REMARK Name = BDB064809 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.917 -1.515 0.181 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -2.580 -1.029 0.815 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -1.503 -1.594 0.617 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -2.576 0.068 1.637 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -1.634 0.345 1.926 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -3.644 1.069 1.823 0.00 0.00 +0.169 C ATOM 7 C LIG 1 -3.642 2.078 0.653 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -4.657 2.688 0.328 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -2.417 2.284 0.040 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -1.688 1.631 0.316 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -2.356 2.780 -1.339 0.00 0.00 +0.159 C ATOM 12 C LIG 1 -2.899 4.225 -1.461 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -3.795 4.538 -2.250 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -2.308 5.236 -0.756 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -2.892 6.066 -0.732 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -1.127 5.210 0.110 0.00 0.00 +0.159 C ATOM 17 C LIG 1 -1.523 4.862 1.558 0.00 0.00 +0.234 C ATOM 18 O LIG 1 -2.656 5.056 2.000 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 -0.581 4.383 2.424 0.00 0.00 -0.300 N ATOM 20 H LIG 1 -1.001 4.104 3.302 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 0.762 3.846 2.123 0.00 0.00 +0.187 C ATOM 22 C LIG 1 0.615 2.379 1.654 0.00 0.00 +0.236 C ATOM 23 O LIG 1 -0.343 1.678 1.995 0.00 0.00 -0.274 OA ATOM 24 N LIG 1 1.567 1.820 0.862 0.00 0.00 -0.305 N ATOM 25 H LIG 1 1.379 0.860 0.577 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 2.620 2.506 0.118 0.00 0.00 +0.200 C ATOM 27 C LIG 1 3.311 1.468 -0.757 0.00 0.00 +0.231 C ATOM 28 O LIG 1 2.700 0.871 -1.640 0.00 0.00 -0.274 OA ATOM 29 N LIG 1 4.598 1.137 -0.366 0.00 0.00 -0.303 N ATOM 30 H LIG 1 4.845 1.399 0.583 0.00 0.00 +0.149 HD ATOM 31 C LIG 1 5.155 -0.136 -0.851 0.00 0.00 +0.159 C ATOM 32 C LIG 1 4.436 -1.267 -0.081 0.00 0.00 +0.234 C ATOM 33 O LIG 1 3.834 -1.033 0.975 0.00 0.00 -0.274 OA ATOM 34 N LIG 1 4.432 -2.554 -0.507 0.00 0.00 -0.302 N ATOM 35 H LIG 1 3.791 -3.095 0.066 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 5.392 -3.327 -1.304 0.00 0.00 +0.159 C ATOM 37 C LIG 1 5.129 -4.840 -1.092 0.00 0.00 +0.041 C ATOM 38 C LIG 1 3.913 -5.446 -1.813 0.00 0.00 +0.098 C ATOM 39 C LIG 1 2.666 -4.586 -1.832 0.00 0.00 +0.213 C ATOM 40 O LIG 1 2.243 -4.112 -2.883 0.00 0.00 -0.276 OA ATOM 41 N LIG 1 2.034 -4.289 -0.661 0.00 0.00 -0.315 N ATOM 42 H LIG 1 1.274 -3.631 -0.813 0.00 0.00 +0.149 HD ATOM 43 C LIG 1 2.002 -5.069 0.557 0.00 0.00 +0.104 C ATOM 44 C LIG 1 0.875 -6.104 0.581 0.00 0.00 +0.019 C ATOM 45 C LIG 1 -0.511 -5.532 0.913 0.00 0.00 +0.003 C ATOM 46 C LIG 1 -1.258 -4.945 -0.291 0.00 0.00 +0.028 C ATOM 47 C LIG 1 -2.659 -4.408 0.066 0.00 0.00 +0.138 C ATOM 48 C LIG 1 -3.214 -3.615 -1.137 0.00 0.00 +0.230 C ATOM 49 O LIG 1 -3.296 -4.147 -2.251 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 -3.674 -2.339 -1.007 0.00 0.00 -0.303 N ATOM 51 H LIG 1 -4.011 -1.973 -1.893 0.00 0.00 +0.149 HD ENDROOT BRANCH 36 52 ATOM 52 C LIG 1 5.478 -2.965 -2.806 0.00 0.00 +0.231 C ATOM 53 O LIG 1 4.864 -2.046 -3.331 0.00 0.00 -0.274 OA ATOM 54 N LIG 1 6.369 -3.687 -3.547 0.00 0.00 -0.328 N ATOM 55 H LIG 1 6.473 -3.405 -4.516 0.00 0.00 +0.145 HD ATOM 56 H LIG 1 7.062 -4.308 -3.151 0.00 0.00 +0.145 HD ENDBRANCH 36 52 BRANCH 47 57 ATOM 57 N LIG 1 -3.610 -5.503 0.362 0.00 0.00 -0.320 NA ATOM 58 H LIG 1 -3.168 -6.193 0.960 0.00 0.00 +0.119 HD ATOM 59 H LIG 1 -3.802 -5.979 -0.524 0.00 0.00 +0.119 HD ENDBRANCH 47 57 BRANCH 21 60 ATOM 60 C LIG 1 1.663 3.963 3.378 0.00 0.00 +0.141 C ATOM 61 C LIG 1 1.504 2.828 4.386 0.00 0.00 +0.040 C BRANCH 60 62 ATOM 62 O LIG 1 3.039 4.069 3.011 0.00 0.00 -0.390 OA ATOM 63 H LIG 1 3.550 4.248 3.821 0.00 0.00 +0.210 HD ENDBRANCH 60 62 ENDBRANCH 21 60 BRANCH 31 64 ATOM 64 C LIG 1 6.680 -0.168 -0.710 0.00 0.00 +0.043 C BRANCH 64 65 ATOM 65 C LIG 1 7.183 -0.227 0.735 0.00 0.00 +0.123 C BRANCH 65 66 ATOM 66 C LIG 1 8.673 -0.427 0.772 0.00 0.00 +0.305 C ATOM 67 O LIG 1 9.326 -1.150 0.038 0.00 0.00 -0.251 OA BRANCH 66 68 ATOM 68 O LIG 1 9.262 0.266 1.765 0.00 0.00 -0.481 OA ATOM 69 H LIG 1 10.214 0.047 1.684 0.00 0.00 +0.295 HD ENDBRANCH 66 68 ENDBRANCH 65 66 ENDBRANCH 64 65 ENDBRANCH 31 64 BRANCH 16 70 ATOM 70 C LIG 1 -0.462 6.598 0.112 0.00 0.00 +0.043 C BRANCH 70 71 ATOM 71 C LIG 1 -0.034 7.080 -1.280 0.00 0.00 +0.123 C BRANCH 71 72 ATOM 72 C LIG 1 1.112 6.269 -1.822 0.00 0.00 +0.305 C ATOM 73 O LIG 1 1.857 5.590 -1.132 0.00 0.00 -0.251 OA BRANCH 72 74 ATOM 74 O LIG 1 1.259 6.383 -3.159 0.00 0.00 -0.481 OA ATOM 75 H LIG 1 0.593 6.959 -3.588 0.00 0.00 +0.295 HD ENDBRANCH 72 74 ENDBRANCH 71 72 ENDBRANCH 70 71 ENDBRANCH 16 70 BRANCH 11 76 ATOM 76 C LIG 1 -3.059 1.785 -2.272 0.00 0.00 +0.043 C BRANCH 76 77 ATOM 77 C LIG 1 -2.708 1.966 -3.748 0.00 0.00 +0.123 C BRANCH 77 78 ATOM 78 C LIG 1 -3.335 0.870 -4.568 0.00 0.00 +0.305 C ATOM 79 O LIG 1 -4.011 -0.061 -4.162 0.00 0.00 -0.251 OA BRANCH 78 80 ATOM 80 O LIG 1 -3.061 0.997 -5.880 0.00 0.00 -0.481 OA ATOM 81 H LIG 1 -3.492 0.215 -6.285 0.00 0.00 +0.295 HD ENDBRANCH 78 80 ENDBRANCH 77 78 ENDBRANCH 76 77 ENDBRANCH 11 76 BRANCH 6 82 ATOM 82 C LIG 1 -3.465 1.780 3.159 0.00 0.00 +0.152 C BRANCH 82 83 ATOM 83 C LIG 1 -4.689 2.512 3.641 0.00 0.00 +0.307 C ATOM 84 O LIG 1 -4.685 3.385 4.495 0.00 0.00 -0.251 OA BRANCH 83 85 ATOM 85 O LIG 1 -5.849 2.054 3.147 0.00 0.00 -0.481 OA ATOM 86 H LIG 1 -6.535 2.648 3.521 0.00 0.00 +0.295 HD ENDBRANCH 83 85 ENDBRANCH 82 83 ENDBRANCH 6 82 BRANCH 1 87 ATOM 87 C LIG 1 -4.891 -2.135 1.204 0.00 0.00 +0.034 C BRANCH 87 89 ATOM 88 C LIG 1 -6.691 -2.975 -0.430 0.00 0.00 +0.007 C ATOM 89 C LIG 1 -6.389 -2.160 0.826 0.00 0.00 -0.015 C ATOM 90 C LIG 1 -6.993 -0.761 0.710 0.00 0.00 +0.007 C ENDBRANCH 87 89 ENDBRANCH 1 87 TORSDOF 21