REMARK Name = BDB061478 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.129 2.352 -1.403 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -5.340 1.195 -2.049 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -4.978 1.256 -3.227 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -5.083 0.058 -1.354 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -4.627 -0.655 -1.914 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -5.113 -0.180 0.096 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -4.222 -1.397 0.453 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -4.460 -2.136 1.404 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -3.103 -1.529 -0.337 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -2.780 -0.759 -0.915 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -2.225 -2.705 -0.264 0.00 0.00 +0.163 C ATOM 12 C LIG 1 -0.778 -2.218 -0.503 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -0.552 -1.132 -1.044 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 0.285 -3.015 -0.161 0.00 0.00 -0.302 N ATOM 15 H LIG 1 1.192 -2.610 -0.391 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 0.256 -4.339 0.467 0.00 0.00 +0.159 C ATOM 17 C LIG 1 0.486 -4.304 2.003 0.00 0.00 +0.237 C ATOM 18 O LIG 1 -0.491 -4.533 2.729 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 1.706 -4.027 2.568 0.00 0.00 -0.288 N ATOM 20 C LIG 1 2.954 -3.583 1.937 0.00 0.00 +0.162 C ATOM 21 C LIG 1 3.708 -2.878 3.067 0.00 0.00 +0.033 C ATOM 22 C LIG 1 3.274 -3.647 4.308 0.00 0.00 +0.021 C ATOM 23 C LIG 1 3.788 -4.771 1.403 0.00 0.00 +0.234 C ATOM 24 O LIG 1 3.694 -5.908 1.873 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 4.658 -4.596 0.365 0.00 0.00 -0.302 N ATOM 26 H LIG 1 5.105 -5.481 0.146 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 5.431 -3.389 0.032 0.00 0.00 +0.159 C ATOM 28 C LIG 1 4.549 -2.240 -0.507 0.00 0.00 +0.234 C ATOM 29 O LIG 1 3.426 -2.461 -0.975 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 4.923 -0.936 -0.372 0.00 0.00 -0.302 N ATOM 31 H LIG 1 4.187 -0.351 -0.773 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 6.215 -0.209 -0.386 0.00 0.00 +0.169 C ATOM 33 C LIG 1 6.681 -0.017 -1.847 0.00 0.00 +0.234 C ATOM 34 O LIG 1 6.363 -0.804 -2.740 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 7.563 0.982 -2.156 0.00 0.00 -0.302 N ATOM 36 H LIG 1 7.721 1.024 -3.162 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 7.738 2.274 -1.477 0.00 0.00 +0.159 C ATOM 38 C LIG 1 7.050 3.331 -2.365 0.00 0.00 +0.234 C ATOM 39 O LIG 1 7.268 3.378 -3.580 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 6.226 4.274 -1.834 0.00 0.00 -0.305 N ATOM 41 H LIG 1 5.816 4.852 -2.558 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 5.493 4.203 -0.574 0.00 0.00 +0.200 C ATOM 43 C LIG 1 4.197 3.425 -0.831 0.00 0.00 +0.231 C ATOM 44 O LIG 1 4.204 2.197 -0.955 0.00 0.00 -0.274 OA ATOM 45 N LIG 1 3.032 4.094 -1.074 0.00 0.00 -0.305 N ATOM 46 H LIG 1 2.244 3.463 -1.169 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 2.757 5.514 -0.921 0.00 0.00 +0.200 C ATOM 48 C LIG 1 2.457 5.843 0.545 0.00 0.00 +0.231 C ATOM 49 O LIG 1 3.174 5.409 1.447 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 1.405 6.650 0.855 0.00 0.00 -0.302 N ATOM 51 H LIG 1 1.277 6.773 1.858 0.00 0.00 +0.150 HD ATOM 52 C LIG 1 0.269 7.067 0.020 0.00 0.00 +0.168 C ATOM 53 C LIG 1 -0.688 5.901 -0.279 0.00 0.00 +0.101 C ATOM 54 S LIG 1 -1.358 5.112 1.226 0.00 0.00 -0.149 S ATOM 55 C LIG 1 -2.150 3.684 0.436 0.00 0.00 +0.164 C ATOM 56 C LIG 1 -3.275 3.159 1.301 0.00 0.00 +0.223 C ATOM 57 O LIG 1 -3.080 2.312 2.175 0.00 0.00 -0.275 OA ATOM 58 N LIG 1 -4.566 3.549 1.105 0.00 0.00 -0.303 N ATOM 59 H LIG 1 -5.154 3.170 1.842 0.00 0.00 +0.149 HD ATOM 60 C LIG 1 -5.142 4.673 0.351 0.00 0.00 +0.163 C ATOM 61 C LIG 1 -4.888 4.568 -1.173 0.00 0.00 +0.234 C ATOM 62 O LIG 1 -4.144 5.348 -1.772 0.00 0.00 -0.274 OA ATOM 63 C LIG 1 1.815 -3.959 4.021 0.00 0.00 +0.109 C ATOM 64 N LIG 1 -5.511 3.586 -1.891 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -5.249 3.572 -2.872 0.00 0.00 +0.150 HD ENDROOT BRANCH 52 66 ATOM 66 C LIG 1 -0.444 8.258 0.701 0.00 0.00 +0.232 C ATOM 67 O LIG 1 -0.055 8.757 1.754 0.00 0.00 -0.274 OA ATOM 68 N LIG 1 -1.512 8.803 0.045 0.00 0.00 -0.328 N ATOM 69 H LIG 1 -2.034 8.315 -0.671 0.00 0.00 +0.145 HD ATOM 70 H LIG 1 -2.001 9.545 0.538 0.00 0.00 +0.145 HD ENDBRANCH 52 66 BRANCH 37 71 ATOM 71 C LIG 1 9.239 2.581 -1.391 0.00 0.00 +0.033 C BRANCH 71 72 ATOM 72 C LIG 1 9.605 3.780 -0.509 0.00 0.00 +0.023 C BRANCH 72 73 ATOM 73 C LIG 1 9.552 3.452 0.985 0.00 0.00 +0.115 C BRANCH 73 74 ATOM 74 N LIG 1 9.954 4.590 1.803 0.00 0.00 -0.356 N ATOM 75 H LIG 1 9.379 4.602 2.649 0.00 0.00 +0.162 HD BRANCH 74 76 ATOM 76 C LIG 1 11.232 4.731 2.227 0.00 0.00 +0.188 C ATOM 77 N LIG 1 11.492 4.788 3.480 0.00 0.00 -0.269 NA ATOM 78 H LIG 1 12.497 4.889 3.621 0.00 0.00 +0.190 HD BRANCH 76 79 ATOM 79 N LIG 1 12.156 4.842 1.255 0.00 0.00 -0.370 N ATOM 80 H LIG 1 13.043 5.221 1.561 0.00 0.00 +0.159 HD ATOM 81 H LIG 1 11.791 5.378 0.473 0.00 0.00 +0.159 HD ENDBRANCH 76 79 ENDBRANCH 74 76 ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 71 72 ENDBRANCH 37 71 BRANCH 60 82 ATOM 82 C LIG 1 -4.762 6.051 0.921 0.00 0.00 +0.067 C BRANCH 82 83 ATOM 83 C LIG 1 -5.886 7.058 0.766 0.00 0.00 -0.045 A ATOM 84 C LIG 1 -6.750 7.328 1.837 0.00 0.00 +0.007 A ATOM 85 C LIG 1 -7.809 8.231 1.687 0.00 0.00 +0.045 A ATOM 86 C LIG 1 -8.003 8.860 0.462 0.00 0.00 +0.117 A ATOM 87 C LIG 1 -7.159 8.605 -0.609 0.00 0.00 +0.045 A ATOM 88 C LIG 1 -6.100 7.711 -0.458 0.00 0.00 +0.007 A BRANCH 86 89 ATOM 89 O LIG 1 -9.021 9.749 0.270 0.00 0.00 -0.507 OA ATOM 90 H LIG 1 -9.507 9.848 1.103 0.00 0.00 +0.292 HD ENDBRANCH 86 89 ENDBRANCH 82 83 ENDBRANCH 60 82 BRANCH 27 91 ATOM 91 C LIG 1 6.522 -3.745 -0.991 0.00 0.00 +0.032 C BRANCH 91 92 ATOM 92 C LIG 1 7.670 -4.551 -0.365 0.00 0.00 +0.003 C BRANCH 92 93 ATOM 93 C LIG 1 8.745 -4.953 -1.384 0.00 0.00 +0.015 C BRANCH 93 94 ATOM 94 C LIG 1 8.279 -5.953 -2.445 0.00 0.00 +0.077 C BRANCH 94 95 ATOM 95 N LIG 1 7.833 -7.200 -1.831 0.00 0.00 -0.330 NA ATOM 96 H LIG 1 7.472 -7.818 -2.558 0.00 0.00 +0.118 HD ATOM 97 H LIG 1 8.639 -7.681 -1.438 0.00 0.00 +0.118 HD ENDBRANCH 94 95 ENDBRANCH 93 94 ENDBRANCH 92 93 ENDBRANCH 91 92 ENDBRANCH 27 91 BRANCH 32 98 ATOM 98 C LIG 1 7.368 -0.714 0.487 0.00 0.00 +0.152 C BRANCH 98 99 ATOM 99 C LIG 1 7.585 0.139 1.710 0.00 0.00 +0.307 C ATOM 100 O LIG 1 7.168 1.276 1.852 0.00 0.00 -0.251 OA BRANCH 99 101 ATOM 101 O LIG 1 8.369 -0.456 2.637 0.00 0.00 -0.481 OA ATOM 102 H LIG 1 8.709 -1.341 2.400 0.00 0.00 +0.295 HD ENDBRANCH 99 101 ENDBRANCH 98 99 ENDBRANCH 32 98 BRANCH 16 103 ATOM 103 C LIG 1 1.091 -5.330 -0.344 0.00 0.00 +0.033 C BRANCH 103 104 ATOM 104 C LIG 1 1.063 -6.771 0.171 0.00 0.00 +0.023 C BRANCH 104 105 ATOM 105 C LIG 1 -0.305 -7.427 0.005 0.00 0.00 +0.115 C BRANCH 105 106 ATOM 106 N LIG 1 -0.231 -8.831 0.376 0.00 0.00 -0.356 N ATOM 107 H LIG 1 0.553 -9.315 -0.045 0.00 0.00 +0.162 HD BRANCH 106 108 ATOM 108 C LIG 1 -1.357 -9.581 0.402 0.00 0.00 +0.188 C ATOM 109 N LIG 1 -2.541 -9.127 0.232 0.00 0.00 -0.269 NA ATOM 110 H LIG 1 -3.221 -9.883 0.282 0.00 0.00 +0.190 HD BRANCH 108 111 ATOM 111 N LIG 1 -1.080 -10.877 0.643 0.00 0.00 -0.370 N ATOM 112 H LIG 1 -0.318 -10.980 1.304 0.00 0.00 +0.159 HD ATOM 113 H LIG 1 -1.883 -11.413 0.944 0.00 0.00 +0.159 HD ENDBRANCH 108 111 ENDBRANCH 106 108 ENDBRANCH 105 106 ENDBRANCH 104 105 ENDBRANCH 103 104 ENDBRANCH 16 103 BRANCH 11 114 ATOM 114 C LIG 1 -2.636 -3.726 -1.348 0.00 0.00 +0.067 C BRANCH 114 115 ATOM 115 C LIG 1 -3.906 -4.487 -1.037 0.00 0.00 -0.045 A ATOM 116 C LIG 1 -5.073 -4.294 -1.791 0.00 0.00 +0.007 A ATOM 117 C LIG 1 -6.242 -5.006 -1.494 0.00 0.00 +0.045 A ATOM 118 C LIG 1 -6.241 -5.919 -0.448 0.00 0.00 +0.117 A ATOM 119 C LIG 1 -5.094 -6.136 0.298 0.00 0.00 +0.045 A ATOM 120 C LIG 1 -3.931 -5.422 0.008 0.00 0.00 +0.007 A BRANCH 118 121 ATOM 121 O LIG 1 -7.361 -6.626 -0.111 0.00 0.00 -0.507 OA ATOM 122 H LIG 1 -8.151 -6.171 -0.458 0.00 0.00 +0.292 HD ENDBRANCH 118 121 ENDBRANCH 114 115 ENDBRANCH 11 114 BRANCH 6 123 ATOM 123 C LIG 1 -6.537 -0.366 0.645 0.00 0.00 +0.033 C BRANCH 123 124 ATOM 124 C LIG 1 -7.299 -1.509 -0.031 0.00 0.00 +0.023 C BRANCH 124 125 ATOM 125 C LIG 1 -8.691 -1.678 0.572 0.00 0.00 +0.115 C BRANCH 125 126 ATOM 126 N LIG 1 -9.313 -2.876 0.039 0.00 0.00 -0.356 N ATOM 127 H LIG 1 -10.101 -2.690 -0.570 0.00 0.00 +0.162 HD BRANCH 126 128 ATOM 128 C LIG 1 -9.320 -4.075 0.658 0.00 0.00 +0.188 C ATOM 129 N LIG 1 -10.172 -5.005 0.397 0.00 0.00 -0.269 NA ATOM 130 H LIG 1 -10.824 -4.679 -0.316 0.00 0.00 +0.190 HD BRANCH 128 131 ATOM 131 N LIG 1 -8.391 -4.289 1.604 0.00 0.00 -0.370 N ATOM 132 H LIG 1 -7.443 -4.063 1.317 0.00 0.00 +0.159 HD ATOM 133 H LIG 1 -8.412 -5.261 1.901 0.00 0.00 +0.159 HD ENDBRANCH 128 131 ENDBRANCH 126 128 ENDBRANCH 125 126 ENDBRANCH 124 125 ENDBRANCH 123 124 ENDBRANCH 6 123 BRANCH 1 134 ATOM 134 C LIG 1 -7.600 2.223 -1.834 0.00 0.00 +0.034 C BRANCH 134 136 ATOM 135 C LIG 1 -9.996 2.521 -1.125 0.00 0.00 +0.007 C ATOM 136 C LIG 1 -8.582 3.108 -1.037 0.00 0.00 -0.015 C ATOM 137 C LIG 1 -8.614 4.552 -1.542 0.00 0.00 +0.007 C ENDBRANCH 134 136 ENDBRANCH 1 134 TORSDOF 35