REMARK Name = BDB062755 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.074 0.037 -0.882 0.00 0.00 +0.162 C ATOM 2 C LIG 1 -4.415 -0.748 -2.056 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -4.541 -0.373 -3.225 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -3.608 -1.826 -1.845 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -3.276 -2.205 -2.728 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -3.517 -2.741 -0.706 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -2.108 -3.359 -0.741 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -1.823 -4.307 -1.474 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -1.106 -2.858 0.030 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -0.271 -3.412 -0.087 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -0.988 -1.571 0.721 0.00 0.00 +0.159 C ATOM 12 C LIG 1 -0.041 -0.580 -0.003 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -0.400 0.589 -0.178 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 1.236 -0.878 -0.359 0.00 0.00 -0.302 N ATOM 15 H LIG 1 1.709 -0.090 -0.786 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 1.964 -2.149 -0.402 0.00 0.00 +0.163 C ATOM 17 C LIG 1 3.412 -1.962 0.087 0.00 0.00 +0.234 C ATOM 18 O LIG 1 3.812 -2.517 1.110 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 4.227 -1.172 -0.689 0.00 0.00 -0.302 N ATOM 20 H LIG 1 3.850 -0.641 -1.470 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 5.683 -1.275 -0.568 0.00 0.00 +0.169 C ATOM 22 C LIG 1 6.287 -0.461 0.600 0.00 0.00 +0.234 C ATOM 23 O LIG 1 7.335 -0.837 1.141 0.00 0.00 -0.274 OA ATOM 24 N LIG 1 5.778 0.726 1.046 0.00 0.00 -0.302 N ATOM 25 H LIG 1 6.356 0.996 1.836 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 5.410 1.911 0.262 0.00 0.00 +0.163 C ATOM 27 C LIG 1 4.089 1.774 -0.520 0.00 0.00 +0.234 C ATOM 28 O LIG 1 4.045 1.417 -1.698 0.00 0.00 -0.274 OA ATOM 29 N LIG 1 2.908 2.002 0.133 0.00 0.00 -0.305 N ATOM 30 H LIG 1 2.076 1.964 -0.451 0.00 0.00 +0.149 HD ATOM 31 C LIG 1 2.686 2.056 1.571 0.00 0.00 +0.200 C ATOM 32 C LIG 1 1.300 2.596 1.933 0.00 0.00 +0.231 C ATOM 33 O LIG 1 0.609 2.056 2.796 0.00 0.00 -0.274 OA ATOM 34 N LIG 1 0.844 3.747 1.342 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -0.010 4.078 1.784 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 1.630 4.791 0.665 0.00 0.00 +0.168 C ATOM 37 C LIG 1 1.014 5.212 -0.677 0.00 0.00 +0.101 C ATOM 38 S LIG 1 1.012 3.855 -1.908 0.00 0.00 -0.149 S ATOM 39 C LIG 1 -0.691 3.239 -1.679 0.00 0.00 +0.164 C ATOM 40 C LIG 1 -1.757 4.236 -2.103 0.00 0.00 +0.223 C ATOM 41 O LIG 1 -1.515 5.304 -2.664 0.00 0.00 -0.275 OA ATOM 42 N LIG 1 -3.053 3.927 -1.815 0.00 0.00 -0.303 N ATOM 43 H LIG 1 -3.730 4.609 -2.149 0.00 0.00 +0.149 HD ATOM 44 C LIG 1 -3.605 2.778 -1.086 0.00 0.00 +0.163 C ATOM 45 C LIG 1 -4.986 2.471 -1.694 0.00 0.00 +0.234 C ATOM 46 O LIG 1 -5.566 3.273 -2.431 0.00 0.00 -0.274 OA ATOM 47 N LIG 1 -5.623 1.299 -1.413 0.00 0.00 -0.302 N ATOM 48 H LIG 1 -6.415 1.207 -2.043 0.00 0.00 +0.150 HD ENDROOT BRANCH 36 49 ATOM 49 C LIG 1 1.668 6.026 1.583 0.00 0.00 +0.232 C ATOM 50 O LIG 1 0.888 6.188 2.519 0.00 0.00 -0.274 OA ATOM 51 N LIG 1 2.609 6.971 1.292 0.00 0.00 -0.328 N ATOM 52 H LIG 1 2.611 7.816 1.855 0.00 0.00 +0.145 HD ATOM 53 H LIG 1 3.160 6.971 0.445 0.00 0.00 +0.145 HD ENDBRANCH 36 49 BRANCH 1 54 ATOM 54 C LIG 1 -6.190 -0.730 -0.125 0.00 0.00 +0.015 C ATOM 55 C LIG 1 -6.667 0.081 1.091 0.00 0.00 +0.010 C BRANCH 54 57 ATOM 56 C LIG 1 -8.370 -2.061 -0.380 0.00 0.00 +0.004 C ATOM 57 C LIG 1 -7.371 -1.118 -1.042 0.00 0.00 +0.002 C ENDBRANCH 54 57 ENDBRANCH 1 54 BRANCH 21 58 ATOM 58 C LIG 1 6.349 -1.000 -1.907 0.00 0.00 +0.152 C BRANCH 58 59 ATOM 59 C LIG 1 7.774 -1.459 -1.894 0.00 0.00 +0.307 C ATOM 60 O LIG 1 8.156 -2.592 -2.120 0.00 0.00 -0.251 OA BRANCH 59 61 ATOM 61 O LIG 1 8.643 -0.478 -1.602 0.00 0.00 -0.481 OA ATOM 62 H LIG 1 9.512 -0.930 -1.572 0.00 0.00 +0.295 HD ENDBRANCH 59 61 ENDBRANCH 58 59 ENDBRANCH 21 58 BRANCH 16 63 ATOM 63 C LIG 1 1.909 -2.725 -1.833 0.00 0.00 +0.067 C BRANCH 63 64 ATOM 64 C LIG 1 2.694 -4.000 -2.040 0.00 0.00 -0.045 A ATOM 65 C LIG 1 3.756 -4.020 -2.960 0.00 0.00 +0.007 A ATOM 66 C LIG 1 4.518 -5.173 -3.150 0.00 0.00 +0.045 A ATOM 67 C LIG 1 4.201 -6.321 -2.433 0.00 0.00 +0.117 A ATOM 68 C LIG 1 3.136 -6.330 -1.538 0.00 0.00 +0.045 A ATOM 69 C LIG 1 2.381 -5.173 -1.340 0.00 0.00 +0.007 A BRANCH 67 70 ATOM 70 O LIG 1 4.912 -7.472 -2.586 0.00 0.00 -0.507 OA ATOM 71 H LIG 1 5.671 -7.290 -3.167 0.00 0.00 +0.292 HD ENDBRANCH 67 70 ENDBRANCH 63 64 ENDBRANCH 16 63 BRANCH 11 72 ATOM 72 C LIG 1 -0.529 -1.754 2.178 0.00 0.00 +0.034 C BRANCH 72 73 ATOM 73 C LIG 1 -1.538 -2.503 3.079 0.00 0.00 -0.015 C ATOM 74 C LIG 1 -0.887 -2.825 4.429 0.00 0.00 +0.007 C ATOM 75 C LIG 1 -2.822 -1.702 3.307 0.00 0.00 +0.007 C ENDBRANCH 72 73 ENDBRANCH 11 72 BRANCH 26 76 ATOM 76 C LIG 1 6.543 2.457 -0.635 0.00 0.00 +0.067 C BRANCH 76 77 ATOM 77 C LIG 1 7.621 3.172 0.157 0.00 0.00 -0.045 A ATOM 78 C LIG 1 8.707 2.462 0.685 0.00 0.00 +0.007 A ATOM 79 C LIG 1 9.695 3.118 1.423 0.00 0.00 +0.045 A ATOM 80 C LIG 1 9.602 4.490 1.621 0.00 0.00 +0.117 A ATOM 81 C LIG 1 8.536 5.216 1.096 0.00 0.00 +0.045 A ATOM 82 C LIG 1 7.544 4.559 0.366 0.00 0.00 +0.007 A BRANCH 80 83 ATOM 83 O LIG 1 10.550 5.181 2.321 0.00 0.00 -0.507 OA ATOM 84 H LIG 1 11.248 4.559 2.579 0.00 0.00 +0.292 HD ENDBRANCH 80 83 ENDBRANCH 76 77 ENDBRANCH 26 76 BRANCH 44 85 ATOM 85 C LIG 1 -3.677 3.036 0.430 0.00 0.00 +0.067 C BRANCH 85 86 ATOM 86 C LIG 1 -4.379 4.315 0.830 0.00 0.00 -0.045 A ATOM 87 C LIG 1 -3.640 5.483 1.078 0.00 0.00 +0.007 A ATOM 88 C LIG 1 -4.280 6.676 1.422 0.00 0.00 +0.045 A ATOM 89 C LIG 1 -5.665 6.699 1.521 0.00 0.00 +0.117 A ATOM 90 C LIG 1 -6.415 5.553 1.290 0.00 0.00 +0.045 A ATOM 91 C LIG 1 -5.774 4.361 0.944 0.00 0.00 +0.007 A BRANCH 89 92 ATOM 92 O LIG 1 -6.329 7.846 1.847 0.00 0.00 -0.507 OA ATOM 93 H LIG 1 -5.676 8.556 1.966 0.00 0.00 +0.292 HD ENDBRANCH 89 92 ENDBRANCH 85 86 ENDBRANCH 44 85 BRANCH 6 94 ATOM 94 C LIG 1 -4.584 -3.845 -0.853 0.00 0.00 +0.033 C BRANCH 94 95 ATOM 95 C LIG 1 -4.825 -4.672 0.422 0.00 0.00 +0.023 C BRANCH 95 96 ATOM 96 C LIG 1 -3.748 -5.710 0.755 0.00 0.00 +0.115 C BRANCH 96 97 ATOM 97 N LIG 1 -3.477 -6.560 -0.380 0.00 0.00 -0.356 N ATOM 98 H LIG 1 -2.638 -6.334 -0.905 0.00 0.00 +0.162 HD BRANCH 97 99 ATOM 99 C LIG 1 -4.239 -7.568 -0.844 0.00 0.00 +0.188 C ATOM 100 N LIG 1 -5.270 -8.100 -0.298 0.00 0.00 -0.269 NA ATOM 101 H LIG 1 -5.434 -7.660 0.609 0.00 0.00 +0.190 HD BRANCH 99 102 ATOM 102 N LIG 1 -3.815 -8.020 -2.035 0.00 0.00 -0.370 N ATOM 103 H LIG 1 -4.496 -8.673 -2.414 0.00 0.00 +0.159 HD ATOM 104 H LIG 1 -3.600 -7.291 -2.706 0.00 0.00 +0.159 HD ENDBRANCH 99 102 ENDBRANCH 97 99 ENDBRANCH 96 97 ENDBRANCH 95 96 ENDBRANCH 94 95 ENDBRANCH 6 94 TORSDOF 23