REMARK Name = BDB064803 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.537 0.769 -2.708 0.00 0.00 +0.159 C ATOM 2 C LIG 1 1.055 0.708 -3.150 0.00 0.00 +0.233 C ATOM 3 O LIG 1 0.501 1.653 -3.726 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 0.302 -0.413 -2.982 0.00 0.00 -0.314 N ATOM 5 H LIG 1 -0.672 -0.266 -3.230 0.00 0.00 +0.149 HD ATOM 6 C LIG 1 0.597 -1.684 -2.339 0.00 0.00 +0.104 C ATOM 7 C LIG 1 -0.237 -2.789 -2.982 0.00 0.00 +0.019 C ATOM 8 C LIG 1 -0.208 -4.123 -2.238 0.00 0.00 +0.003 C ATOM 9 C LIG 1 -0.795 -4.046 -0.818 0.00 0.00 +0.028 C ATOM 10 C LIG 1 -1.447 -5.350 -0.321 0.00 0.00 +0.138 C ATOM 11 C LIG 1 -2.802 -5.559 -1.034 0.00 0.00 +0.230 C ATOM 12 O LIG 1 -2.890 -6.271 -2.040 0.00 0.00 -0.274 OA ATOM 13 N LIG 1 -3.929 -4.902 -0.636 0.00 0.00 -0.303 N ATOM 14 H LIG 1 -4.690 -5.179 -1.246 0.00 0.00 +0.149 HD ATOM 15 C LIG 1 -4.356 -4.497 0.715 0.00 0.00 +0.159 C ATOM 16 C LIG 1 -3.572 -3.287 1.275 0.00 0.00 +0.234 C ATOM 17 O LIG 1 -2.491 -3.428 1.852 0.00 0.00 -0.274 OA ATOM 18 N LIG 1 -3.997 -2.003 1.102 0.00 0.00 -0.302 N ATOM 19 H LIG 1 -3.374 -1.355 1.576 0.00 0.00 +0.150 HD ATOM 20 C LIG 1 -5.245 -1.427 0.578 0.00 0.00 +0.169 C ATOM 21 C LIG 1 -6.471 -1.771 1.460 0.00 0.00 +0.234 C ATOM 22 O LIG 1 -6.491 -2.777 2.171 0.00 0.00 -0.274 OA ATOM 23 N LIG 1 -7.606 -1.016 1.358 0.00 0.00 -0.302 N ATOM 24 H LIG 1 -8.341 -1.377 1.969 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 -7.703 0.406 1.024 0.00 0.00 +0.159 C ATOM 26 C LIG 1 -7.475 1.260 2.290 0.00 0.00 +0.234 C ATOM 27 O LIG 1 -7.673 0.807 3.420 0.00 0.00 -0.274 OA ATOM 28 N LIG 1 -7.114 2.578 2.178 0.00 0.00 -0.302 N ATOM 29 H LIG 1 -6.822 2.919 3.091 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 -6.449 3.206 1.036 0.00 0.00 +0.159 C ATOM 31 C LIG 1 -4.949 2.809 1.027 0.00 0.00 +0.234 C ATOM 32 O LIG 1 -4.363 2.395 2.025 0.00 0.00 -0.274 OA ATOM 33 N LIG 1 -4.337 3.002 -0.189 0.00 0.00 -0.300 N ATOM 34 H LIG 1 -4.849 3.554 -0.874 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 -2.876 3.046 -0.332 0.00 0.00 +0.187 C ATOM 36 C LIG 1 -2.388 4.481 0.004 0.00 0.00 +0.236 C ATOM 37 O LIG 1 -3.168 5.439 -0.053 0.00 0.00 -0.274 OA ATOM 38 N LIG 1 -1.072 4.704 0.300 0.00 0.00 -0.305 N ATOM 39 H LIG 1 -0.848 5.683 0.472 0.00 0.00 +0.149 HD ATOM 40 C LIG 1 -0.088 3.733 0.762 0.00 0.00 +0.200 C ATOM 41 C LIG 1 1.332 4.313 0.765 0.00 0.00 +0.231 C ATOM 42 O LIG 1 1.765 4.937 1.738 0.00 0.00 -0.274 OA ATOM 43 N LIG 1 2.125 4.208 -0.347 0.00 0.00 -0.303 N ATOM 44 H LIG 1 3.037 4.647 -0.251 0.00 0.00 +0.149 HD ATOM 45 C LIG 1 1.793 3.667 -1.663 0.00 0.00 +0.159 C ATOM 46 C LIG 1 3.089 3.246 -2.394 0.00 0.00 +0.234 C ATOM 47 O LIG 1 4.076 3.988 -2.419 0.00 0.00 -0.274 OA ATOM 48 N LIG 1 3.176 2.055 -3.064 0.00 0.00 -0.302 N ATOM 49 H LIG 1 4.085 1.973 -3.503 0.00 0.00 +0.150 HD ENDROOT BRANCH 10 50 ATOM 50 N LIG 1 -0.572 -6.524 -0.554 0.00 0.00 -0.320 NA ATOM 51 H LIG 1 -0.990 -7.325 -0.079 0.00 0.00 +0.119 HD ATOM 52 H LIG 1 -0.654 -6.765 -1.546 0.00 0.00 +0.119 HD ENDBRANCH 10 50 BRANCH 35 53 ATOM 53 C LIG 1 -2.503 2.642 -1.773 0.00 0.00 +0.141 C ATOM 54 C LIG 1 -2.804 3.685 -2.846 0.00 0.00 +0.040 C BRANCH 53 55 ATOM 55 O LIG 1 -1.140 2.264 -1.835 0.00 0.00 -0.390 OA ATOM 56 H LIG 1 -0.910 2.129 -2.780 0.00 0.00 +0.210 HD ENDBRANCH 53 55 ENDBRANCH 35 53 BRANCH 45 57 ATOM 57 C LIG 1 0.993 4.662 -2.526 0.00 0.00 +0.043 C BRANCH 57 58 ATOM 58 C LIG 1 1.609 6.055 -2.698 0.00 0.00 +0.123 C BRANCH 58 59 ATOM 59 C LIG 1 1.512 6.895 -1.451 0.00 0.00 +0.305 C ATOM 60 O LIG 1 0.557 6.988 -0.690 0.00 0.00 -0.251 OA BRANCH 59 61 ATOM 61 O LIG 1 2.638 7.600 -1.218 0.00 0.00 -0.481 OA ATOM 62 H LIG 1 2.452 8.075 -0.381 0.00 0.00 +0.295 HD ENDBRANCH 59 61 ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 45 57 BRANCH 25 63 ATOM 63 C LIG 1 -9.037 0.743 0.331 0.00 0.00 +0.043 C BRANCH 63 64 ATOM 64 C LIG 1 -10.274 0.873 1.233 0.00 0.00 +0.123 C BRANCH 64 65 ATOM 65 C LIG 1 -10.810 -0.438 1.748 0.00 0.00 +0.305 C ATOM 66 O LIG 1 -10.268 -1.523 1.620 0.00 0.00 -0.251 OA BRANCH 65 67 ATOM 67 O LIG 1 -11.998 -0.300 2.381 0.00 0.00 -0.481 OA ATOM 68 H LIG 1 -12.308 0.621 2.459 0.00 0.00 +0.295 HD ENDBRANCH 65 67 ENDBRANCH 64 65 ENDBRANCH 63 64 ENDBRANCH 25 63 BRANCH 30 69 ATOM 69 C LIG 1 -6.560 4.747 1.134 0.00 0.00 +0.043 C BRANCH 69 70 ATOM 70 C LIG 1 -7.313 5.421 -0.017 0.00 0.00 +0.123 C BRANCH 70 71 ATOM 71 C LIG 1 -6.614 5.269 -1.346 0.00 0.00 +0.305 C ATOM 72 O LIG 1 -6.223 4.188 -1.771 0.00 0.00 -0.251 OA BRANCH 71 73 ATOM 73 O LIG 1 -6.481 6.403 -2.053 0.00 0.00 -0.481 OA ATOM 74 H LIG 1 -6.734 7.226 -1.594 0.00 0.00 +0.295 HD ENDBRANCH 71 73 ENDBRANCH 70 71 ENDBRANCH 69 70 ENDBRANCH 30 69 BRANCH 20 75 ATOM 75 C LIG 1 -5.521 -1.733 -0.892 0.00 0.00 +0.152 C BRANCH 75 76 ATOM 76 C LIG 1 -4.973 -0.665 -1.782 0.00 0.00 +0.307 C ATOM 77 O LIG 1 -3.949 -0.742 -2.443 0.00 0.00 -0.251 OA BRANCH 76 78 ATOM 78 O LIG 1 -5.752 0.432 -1.824 0.00 0.00 -0.481 OA ATOM 79 H LIG 1 -5.337 0.999 -2.513 0.00 0.00 +0.295 HD ENDBRANCH 76 78 ENDBRANCH 75 76 ENDBRANCH 20 75 BRANCH 15 80 ATOM 80 C LIG 1 -4.364 -5.673 1.715 0.00 0.00 +0.034 C BRANCH 80 81 ATOM 81 C LIG 1 -5.684 -6.477 1.747 0.00 0.00 -0.015 C ATOM 82 C LIG 1 -5.622 -7.531 2.857 0.00 0.00 +0.007 C ATOM 83 C LIG 1 -6.012 -7.158 0.419 0.00 0.00 +0.007 C ENDBRANCH 80 81 ENDBRANCH 15 80 BRANCH 1 84 ATOM 84 C LIG 1 2.861 0.407 -1.248 0.00 0.00 +0.041 C BRANCH 84 85 ATOM 85 C LIG 1 4.297 -0.122 -1.153 0.00 0.00 +0.098 C BRANCH 85 88 ATOM 86 N LIG 1 6.170 -0.494 0.285 0.00 0.00 -0.304 N ATOM 87 H LIG 1 6.674 -0.673 -0.579 0.00 0.00 +0.149 HD ATOM 88 C LIG 1 4.840 -0.160 0.260 0.00 0.00 +0.214 C ATOM 89 O LIG 1 4.174 0.076 1.258 0.00 0.00 -0.276 OA BRANCH 86 90 ATOM 90 C LIG 1 6.994 -0.472 1.491 0.00 0.00 +0.163 C BRANCH 90 93 ATOM 91 N LIG 1 9.383 -0.057 1.978 0.00 0.00 -0.302 N ATOM 92 H LIG 1 9.130 -0.175 2.955 0.00 0.00 +0.150 HD ATOM 93 C LIG 1 8.454 -0.356 1.009 0.00 0.00 +0.234 C ATOM 94 O LIG 1 8.760 -0.492 -0.179 0.00 0.00 -0.274 OA BRANCH 91 95 ATOM 95 C LIG 1 10.814 -0.096 1.696 0.00 0.00 +0.159 C BRANCH 95 96 ATOM 96 C LIG 1 11.437 -1.126 2.654 0.00 0.00 +0.231 C ATOM 97 O LIG 1 10.889 -1.504 3.685 0.00 0.00 -0.274 OA ATOM 98 N LIG 1 12.675 -1.583 2.317 0.00 0.00 -0.328 N ATOM 99 H LIG 1 13.111 -1.395 1.424 0.00 0.00 +0.145 HD ATOM 100 H LIG 1 13.102 -2.269 2.929 0.00 0.00 +0.145 HD ENDBRANCH 95 96 BRANCH 95 101 ATOM 101 C LIG 1 11.472 1.273 1.916 0.00 0.00 +0.034 C BRANCH 101 103 ATOM 102 C LIG 1 11.604 3.716 1.338 0.00 0.00 +0.007 C ATOM 103 C LIG 1 11.040 2.358 0.908 0.00 0.00 -0.015 C ATOM 104 C LIG 1 11.501 2.044 -0.516 0.00 0.00 +0.007 C ENDBRANCH 101 103 ENDBRANCH 95 101 ENDBRANCH 91 95 ENDBRANCH 90 93 BRANCH 90 105 ATOM 105 C LIG 1 6.755 -1.671 2.422 0.00 0.00 +0.067 C BRANCH 105 106 ATOM 106 C LIG 1 7.004 -3.026 1.795 0.00 0.00 -0.045 A ATOM 107 C LIG 1 5.962 -3.720 1.166 0.00 0.00 +0.004 A ATOM 108 C LIG 1 6.191 -4.964 0.577 0.00 0.00 +0.000 A ATOM 109 C LIG 1 7.465 -5.527 0.612 0.00 0.00 +0.000 A ATOM 110 C LIG 1 8.508 -4.851 1.242 0.00 0.00 +0.000 A ATOM 111 C LIG 1 8.278 -3.609 1.835 0.00 0.00 +0.004 A ENDBRANCH 105 106 ENDBRANCH 90 105 ENDBRANCH 86 90 ENDBRANCH 85 88 ENDBRANCH 84 85 ENDBRANCH 1 84 TORSDOF 31