REMARK Name = BDB061534 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.418 -3.325 -2.370 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -1.264 -2.988 -3.361 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -1.522 -2.580 -4.498 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 0.055 -3.065 -3.031 0.00 0.00 -0.303 N ATOM 5 H LIG 1 0.615 -2.920 -3.867 0.00 0.00 +0.149 HD ATOM 6 C LIG 1 0.824 -3.594 -1.881 0.00 0.00 +0.156 C ATOM 7 C LIG 1 0.235 -3.159 -0.543 0.00 0.00 +0.038 C ATOM 8 C LIG 1 1.037 -5.122 -2.030 0.00 0.00 +0.236 C ATOM 9 O LIG 1 0.391 -5.766 -2.867 0.00 0.00 -0.274 OA ATOM 10 N LIG 1 1.923 -5.777 -1.207 0.00 0.00 -0.288 N ATOM 11 C LIG 1 2.958 -5.241 -0.311 0.00 0.00 +0.162 C ATOM 12 C LIG 1 3.244 -6.434 0.608 0.00 0.00 +0.033 C ATOM 13 C LIG 1 3.107 -7.632 -0.320 0.00 0.00 +0.021 C ATOM 14 C LIG 1 4.239 -4.820 -1.065 0.00 0.00 +0.234 C ATOM 15 O LIG 1 4.311 -4.782 -2.291 0.00 0.00 -0.274 OA ATOM 16 N LIG 1 5.346 -4.486 -0.332 0.00 0.00 -0.300 N ATOM 17 H LIG 1 6.152 -4.435 -0.958 0.00 0.00 +0.150 HD ATOM 18 C LIG 1 5.402 -3.365 0.637 0.00 0.00 +0.187 C ATOM 19 C LIG 1 6.884 -2.895 0.656 0.00 0.00 +0.236 C ATOM 20 O LIG 1 7.773 -3.559 0.116 0.00 0.00 -0.274 OA ATOM 21 N LIG 1 7.215 -1.767 1.347 0.00 0.00 -0.302 N ATOM 22 H LIG 1 8.230 -1.675 1.429 0.00 0.00 +0.150 HD ATOM 23 C LIG 1 6.606 -0.460 1.088 0.00 0.00 +0.168 C ATOM 24 C LIG 1 7.646 0.396 0.327 0.00 0.00 +0.234 C ATOM 25 O LIG 1 8.857 0.230 0.483 0.00 0.00 -0.274 OA ATOM 26 N LIG 1 7.256 1.407 -0.500 0.00 0.00 -0.302 N ATOM 27 H LIG 1 8.063 1.843 -0.933 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 6.019 1.564 -1.281 0.00 0.00 +0.159 C ATOM 29 C LIG 1 4.816 1.833 -0.346 0.00 0.00 +0.234 C ATOM 30 O LIG 1 3.884 1.033 -0.220 0.00 0.00 -0.274 OA ATOM 31 N LIG 1 4.843 2.946 0.449 0.00 0.00 -0.305 N ATOM 32 H LIG 1 4.017 3.048 1.035 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 5.698 4.121 0.332 0.00 0.00 +0.200 C ATOM 34 C LIG 1 4.918 5.243 -0.346 0.00 0.00 +0.231 C ATOM 35 O LIG 1 4.795 5.282 -1.568 0.00 0.00 -0.274 OA ATOM 36 N LIG 1 4.268 6.174 0.408 0.00 0.00 -0.305 N ATOM 37 H LIG 1 3.675 6.767 -0.159 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 4.085 6.190 1.847 0.00 0.00 +0.200 C ATOM 39 C LIG 1 2.966 5.230 2.232 0.00 0.00 +0.231 C ATOM 40 O LIG 1 3.196 4.034 2.424 0.00 0.00 -0.274 OA ATOM 41 N LIG 1 1.679 5.665 2.272 0.00 0.00 -0.302 N ATOM 42 H LIG 1 1.048 4.959 2.640 0.00 0.00 +0.150 HD ATOM 43 C LIG 1 1.177 7.043 2.185 0.00 0.00 +0.168 C ATOM 44 C LIG 1 -0.270 7.067 1.667 0.00 0.00 +0.101 C ATOM 45 S LIG 1 -0.314 6.659 -0.125 0.00 0.00 -0.149 S ATOM 46 C LIG 1 -1.322 5.132 -0.075 0.00 0.00 +0.164 C ATOM 47 C LIG 1 -2.763 5.384 0.334 0.00 0.00 +0.223 C ATOM 48 O LIG 1 -3.108 6.373 0.985 0.00 0.00 -0.275 OA ATOM 49 N LIG 1 -3.730 4.460 0.078 0.00 0.00 -0.303 N ATOM 50 H LIG 1 -4.639 4.824 0.348 0.00 0.00 +0.149 HD ATOM 51 C LIG 1 -3.778 3.354 -0.885 0.00 0.00 +0.163 C ATOM 52 C LIG 1 -2.779 2.236 -0.532 0.00 0.00 +0.234 C ATOM 53 O LIG 1 -1.617 2.244 -0.946 0.00 0.00 -0.274 OA ATOM 54 N LIG 1 -3.119 1.224 0.312 0.00 0.00 -0.302 N ATOM 55 H LIG 1 -2.319 0.645 0.536 0.00 0.00 +0.150 HD ATOM 56 C LIG 1 -4.355 0.961 1.062 0.00 0.00 +0.159 C ATOM 57 C LIG 1 -5.533 0.691 0.098 0.00 0.00 +0.234 C ATOM 58 O LIG 1 -6.548 1.391 0.095 0.00 0.00 -0.274 OA ATOM 59 N LIG 1 -5.463 -0.342 -0.787 0.00 0.00 -0.302 N ATOM 60 H LIG 1 -6.260 -0.392 -1.419 0.00 0.00 +0.150 HD ATOM 61 C LIG 1 -4.497 -1.442 -0.922 0.00 0.00 +0.159 C ATOM 62 C LIG 1 -4.586 -1.928 -2.385 0.00 0.00 +0.234 C ATOM 63 O LIG 1 -5.524 -1.573 -3.107 0.00 0.00 -0.274 OA ATOM 64 C LIG 1 1.966 -7.232 -1.242 0.00 0.00 +0.109 C ATOM 65 N LIG 1 -3.664 -2.768 -2.909 0.00 0.00 -0.302 N ATOM 66 H LIG 1 -3.781 -2.888 -3.913 0.00 0.00 +0.150 HD ENDROOT BRANCH 43 67 ATOM 67 C LIG 1 1.258 7.696 3.585 0.00 0.00 +0.232 C ATOM 68 O LIG 1 1.714 7.128 4.574 0.00 0.00 -0.274 OA ATOM 69 N LIG 1 0.851 8.998 3.672 0.00 0.00 -0.328 N ATOM 70 H LIG 1 0.598 9.569 2.875 0.00 0.00 +0.145 HD ATOM 71 H LIG 1 0.961 9.461 4.570 0.00 0.00 +0.145 HD ENDBRANCH 43 67 BRANCH 18 72 ATOM 72 C LIG 1 4.917 -3.721 2.064 0.00 0.00 +0.141 C ATOM 73 C LIG 1 5.914 -4.528 2.897 0.00 0.00 +0.040 C BRANCH 72 74 ATOM 74 O LIG 1 4.535 -2.530 2.759 0.00 0.00 -0.390 OA ATOM 75 H LIG 1 4.514 -2.723 3.713 0.00 0.00 +0.210 HD ENDBRANCH 72 74 ENDBRANCH 18 72 BRANCH 51 76 ATOM 76 C LIG 1 -3.646 3.777 -2.364 0.00 0.00 +0.067 C BRANCH 76 77 ATOM 77 C LIG 1 -4.697 4.785 -2.783 0.00 0.00 -0.045 A ATOM 78 C LIG 1 -6.050 4.416 -2.835 0.00 0.00 +0.007 A ATOM 79 C LIG 1 -7.021 5.357 -3.179 0.00 0.00 +0.045 A ATOM 80 C LIG 1 -6.642 6.658 -3.488 0.00 0.00 +0.117 A ATOM 81 C LIG 1 -5.304 7.038 -3.454 0.00 0.00 +0.045 A ATOM 82 C LIG 1 -4.330 6.102 -3.099 0.00 0.00 +0.007 A BRANCH 80 83 ATOM 83 O LIG 1 -7.624 7.545 -3.817 0.00 0.00 -0.507 OA ATOM 84 H LIG 1 -7.212 8.401 -4.012 0.00 0.00 +0.292 HD ENDBRANCH 80 83 ENDBRANCH 76 77 ENDBRANCH 51 76 BRANCH 61 85 ATOM 85 C LIG 1 -4.795 -2.537 0.109 0.00 0.00 +0.033 C BRANCH 85 86 ATOM 86 C LIG 1 -6.129 -3.264 -0.113 0.00 0.00 +0.023 C BRANCH 86 87 ATOM 87 C LIG 1 -6.478 -4.196 1.049 0.00 0.00 +0.115 C BRANCH 87 88 ATOM 88 N LIG 1 -7.016 -3.431 2.165 0.00 0.00 -0.356 N ATOM 89 H LIG 1 -6.647 -2.496 2.267 0.00 0.00 +0.162 HD BRANCH 88 90 ATOM 90 C LIG 1 -7.304 -4.024 3.346 0.00 0.00 +0.188 C ATOM 91 N LIG 1 -7.237 -5.286 3.578 0.00 0.00 -0.269 NA ATOM 92 H LIG 1 -7.498 -5.476 4.544 0.00 0.00 +0.190 HD BRANCH 90 93 ATOM 93 N LIG 1 -7.709 -3.116 4.258 0.00 0.00 -0.370 N ATOM 94 H LIG 1 -8.151 -3.511 5.079 0.00 0.00 +0.159 HD ATOM 95 H LIG 1 -8.305 -2.400 3.854 0.00 0.00 +0.159 HD ENDBRANCH 90 93 ENDBRANCH 88 90 ENDBRANCH 87 88 ENDBRANCH 86 87 ENDBRANCH 85 86 ENDBRANCH 61 85 BRANCH 56 96 ATOM 96 C LIG 1 -4.638 2.054 2.113 0.00 0.00 +0.034 C BRANCH 96 97 ATOM 97 C LIG 1 -5.226 1.508 3.438 0.00 0.00 -0.015 C ATOM 98 C LIG 1 -6.596 0.856 3.262 0.00 0.00 +0.007 C ATOM 99 C LIG 1 -5.319 2.640 4.464 0.00 0.00 +0.007 C ENDBRANCH 96 97 ENDBRANCH 56 96 BRANCH 28 100 ATOM 100 C LIG 1 5.763 0.409 -2.272 0.00 0.00 +0.041 C BRANCH 100 101 ATOM 101 C LIG 1 6.991 -0.181 -2.970 0.00 0.00 +0.098 C BRANCH 101 102 ATOM 102 C LIG 1 7.927 0.831 -3.595 0.00 0.00 +0.211 C ATOM 103 O LIG 1 7.726 2.037 -3.638 0.00 0.00 -0.276 OA ATOM 104 N LIG 1 9.066 0.292 -4.123 0.00 0.00 -0.329 N ATOM 105 H LIG 1 9.347 -0.664 -3.956 0.00 0.00 +0.145 HD ATOM 106 H LIG 1 9.757 0.937 -4.482 0.00 0.00 +0.145 HD ENDBRANCH 101 102 ENDBRANCH 100 101 ENDBRANCH 28 100 BRANCH 23 107 ATOM 107 C LIG 1 6.128 0.277 2.342 0.00 0.00 +0.127 C BRANCH 107 108 ATOM 108 C LIG 1 7.001 0.144 3.570 0.00 0.00 +0.213 C ATOM 109 O LIG 1 8.126 -0.325 3.608 0.00 0.00 -0.276 OA ATOM 110 N LIG 1 6.425 0.635 4.712 0.00 0.00 -0.329 N ATOM 111 H LIG 1 5.541 1.133 4.712 0.00 0.00 +0.145 HD ATOM 112 H LIG 1 6.979 0.627 5.558 0.00 0.00 +0.145 HD ENDBRANCH 107 108 ENDBRANCH 23 107 BRANCH 1 113 ATOM 113 C LIG 1 -2.589 -4.820 -2.041 0.00 0.00 +0.034 C BRANCH 113 115 ATOM 114 C LIG 1 -2.653 -5.649 -4.509 0.00 0.00 +0.007 C ATOM 115 C LIG 1 -3.195 -5.791 -3.088 0.00 0.00 -0.015 C ATOM 116 C LIG 1 -4.725 -5.759 -3.110 0.00 0.00 +0.007 C ENDBRANCH 113 115 ENDBRANCH 1 113 TORSDOF 21