REMARK Name = BDB048404 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.623 -1.336 0.742 0.00 0.00 -0.302 N ATOM 2 H LIG 1 -0.454 -2.025 0.015 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 -1.628 -0.422 0.460 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.733 0.655 1.044 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 0.553 -0.928 1.517 0.00 0.00 +0.159 C BRANCH 5 8 ATOM 6 N LIG 1 2.824 -0.003 1.034 0.00 0.00 -0.300 N ATOM 7 H LIG 1 3.096 -0.313 1.964 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 1.563 -0.274 0.539 0.00 0.00 +0.234 C ATOM 9 O LIG 1 1.262 0.010 -0.622 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 C LIG 1 3.845 0.496 0.114 0.00 0.00 +0.187 C BRANCH 10 13 ATOM 11 N LIG 1 4.271 -0.109 -2.224 0.00 0.00 -0.305 N ATOM 12 H LIG 1 4.116 0.879 -2.399 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 4.157 -0.591 -0.937 0.00 0.00 +0.236 C ATOM 14 O LIG 1 4.308 -1.776 -0.647 0.00 0.00 -0.274 OA BRANCH 11 15 ATOM 15 C LIG 1 4.527 -0.976 -3.362 0.00 0.00 +0.200 C BRANCH 15 18 ATOM 16 N LIG 1 6.834 -0.231 -2.999 0.00 0.00 -0.303 N ATOM 17 H LIG 1 6.446 0.223 -2.171 0.00 0.00 +0.149 HD ATOM 18 C LIG 1 6.007 -1.038 -3.745 0.00 0.00 +0.231 C ATOM 19 O LIG 1 6.412 -1.734 -4.672 0.00 0.00 -0.274 OA BRANCH 16 20 ATOM 20 C LIG 1 8.284 -0.278 -3.125 0.00 0.00 +0.159 C BRANCH 20 23 ATOM 21 N LIG 1 10.001 -1.009 -1.530 0.00 0.00 -0.302 N ATOM 22 H LIG 1 10.473 -1.348 -2.372 0.00 0.00 +0.150 HD ATOM 23 C LIG 1 8.867 -0.251 -1.697 0.00 0.00 +0.234 C ATOM 24 O LIG 1 8.349 0.395 -0.783 0.00 0.00 -0.274 OA BRANCH 21 25 ATOM 25 C LIG 1 10.790 -0.985 -0.297 0.00 0.00 +0.163 C BRANCH 25 28 ATOM 26 N LIG 1 12.716 0.326 0.551 0.00 0.00 -0.302 N ATOM 27 H LIG 1 12.501 -0.098 1.448 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 12.053 -0.134 -0.568 0.00 0.00 +0.234 C ATOM 29 O LIG 1 12.474 0.089 -1.706 0.00 0.00 -0.274 OA BRANCH 26 30 ATOM 30 C LIG 1 14.001 1.027 0.452 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 C LIG 1 15.102 -0.043 0.246 0.00 0.00 +0.231 C ATOM 32 O LIG 1 15.917 -0.372 1.098 0.00 0.00 -0.274 OA ATOM 33 N LIG 1 15.115 -0.625 -0.993 0.00 0.00 -0.328 N ATOM 34 H LIG 1 14.376 -0.432 -1.668 0.00 0.00 +0.145 HD ATOM 35 H LIG 1 15.770 -1.367 -1.180 0.00 0.00 +0.145 HD ENDBRANCH 30 31 BRANCH 30 36 ATOM 36 C LIG 1 14.225 1.879 1.710 0.00 0.00 +0.034 C BRANCH 36 38 ATOM 37 C LIG 1 16.567 2.729 1.065 0.00 0.00 +0.007 C ATOM 38 C LIG 1 15.149 3.098 1.496 0.00 0.00 -0.015 C ATOM 39 C LIG 1 15.209 3.929 2.783 0.00 0.00 +0.007 C ENDBRANCH 36 38 ENDBRANCH 30 36 ENDBRANCH 26 30 ENDBRANCH 25 28 BRANCH 25 40 ATOM 40 C LIG 1 11.170 -2.422 0.104 0.00 0.00 +0.067 C BRANCH 40 41 ATOM 41 C LIG 1 11.677 -2.535 1.523 0.00 0.00 -0.045 A ATOM 42 C LIG 1 10.793 -2.393 2.602 0.00 0.00 +0.004 A ATOM 43 C LIG 1 11.266 -2.438 3.914 0.00 0.00 +0.000 A ATOM 44 C LIG 1 12.625 -2.625 4.160 0.00 0.00 +0.000 A ATOM 45 C LIG 1 13.510 -2.781 3.094 0.00 0.00 +0.000 A ATOM 46 C LIG 1 13.039 -2.745 1.782 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 25 40 ENDBRANCH 21 25 ENDBRANCH 20 23 BRANCH 20 47 ATOM 47 C LIG 1 8.769 0.898 -3.983 0.00 0.00 +0.043 C BRANCH 47 48 ATOM 48 C LIG 1 10.272 0.964 -4.253 0.00 0.00 +0.123 C BRANCH 48 49 ATOM 49 C LIG 1 10.814 -0.311 -4.836 0.00 0.00 +0.305 C ATOM 50 O LIG 1 10.893 -1.379 -4.245 0.00 0.00 -0.251 OA BRANCH 49 51 ATOM 51 O LIG 1 11.189 -0.187 -6.121 0.00 0.00 -0.481 OA ATOM 52 H LIG 1 11.453 -1.092 -6.393 0.00 0.00 +0.295 HD ENDBRANCH 49 51 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 20 47 ENDBRANCH 16 20 ENDBRANCH 15 18 ENDBRANCH 11 15 ENDBRANCH 10 13 BRANCH 10 53 ATOM 53 C LIG 1 5.150 0.965 0.794 0.00 0.00 +0.141 C ATOM 54 C LIG 1 5.922 -0.125 1.536 0.00 0.00 +0.040 C BRANCH 53 55 ATOM 55 O LIG 1 5.985 1.598 -0.187 0.00 0.00 -0.390 OA ATOM 56 H LIG 1 6.906 1.255 -0.094 0.00 0.00 +0.210 HD ENDBRANCH 53 55 ENDBRANCH 10 53 ENDBRANCH 6 10 ENDBRANCH 5 8 BRANCH 5 57 ATOM 57 C LIG 1 1.121 -2.118 2.300 0.00 0.00 +0.043 C BRANCH 57 58 ATOM 58 C LIG 1 1.620 -3.274 1.429 0.00 0.00 +0.123 C BRANCH 58 59 ATOM 59 C LIG 1 2.344 -4.300 2.262 0.00 0.00 +0.305 C ATOM 60 O LIG 1 2.734 -4.168 3.411 0.00 0.00 -0.251 OA BRANCH 59 61 ATOM 61 O LIG 1 2.560 -5.442 1.582 0.00 0.00 -0.481 OA ATOM 62 H LIG 1 3.070 -6.002 2.203 0.00 0.00 +0.295 HD ENDBRANCH 59 61 ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 5 57 ENDBRANCH 1 5 BRANCH 3 63 ATOM 63 C LIG 1 -2.559 -0.860 -0.707 0.00 0.00 +0.159 C BRANCH 63 64 ATOM 64 N LIG 1 -3.806 -0.088 -0.711 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -3.686 0.916 -0.819 0.00 0.00 +0.150 HD ATOM 66 C LIG 1 -4.891 -0.499 0.041 0.00 0.00 +0.234 C ATOM 67 O LIG 1 -4.909 -1.582 0.629 0.00 0.00 -0.274 OA BRANCH 66 68 ATOM 68 C LIG 1 -6.111 0.462 0.047 0.00 0.00 +0.169 C BRANCH 68 69 ATOM 69 N LIG 1 -7.155 -0.173 0.853 0.00 0.00 -0.302 N ATOM 70 H LIG 1 -6.843 -0.785 1.600 0.00 0.00 +0.150 HD ATOM 71 C LIG 1 -8.490 0.125 0.693 0.00 0.00 +0.234 C ATOM 72 O LIG 1 -8.900 0.833 -0.226 0.00 0.00 -0.274 OA BRANCH 71 73 ATOM 73 C LIG 1 -9.416 -0.541 1.740 0.00 0.00 +0.159 C BRANCH 73 74 ATOM 74 N LIG 1 -10.707 0.137 1.847 0.00 0.00 -0.300 N ATOM 75 H LIG 1 -11.554 -0.414 1.844 0.00 0.00 +0.150 HD ATOM 76 C LIG 1 -10.743 1.428 2.330 0.00 0.00 +0.245 C ATOM 77 O LIG 1 -9.742 2.086 2.585 0.00 0.00 -0.270 OA BRANCH 76 78 ATOM 78 C LIG 1 -12.076 2.007 2.623 0.00 0.00 +0.041 A ATOM 79 C LIG 1 -13.132 2.116 1.696 0.00 0.00 -0.021 A ATOM 80 C LIG 1 -14.312 2.774 2.126 0.00 0.00 +0.033 A ATOM 81 C LIG 1 -14.465 3.268 3.429 0.00 0.00 +0.075 A ATOM 82 C LIG 1 -13.394 3.167 4.314 0.00 0.00 +0.029 A ATOM 83 C LIG 1 -12.210 2.547 3.916 0.00 0.00 +0.015 A BRANCH 79 84 ATOM 84 C LIG 1 -13.044 1.638 0.242 0.00 0.00 +0.087 C ATOM 85 C LIG 1 -12.758 2.770 -0.724 0.00 0.00 +0.007 A ATOM 86 C LIG 1 -13.741 3.191 -1.625 0.00 0.00 +0.136 A ATOM 87 C LIG 1 -13.489 4.238 -2.511 0.00 0.00 +0.092 A ATOM 88 C LIG 1 -12.243 4.850 -2.519 0.00 0.00 +0.120 A ATOM 89 C LIG 1 -11.244 4.442 -1.642 0.00 0.00 +0.046 A ATOM 90 O LIG 1 -14.984 2.611 -1.711 0.00 0.00 -0.455 OA ATOM 91 C LIG 1 -15.181 1.401 -1.092 0.00 0.00 +0.136 A ATOM 92 C LIG 1 -16.361 0.731 -1.417 0.00 0.00 +0.092 A ATOM 93 C LIG 1 -16.643 -0.494 -0.826 0.00 0.00 +0.120 A ATOM 94 C LIG 1 -15.762 -1.064 0.088 0.00 0.00 +0.046 A ATOM 95 C LIG 1 -14.583 -0.391 0.417 0.00 0.00 +0.012 A ATOM 96 C LIG 1 -11.500 3.401 -0.747 0.00 0.00 +0.012 A ATOM 97 C LIG 1 -14.285 0.854 -0.166 0.00 0.00 +0.007 A BRANCH 88 98 ATOM 98 O LIG 1 -12.033 5.860 -3.413 0.00 0.00 -0.507 OA ATOM 99 H LIG 1 -11.094 6.108 -3.382 0.00 0.00 +0.292 HD ENDBRANCH 88 98 BRANCH 93 100 ATOM 100 O LIG 1 -17.815 -1.109 -1.162 0.00 0.00 -0.507 OA ATOM 101 H LIG 1 -17.864 -1.962 -0.702 0.00 0.00 +0.292 HD ENDBRANCH 93 100 ENDBRANCH 79 84 BRANCH 81 102 ATOM 102 N LIG 1 -15.652 3.918 3.807 0.00 0.00 -0.197 NA ATOM 103 C LIG 1 -16.410 3.176 4.320 0.00 0.00 +0.041 C ATOM 104 S LIG 1 -17.572 2.028 5.071 0.00 0.00 +0.021 S ENDBRANCH 81 102 ENDBRANCH 76 78 ENDBRANCH 73 74 BRANCH 73 105 ATOM 105 C LIG 1 -9.549 -2.058 1.497 0.00 0.00 +0.034 C BRANCH 105 106 ATOM 106 C LIG 1 -9.821 -2.518 0.046 0.00 0.00 -0.015 C ATOM 107 C LIG 1 -9.763 -4.047 -0.025 0.00 0.00 +0.007 C ATOM 108 C LIG 1 -11.159 -2.034 -0.502 0.00 0.00 +0.007 C ENDBRANCH 105 106 ENDBRANCH 73 105 ENDBRANCH 71 73 ENDBRANCH 68 69 BRANCH 68 109 ATOM 109 C LIG 1 -5.851 1.893 0.533 0.00 0.00 +0.152 C BRANCH 109 110 ATOM 110 C LIG 1 -4.618 1.965 1.375 0.00 0.00 +0.307 C ATOM 111 O LIG 1 -4.514 1.576 2.527 0.00 0.00 -0.251 OA BRANCH 110 112 ATOM 112 O LIG 1 -3.553 2.354 0.646 0.00 0.00 -0.481 OA ATOM 113 H LIG 1 -2.769 2.062 1.198 0.00 0.00 +0.295 HD ENDBRANCH 110 112 ENDBRANCH 109 110 ENDBRANCH 68 109 ENDBRANCH 66 68 ENDBRANCH 63 64 BRANCH 63 114 ATOM 114 C LIG 1 -1.820 -0.658 -2.039 0.00 0.00 +0.043 C BRANCH 114 115 ATOM 115 C LIG 1 -2.500 -1.366 -3.212 0.00 0.00 +0.123 C BRANCH 115 116 ATOM 116 C LIG 1 -2.445 -2.871 -3.159 0.00 0.00 +0.305 C ATOM 117 O LIG 1 -3.138 -3.619 -3.834 0.00 0.00 -0.251 OA BRANCH 116 118 ATOM 118 O LIG 1 -1.510 -3.372 -2.332 0.00 0.00 -0.481 OA ATOM 119 H LIG 1 -1.555 -4.340 -2.487 0.00 0.00 +0.295 HD ENDBRANCH 116 118 ENDBRANCH 115 116 ENDBRANCH 114 115 ENDBRANCH 63 114 ENDBRANCH 3 63 TORSDOF 46