.00 +0.232 C ATOM 68 O LIG 1 -0.552 9.175 -0.613 0.00 0.00 -0.274 OA ATOM 69 N LIG 1 -0.667 8.395 -2.729 0.00 0.00 -0.328 N ATOM 70 H LIG 1 -0.270 7.840 -3.480 0.00 0.00 +0.145 HD ATOM 71 H LIG 1 -1.175 9.234 -2.987 0.00 0.00 +0.145 HD ENDBRANCH 53 67 BRANCH 61 72 ATOM 72 C LIG 1 -4.521 4.074 -0.803 0.00 0.00 +0.067 C BRANCH 72 73 ATOM 73 C LIG 1 -5.149 5.013 0.201 0.00 0.00 -0.045 A ATOM 74 C LIG 1 -4.365 5.932 0.914 0.00 0.00 +0.007 A ATOM 75 C LIG 1 -4.954 6.800 1.838 0.00 0.00 +0.045 A ATOM 76 C LIG 1 -6.325 6.744 2.058 0.00 0.00 +0.117 A ATOM 77 C LIG 1 -7.116 5.829 1.372 0.00 0.00 +0.045 A ATOM 78 C LIG 1 -6.530 4.971 0.441 0.00 0.00 +0.007 A BRANCH 76 79 ATOM 79 O LIG 1 -6.944 7.575 2.942 0.00 0.00 -0.507 OA ATOM 80 H LIG 1 -6.289 8.204 3.289 0.00 0.00 +0.292 HD ENDBRANCH 76 79 ENDBRANCH 72 73 ENDBRANCH 61 72 BRANCH 38 81 ATOM 81 C LIG 1 8.655 3.032 -0.120 0.00 0.00 +0.041 C BRANCH 81 82 ATOM 82 C LIG 1 9.767 3.595 -1.010 0.00 0.00 +0.098 C BRANCH 82 83 ATOM 83 C LIG 1 10.653 4.561 -0.250 0.00 0.00 +0.211 C ATOM 84 O LIG 1 10.499 4.881 0.922 0.00 0.00 -0.276 OA ATOM 85 N LIG 1 11.672 5.084 -0.996 0.00 0.00 -0.329 N ATOM 86 H LIG 1 11.906 4.731 -1.915 0.00 0.00 +0.145 HD ATOM 87 H LIG 1 12.337 5.676 -0.514 0.00 0.00 +0.145 HD ENDBRANCH 82 83 ENDBRANCH 81 82 ENDBRANCH 38 81 BRANCH 33 88 ATOM 88 C LIG 1 8.642 -0.098 2.040 0.00 0.00 +0.127 C BRANCH 88 89 ATOM 89 C LIG 1 10.111 -0.397 1.860 0.00 0.00 +0.213 C ATOM 90 O LIG 1 10.924 0.460 1.536 0.00 0.00 -0.276 OA ATOM 91 N LIG 1 10.483 -1.683 2.099 0.00 0.00 -0.329 N ATOM 92 H LIG 1 9.832 -2.425 2.324 0.00 0.00 +0.145 HD ATOM 93 H LIG 1 11.455 -1.924 1.955 0.00 0.00 +0.145 HD ENDBRANCH 88 89 ENDBRANCH 33 88 BRANCH 16 94 ATOM 94 C LIG 1 -0.509 -5.287 0.227 0.00 0.00 +0.032 C BRANCH 94 95 ATOM 95 C LIG 1 0.344 -6.424 -0.340 0.00 0.00 +0.003 C BRANCH 95 96 ATOM 96 C LIG 1 -0.214 -7.814 -0.015 0.00 0.00 +0.015 C BRANCH 96 97 ATOM 97 C LIG 1 -1.465 -8.168 -0.816 0.00 0.00 +0.077 C BRANCH 97 98 ATOM 98 N LIG 1 -1.915 -9.520 -0.497 0.00 0.00 -0.330 NA ATOM 99 H LIG 1 -2.075 -9.599 0.509 0.00 0.00 +0.118 HD ATOM 100 H LIG 1 -1.165 -10.179 -0.698 0.00 0.00 +0.118 HD ENDBRANCH 97 98 ENDBRANCH 96 97 ENDBRANCH 95 96 ENDBRANCH 94 95 ENDBRANCH 16 94 BRANCH 11 101 ATOM 101 C LIG 1 -3.535 -3.376 -2.666 0.00 0.00 +0.034 C BRANCH 101 102 ATOM 102 C LIG 1 -3.640 -4.901 -2.882 0.00 0.00 -0.015 C ATOM 103 C LIG 1 -4.877 -5.217 -3.730 0.00 0.00 +0.007 C ATOM 104 C LIG 1 -2.402 -5.490 -3.556 0.00 0.00 +0.007 C ENDBRANCH 101 102 ENDBRANCH 11 101 BRANCH 6 105 ATOM 105 C LIG 1 -4.147 -2.886 1.855 0.00 0.00 +0.033 C BRANCH 105 106 ATOM 106 C LIG 1 -5.389 -3.252 2.683 0.00 0.00 +0.023 C BRANCH 106 107 ATOM 107 C LIG 1 -5.866 -2.128 3.610 0.00 0.00 +0.115 C BRANCH 107 108 ATOM 108 N LIG 1 -7.122 -2.484 4.253 0.00 0.00 -0.356 N ATOM 109 H LIG 1 -7.888 -2.599 3.594 0.00 0.00 +0.162 HD BRANCH 108 110 ATOM 110 C LIG 1 -7.240 -3.411 5.229 0.00 0.00 +0.188 C ATOM 111 N LIG 1 -8.248 -4.203 5.241 0.00 0.00 -0.269 NA ATOM 112 H LIG 1 -8.181 -4.838 6.038 0.00 0.00 +0.190 HD BRANCH 110 113 ATOM 113 N LIG 1 -6.268 -3.413 6.159 0.00 0.00 -0.370 N ATOM 114 H LIG 1 -5.977 -2.472 6.390 0.00 0.00 +0.159 HD ATOM 115 H LIG 1 -6.502 -3.925 6.999 0.00 0.00 +0.159 HD ENDBRANCH 110 113 ENDBRANCH 108 110 ENDBRANCH 107 108 ENDBRANCH 106 107 ENDBRANCH 105 106 ENDBRANCH 6 105 BRANCH 1 116 ATOM 116 C LIG 1 -7.270 1.107 -1.160 0.00 0.00 +0.034 C BRANCH 116 118 ATOM 117 C LIG 1 -8.415 1.324 1.113 0.00 0.00 +0.007 C ATOM 118 C LIG 1 -8.573 0.930 -0.355 0.00 0.00 -0.015 C ATOM 119 C LIG 1 -9.680 1.766 -1.003 0.00 0.00 +0.007 C ENDBRANCH 116 118 ENDBRANCH 1 116 TORSDOF 24