REMARK Name = BDB061531 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.061 -3.824 -0.850 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -2.589 -4.747 -2.003 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -3.233 -4.836 -3.053 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -1.458 -5.497 -1.870 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -1.177 -5.975 -2.723 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -0.538 -5.584 -0.743 0.00 0.00 +0.159 C ATOM 7 C LIG 1 0.940 -5.473 -1.180 0.00 0.00 +0.237 C ATOM 8 O LIG 1 1.308 -5.914 -2.275 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 1.838 -4.986 -0.251 0.00 0.00 -0.288 N ATOM 10 C LIG 1 1.515 -4.166 0.925 0.00 0.00 +0.162 C ATOM 11 C LIG 1 2.768 -4.218 1.802 0.00 0.00 +0.033 C ATOM 12 C LIG 1 3.408 -5.539 1.389 0.00 0.00 +0.021 C ATOM 13 C LIG 1 1.018 -2.752 0.530 0.00 0.00 +0.234 C ATOM 14 O LIG 1 -0.115 -2.387 0.875 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 1.735 -1.893 -0.243 0.00 0.00 -0.300 N ATOM 16 H LIG 1 1.303 -0.978 -0.311 0.00 0.00 +0.150 HD ATOM 17 C LIG 1 3.127 -1.956 -0.720 0.00 0.00 +0.187 C ATOM 18 C LIG 1 4.004 -0.966 0.090 0.00 0.00 +0.236 C ATOM 19 O LIG 1 3.567 -0.338 1.055 0.00 0.00 -0.274 OA ATOM 20 N LIG 1 5.337 -0.919 -0.265 0.00 0.00 -0.302 N ATOM 21 H LIG 1 5.627 -1.514 -1.044 0.00 0.00 +0.150 HD ATOM 22 C LIG 1 6.348 -0.557 0.726 0.00 0.00 +0.168 C ATOM 23 C LIG 1 7.710 -0.222 0.083 0.00 0.00 +0.234 C ATOM 24 O LIG 1 8.620 -1.052 0.017 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 7.929 1.012 -0.447 0.00 0.00 -0.302 N ATOM 26 H LIG 1 8.840 1.096 -0.896 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 7.049 2.175 -0.524 0.00 0.00 +0.159 C ATOM 28 C LIG 1 6.151 2.082 -1.780 0.00 0.00 +0.234 C ATOM 29 O LIG 1 6.438 1.376 -2.746 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 5.013 2.836 -1.842 0.00 0.00 -0.305 N ATOM 31 H LIG 1 4.537 2.777 -2.737 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 4.483 3.798 -0.885 0.00 0.00 +0.200 C ATOM 33 C LIG 1 4.343 5.173 -1.550 0.00 0.00 +0.231 C ATOM 34 O LIG 1 4.138 5.298 -2.760 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 4.367 6.306 -0.781 0.00 0.00 -0.305 N ATOM 36 H LIG 1 4.360 7.131 -1.370 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 4.998 6.443 0.525 0.00 0.00 +0.200 C ATOM 38 C LIG 1 4.239 5.728 1.644 0.00 0.00 +0.231 C ATOM 39 O LIG 1 4.802 4.884 2.343 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 2.920 6.006 1.849 0.00 0.00 -0.302 N ATOM 41 H LIG 1 2.539 5.515 2.653 0.00 0.00 +0.150 HD ATOM 42 C LIG 1 2.211 7.226 1.449 0.00 0.00 +0.168 C ATOM 43 C LIG 1 0.779 6.928 0.991 0.00 0.00 +0.101 C ATOM 44 S LIG 1 -0.240 6.059 2.242 0.00 0.00 -0.149 S ATOM 45 C LIG 1 -1.567 5.503 1.124 0.00 0.00 +0.164 C ATOM 46 C LIG 1 -2.648 4.683 1.816 0.00 0.00 +0.223 C ATOM 47 O LIG 1 -2.691 4.476 3.030 0.00 0.00 -0.275 OA ATOM 48 N LIG 1 -3.628 4.112 1.048 0.00 0.00 -0.303 N ATOM 49 H LIG 1 -4.305 3.629 1.636 0.00 0.00 +0.149 HD ATOM 50 C LIG 1 -4.081 4.472 -0.309 0.00 0.00 +0.163 C ATOM 51 C LIG 1 -2.954 4.238 -1.342 0.00 0.00 +0.234 C ATOM 52 O LIG 1 -2.370 5.168 -1.895 0.00 0.00 -0.274 OA ATOM 53 N LIG 1 -2.529 2.960 -1.579 0.00 0.00 -0.303 N ATOM 54 H LIG 1 -1.749 2.891 -2.226 0.00 0.00 +0.149 HD ATOM 55 C LIG 1 -3.237 1.705 -1.309 0.00 0.00 +0.156 C ATOM 56 C LIG 1 -4.136 1.386 -2.495 0.00 0.00 +0.038 C ATOM 57 C LIG 1 -2.187 0.601 -1.083 0.00 0.00 +0.234 C ATOM 58 O LIG 1 -1.085 0.657 -1.651 0.00 0.00 -0.274 OA ATOM 59 N LIG 1 -2.436 -0.483 -0.299 0.00 0.00 -0.302 N ATOM 60 H LIG 1 -1.617 -1.093 -0.256 0.00 0.00 +0.150 HD ATOM 61 C LIG 1 -3.654 -1.038 0.314 0.00 0.00 +0.159 C ATOM 62 C LIG 1 -4.513 -1.749 -0.762 0.00 0.00 +0.234 C ATOM 63 O LIG 1 -5.625 -1.328 -1.091 0.00 0.00 -0.274 OA ATOM 64 C LIG 1 3.144 -5.612 -0.110 0.00 0.00 +0.109 C ATOM 65 N LIG 1 -4.033 -2.868 -1.375 0.00 0.00 -0.302 N ATOM 66 H LIG 1 -4.625 -3.222 -2.121 0.00 0.00 +0.150 HD ENDROOT BRANCH 42 67 ATOM 67 C LIG 1 2.381 8.276 2.569 0.00 0.00 +0.232 C ATOM 68 O LIG 1 3.491 8.591 2.998 0.00 0.00 -0.274 OA ATOM 69 N LIG 1 1.265 8.882 3.072 0.00 0.00 -0.328 N ATOM 70 H LIG 1 1.460 9.464 3.881 0.00 0.00 +0.145 HD ATOM 71 H LIG 1 0.422 8.322 3.165 0.00 0.00 +0.145 HD ENDBRANCH 42 67 BRANCH 17 72 ATOM 72 C LIG 1 3.204 -1.777 -2.246 0.00 0.00 +0.141 C ATOM 73 C LIG 1 3.000 -0.346 -2.722 0.00 0.00 +0.040 C BRANCH 72 74 ATOM 74 O LIG 1 4.470 -2.242 -2.722 0.00 0.00 -0.390 OA ATOM 75 H LIG 1 4.319 -3.104 -3.155 0.00 0.00 +0.210 HD ENDBRANCH 72 74 ENDBRANCH 17 72 BRANCH 61 76 ATOM 76 C LIG 1 -4.482 -0.059 1.157 0.00 0.00 +0.033 C BRANCH 76 77 ATOM 77 C LIG 1 -5.386 -0.804 2.148 0.00 0.00 +0.023 C BRANCH 77 78 ATOM 78 C LIG 1 -6.366 0.147 2.838 0.00 0.00 +0.115 C BRANCH 78 79 ATOM 79 N LIG 1 -7.225 -0.615 3.731 0.00 0.00 -0.356 N ATOM 80 H LIG 1 -7.668 -1.397 3.264 0.00 0.00 +0.162 HD BRANCH 79 81 ATOM 81 C LIG 1 -8.089 0.026 4.550 0.00 0.00 +0.188 C ATOM 82 N LIG 1 -8.152 1.294 4.709 0.00 0.00 -0.269 NA ATOM 83 H LIG 1 -8.904 1.516 5.363 0.00 0.00 +0.190 HD BRANCH 81 84 ATOM 84 N LIG 1 -8.878 -0.850 5.202 0.00 0.00 -0.370 N ATOM 85 H LIG 1 -8.388 -1.716 5.404 0.00 0.00 +0.159 HD ATOM 86 H LIG 1 -9.296 -0.480 6.049 0.00 0.00 +0.159 HD ENDBRANCH 81 84 ENDBRANCH 79 81 ENDBRANCH 78 79 ENDBRANCH 77 78 ENDBRANCH 76 77 ENDBRANCH 61 76 BRANCH 27 87 ATOM 87 C LIG 1 7.873 3.478 -0.606 0.00 0.00 +0.041 C BRANCH 87 88 ATOM 88 C LIG 1 8.670 3.780 0.666 0.00 0.00 +0.098 C BRANCH 88 89 ATOM 89 C LIG 1 9.963 2.999 0.755 0.00 0.00 +0.211 C ATOM 90 O LIG 1 10.408 2.286 -0.135 0.00 0.00 -0.276 OA ATOM 91 N LIG 1 10.629 3.143 1.937 0.00 0.00 -0.329 N ATOM 92 H LIG 1 10.461 3.931 2.551 0.00 0.00 +0.145 HD ATOM 93 H LIG 1 11.536 2.694 1.992 0.00 0.00 +0.145 HD ENDBRANCH 88 89 ENDBRANCH 87 88 ENDBRANCH 27 87 BRANCH 50 94 ATOM 94 C LIG 1 -4.662 5.899 -0.371 0.00 0.00 +0.067 C BRANCH 94 95 ATOM 95 C LIG 1 -5.752 6.011 -1.415 0.00 0.00 -0.045 A ATOM 96 C LIG 1 -5.438 6.297 -2.751 0.00 0.00 +0.007 A ATOM 97 C LIG 1 -6.443 6.358 -3.720 0.00 0.00 +0.045 A ATOM 98 C LIG 1 -7.763 6.125 -3.350 0.00 0.00 +0.117 A ATOM 99 C LIG 1 -8.093 5.840 -2.032 0.00 0.00 +0.045 A ATOM 100 C LIG 1 -7.091 5.782 -1.064 0.00 0.00 +0.007 A BRANCH 98 101 ATOM 101 O LIG 1 -8.773 6.160 -4.265 0.00 0.00 -0.507 OA ATOM 102 H LIG 1 -8.403 6.383 -5.133 0.00 0.00 +0.292 HD ENDBRANCH 98 101 ENDBRANCH 94 95 ENDBRANCH 50 94 BRANCH 22 103 ATOM 103 C LIG 1 6.530 -1.663 1.779 0.00 0.00 +0.127 C BRANCH 103 104 ATOM 104 C LIG 1 6.811 -3.021 1.175 0.00 0.00 +0.213 C ATOM 105 O LIG 1 5.948 -3.732 0.670 0.00 0.00 -0.276 OA ATOM 106 N LIG 1 8.118 -3.420 1.211 0.00 0.00 -0.329 N ATOM 107 H LIG 1 8.777 -2.681 0.961 0.00 0.00 +0.145 HD ATOM 108 H LIG 1 8.290 -4.270 0.685 0.00 0.00 +0.145 HD ENDBRANCH 103 104 ENDBRANCH 22 103 BRANCH 6 109 ATOM 109 C LIG 1 -0.751 -6.877 0.075 0.00 0.00 +0.032 C BRANCH 109 110 ATOM 110 C LIG 1 -0.205 -8.194 -0.506 0.00 0.00 +0.003 C BRANCH 110 111 ATOM 111 C LIG 1 -0.847 -8.706 -1.798 0.00 0.00 +0.015 C BRANCH 111 112 ATOM 112 C LIG 1 -2.350 -8.957 -1.672 0.00 0.00 +0.077 C BRANCH 112 113 ATOM 113 N LIG 1 -2.870 -9.563 -2.893 0.00 0.00 -0.330 NA ATOM 114 H LIG 1 -3.881 -9.675 -2.808 0.00 0.00 +0.118 HD ATOM 115 H LIG 1 -2.725 -8.927 -3.679 0.00 0.00 +0.118 HD ENDBRANCH 112 113 ENDBRANCH 111 112 ENDBRANCH 110 111 ENDBRANCH 109 110 ENDBRANCH 6 109 BRANCH 1 116 ATOM 116 C LIG 1 -3.617 -4.588 0.371 0.00 0.00 +0.034 C BRANCH 116 118 ATOM 117 C LIG 1 -5.993 -5.141 -0.434 0.00 0.00 +0.007 C ATOM 118 C LIG 1 -4.673 -5.684 0.112 0.00 0.00 -0.015 C ATOM 119 C LIG 1 -4.943 -6.436 1.421 0.00 0.00 +0.007 C ENDBRANCH 116 118 ENDBRANCH 1 116 TORSDOF 24