REMARK Name = BDB061540 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.380 1.784 0.202 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -4.554 0.554 1.126 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -4.798 0.749 2.328 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -4.611 -0.747 0.742 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -4.766 -1.305 1.575 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -4.137 -1.545 -0.397 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -2.606 -1.603 -0.311 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -1.931 -0.631 -0.673 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -1.933 -2.628 0.281 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -0.935 -2.464 0.210 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -2.319 -4.011 0.566 0.00 0.00 +0.159 C ATOM 12 C LIG 1 -2.621 -4.693 -0.786 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -3.621 -4.400 -1.446 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -1.701 -5.545 -1.327 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -1.964 -5.897 -2.246 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -0.703 -6.370 -0.626 0.00 0.00 +0.159 C ATOM 17 C LIG 1 0.282 -6.871 -1.708 0.00 0.00 +0.237 C ATOM 18 O LIG 1 -0.152 -7.212 -2.814 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 1.627 -6.962 -1.414 0.00 0.00 -0.288 N ATOM 20 C LIG 1 2.273 -6.718 -0.126 0.00 0.00 +0.162 C ATOM 21 C LIG 1 3.482 -7.660 -0.141 0.00 0.00 +0.033 C ATOM 22 C LIG 1 3.853 -7.758 -1.615 0.00 0.00 +0.021 C ATOM 23 C LIG 1 2.685 -5.245 0.115 0.00 0.00 +0.234 C ATOM 24 O LIG 1 2.288 -4.627 1.104 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 3.602 -4.717 -0.758 0.00 0.00 -0.300 N ATOM 26 H LIG 1 3.620 -5.038 -1.723 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 4.397 -3.505 -0.456 0.00 0.00 +0.187 C ATOM 28 C LIG 1 4.997 -3.053 -1.812 0.00 0.00 +0.236 C ATOM 29 O LIG 1 4.962 -3.816 -2.785 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 5.554 -1.819 -1.980 0.00 0.00 -0.302 N ATOM 31 H LIG 1 5.808 -1.603 -2.938 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 5.940 -0.813 -0.976 0.00 0.00 +0.168 C ATOM 33 C LIG 1 5.669 0.615 -1.508 0.00 0.00 +0.234 C ATOM 34 O LIG 1 5.471 0.821 -2.710 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 5.684 1.676 -0.641 0.00 0.00 -0.302 N ATOM 36 H LIG 1 5.678 2.575 -1.122 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 5.768 1.690 0.820 0.00 0.00 +0.159 C ATOM 38 C LIG 1 4.648 2.391 1.639 0.00 0.00 +0.234 C ATOM 39 O LIG 1 4.500 2.088 2.830 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 3.882 3.417 1.192 0.00 0.00 -0.305 N ATOM 41 H LIG 1 3.223 3.710 1.905 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 3.568 3.854 -0.156 0.00 0.00 +0.200 C ATOM 43 C LIG 1 4.612 4.848 -0.665 0.00 0.00 +0.231 C ATOM 44 O LIG 1 5.553 4.454 -1.359 0.00 0.00 -0.274 OA ATOM 45 N LIG 1 4.567 6.154 -0.290 0.00 0.00 -0.303 N ATOM 46 H LIG 1 5.316 6.723 -0.680 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 3.579 6.891 0.509 0.00 0.00 +0.156 C ATOM 48 C LIG 1 4.006 6.939 1.969 0.00 0.00 +0.038 C ATOM 49 C LIG 1 3.525 8.316 -0.084 0.00 0.00 +0.234 C ATOM 50 O LIG 1 4.486 8.757 -0.731 0.00 0.00 -0.274 OA ATOM 51 N LIG 1 2.460 9.147 0.059 0.00 0.00 -0.302 N ATOM 52 H LIG 1 2.713 10.067 -0.284 0.00 0.00 +0.150 HD ATOM 53 C LIG 1 1.221 9.117 0.861 0.00 0.00 +0.168 C ATOM 54 C LIG 1 0.526 7.758 0.918 0.00 0.00 +0.101 C ATOM 55 S LIG 1 -1.292 7.838 1.156 0.00 0.00 -0.149 S ATOM 56 C LIG 1 -1.656 6.067 1.481 0.00 0.00 +0.164 C ATOM 57 C LIG 1 -0.837 5.161 0.578 0.00 0.00 +0.223 C ATOM 58 O LIG 1 0.322 4.843 0.856 0.00 0.00 -0.275 OA ATOM 59 N LIG 1 -1.341 4.800 -0.639 0.00 0.00 -0.303 N ATOM 60 H LIG 1 -0.632 4.278 -1.154 0.00 0.00 +0.149 HD ATOM 61 C LIG 1 -2.679 4.207 -0.847 0.00 0.00 +0.163 C ATOM 62 C LIG 1 -2.375 2.717 -1.096 0.00 0.00 +0.234 C ATOM 63 O LIG 1 -1.363 2.408 -1.735 0.00 0.00 -0.274 OA ATOM 64 C LIG 1 2.513 -7.669 -2.329 0.00 0.00 +0.109 C ATOM 65 N LIG 1 -3.196 1.732 -0.653 0.00 0.00 -0.302 N ATOM 66 H LIG 1 -2.749 0.822 -0.805 0.00 0.00 +0.150 HD ENDROOT BRANCH 53 67 ATOM 67 C LIG 1 1.471 9.723 2.261 0.00 0.00 +0.232 C ATOM 68 O LIG 1 2.580 10.014 2.697 0.00 0.00 -0.274 OA ATOM 69 N LIG 1 0.358 9.955 3.008 0.00 0.00 -0.328 N ATOM 70 H LIG 1 0.477 10.357 3.931 0.00 0.00 +0.145 HD ATOM 71 H LIG 1 -0.563 9.626 2.742 0.00 0.00 +0.145 HD ENDBRANCH 53 67 BRANCH 27 72 ATOM 72 C LIG 1 5.434 -3.852 0.644 0.00 0.00 +0.141 C ATOM 73 C LIG 1 6.605 -4.706 0.171 0.00 0.00 +0.040 C BRANCH 72 74 ATOM 74 O LIG 1 5.935 -2.686 1.299 0.00 0.00 -0.390 OA ATOM 75 H LIG 1 6.356 -2.979 2.131 0.00 0.00 +0.210 HD ENDBRANCH 72 74 ENDBRANCH 27 72 BRANCH 37 76 ATOM 76 C LIG 1 7.151 2.134 1.335 0.00 0.00 +0.041 C BRANCH 76 77 ATOM 77 C LIG 1 7.644 3.471 0.802 0.00 0.00 +0.098 C BRANCH 77 78 ATOM 78 C LIG 1 9.027 3.791 1.331 0.00 0.00 +0.211 C ATOM 79 O LIG 1 9.626 3.141 2.181 0.00 0.00 -0.276 OA ATOM 80 N LIG 1 9.583 4.921 0.796 0.00 0.00 -0.329 N ATOM 81 H LIG 1 10.546 5.109 1.050 0.00 0.00 +0.145 HD ATOM 82 H LIG 1 9.234 5.315 -0.066 0.00 0.00 +0.145 HD ENDBRANCH 77 78 ENDBRANCH 76 77 ENDBRANCH 37 76 BRANCH 61 83 ATOM 83 C LIG 1 -3.344 4.786 -2.102 0.00 0.00 +0.067 C BRANCH 83 84 ATOM 84 C LIG 1 -3.826 6.205 -1.898 0.00 0.00 -0.045 A ATOM 85 C LIG 1 -5.000 6.468 -1.175 0.00 0.00 +0.007 A ATOM 86 C LIG 1 -5.433 7.781 -0.986 0.00 0.00 +0.045 A ATOM 87 C LIG 1 -4.700 8.832 -1.519 0.00 0.00 +0.117 A ATOM 88 C LIG 1 -3.532 8.593 -2.237 0.00 0.00 +0.045 A ATOM 89 C LIG 1 -3.094 7.281 -2.420 0.00 0.00 +0.007 A BRANCH 87 90 ATOM 90 O LIG 1 -5.159 10.101 -1.320 0.00 0.00 -0.507 OA ATOM 91 H LIG 1 -4.673 10.694 -1.916 0.00 0.00 +0.292 HD ENDBRANCH 87 90 ENDBRANCH 83 84 ENDBRANCH 61 83 BRANCH 32 92 ATOM 92 C LIG 1 7.424 -0.995 -0.622 0.00 0.00 +0.127 C BRANCH 92 93 ATOM 93 C LIG 1 8.343 -0.267 -1.577 0.00 0.00 +0.213 C ATOM 94 O LIG 1 8.780 0.860 -1.367 0.00 0.00 -0.276 OA ATOM 95 N LIG 1 8.637 -0.927 -2.732 0.00 0.00 -0.329 N ATOM 96 H LIG 1 8.656 -1.942 -2.757 0.00 0.00 +0.145 HD ATOM 97 H LIG 1 9.299 -0.450 -3.332 0.00 0.00 +0.145 HD ENDBRANCH 92 93 ENDBRANCH 32 92 BRANCH 16 98 ATOM 98 C LIG 1 -1.443 -7.555 0.034 0.00 0.00 +0.032 C BRANCH 98 99 ATOM 99 C LIG 1 -0.623 -8.324 1.070 0.00 0.00 +0.003 C BRANCH 99 100 ATOM 100 C LIG 1 -1.440 -9.386 1.813 0.00 0.00 +0.015 C BRANCH 100 101 ATOM 101 C LIG 1 -1.826 -10.574 0.932 0.00 0.00 +0.077 C BRANCH 101 102 ATOM 102 N LIG 1 -2.533 -11.571 1.725 0.00 0.00 -0.330 NA ATOM 103 H LIG 1 -3.426 -11.191 2.041 0.00 0.00 +0.118 HD ATOM 104 H LIG 1 -2.763 -12.372 1.133 0.00 0.00 +0.118 HD ENDBRANCH 101 102 ENDBRANCH 100 101 ENDBRANCH 99 100 ENDBRANCH 98 99 ENDBRANCH 16 98 BRANCH 11 105 ATOM 105 C LIG 1 -3.425 -4.232 1.607 0.00 0.00 +0.034 C BRANCH 105 106 ATOM 106 C LIG 1 -3.000 -4.132 3.093 0.00 0.00 -0.015 C ATOM 107 C LIG 1 -1.966 -5.191 3.482 0.00 0.00 +0.007 C ATOM 108 C LIG 1 -2.510 -2.737 3.479 0.00 0.00 +0.007 C ENDBRANCH 105 106 ENDBRANCH 11 105 BRANCH 6 109 ATOM 109 C LIG 1 -4.637 -1.151 -1.789 0.00 0.00 +0.033 C BRANCH 109 110 ATOM 110 C LIG 1 -6.153 -1.308 -1.954 0.00 0.00 +0.023 C BRANCH 110 111 ATOM 111 C LIG 1 -6.598 -2.765 -2.116 0.00 0.00 +0.115 C BRANCH 111 112 ATOM 112 N LIG 1 -8.033 -2.840 -2.348 0.00 0.00 -0.356 N ATOM 113 H LIG 1 -8.293 -2.469 -3.259 0.00 0.00 +0.162 HD BRANCH 112 114 ATOM 114 C LIG 1 -8.967 -2.476 -1.443 0.00 0.00 +0.188 C ATOM 115 N LIG 1 -10.007 -1.825 -1.813 0.00 0.00 -0.269 NA ATOM 116 H LIG 1 -10.600 -1.628 -1.004 0.00 0.00 +0.190 HD BRANCH 114 117 ATOM 117 N LIG 1 -8.738 -2.870 -0.175 0.00 0.00 -0.370 N ATOM 118 H LIG 1 -8.306 -3.787 -0.147 0.00 0.00 +0.159 HD ATOM 119 H LIG 1 -9.561 -2.854 0.415 0.00 0.00 +0.159 HD ENDBRANCH 114 117 ENDBRANCH 112 114 ENDBRANCH 111 112 ENDBRANCH 110 111 ENDBRANCH 109 110 ENDBRANCH 6 109 BRANCH 1 120 ATOM 120 C LIG 1 -5.650 2.088 -0.610 0.00 0.00 +0.034 C BRANCH 120 122 ATOM 121 C LIG 1 -7.013 3.190 1.240 0.00 0.00 +0.007 C ATOM 122 C LIG 1 -6.974 2.089 0.180 0.00 0.00 -0.015 C ATOM 123 C LIG 1 -8.147 2.254 -0.787 0.00 0.00 +0.007 C ENDBRANCH 120 122 ENDBRANCH 1 120 TORSDOF 26