REMARK Name = BDB061523 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.375 0.767 -1.298 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -6.758 0.294 0.122 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -7.633 0.917 0.740 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -6.162 -0.708 0.818 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -6.576 -0.685 1.746 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -5.673 -2.052 0.471 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -4.401 -2.111 -0.403 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -4.403 -1.729 -1.577 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -3.221 -2.568 0.100 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -2.513 -2.670 -0.618 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -2.932 -3.269 1.352 0.00 0.00 +0.163 C ATOM 12 C LIG 1 -1.462 -3.236 1.852 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -1.029 -4.150 2.561 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -0.658 -2.147 1.728 0.00 0.00 -0.303 N ATOM 15 H LIG 1 0.256 -2.339 2.136 0.00 0.00 +0.149 HD ATOM 16 C LIG 1 -0.628 -1.016 0.787 0.00 0.00 +0.156 C ATOM 17 C LIG 1 -0.517 0.288 1.563 0.00 0.00 +0.038 C ATOM 18 C LIG 1 0.564 -1.215 -0.188 0.00 0.00 +0.236 C ATOM 19 O LIG 1 1.272 -0.308 -0.621 0.00 0.00 -0.274 OA ATOM 20 N LIG 1 0.653 -2.539 -0.682 0.00 0.00 -0.288 N ATOM 21 C LIG 1 2.009 -3.032 -0.955 0.00 0.00 +0.162 C ATOM 22 C LIG 1 2.298 -2.577 -2.377 0.00 0.00 +0.033 C ATOM 23 C LIG 1 0.934 -2.681 -3.054 0.00 0.00 +0.021 C ATOM 24 C LIG 1 3.070 -2.744 0.135 0.00 0.00 +0.234 C ATOM 25 O LIG 1 2.777 -2.570 1.317 0.00 0.00 -0.274 OA ATOM 26 N LIG 1 4.375 -2.822 -0.292 0.00 0.00 -0.302 N ATOM 27 H LIG 1 4.599 -2.888 -1.281 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 5.526 -2.674 0.597 0.00 0.00 +0.159 C ATOM 29 C LIG 1 6.693 -2.143 -0.252 0.00 0.00 +0.234 C ATOM 30 O LIG 1 6.743 -2.385 -1.464 0.00 0.00 -0.274 OA ATOM 31 N LIG 1 7.737 -1.480 0.326 0.00 0.00 -0.302 N ATOM 32 H LIG 1 8.370 -1.164 -0.409 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 7.715 -0.628 1.529 0.00 0.00 +0.169 C ATOM 34 C LIG 1 8.911 0.349 1.386 0.00 0.00 +0.234 C ATOM 35 O LIG 1 10.043 0.051 1.774 0.00 0.00 -0.274 OA ATOM 36 N LIG 1 8.766 1.523 0.694 0.00 0.00 -0.302 N ATOM 37 H LIG 1 9.616 2.065 0.783 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 7.522 2.288 0.578 0.00 0.00 +0.159 C ATOM 39 C LIG 1 6.517 1.609 -0.378 0.00 0.00 +0.234 C ATOM 40 O LIG 1 6.877 0.997 -1.382 0.00 0.00 -0.274 OA ATOM 41 N LIG 1 5.187 1.700 -0.102 0.00 0.00 -0.305 N ATOM 42 H LIG 1 4.588 1.173 -0.733 0.00 0.00 +0.149 HD ATOM 43 C LIG 1 4.563 2.292 1.071 0.00 0.00 +0.200 C ATOM 44 C LIG 1 3.048 2.336 0.931 0.00 0.00 +0.231 C ATOM 45 O LIG 1 2.319 1.769 1.749 0.00 0.00 -0.274 OA ATOM 46 N LIG 1 2.496 3.070 -0.079 0.00 0.00 -0.305 N ATOM 47 H LIG 1 1.482 3.028 -0.105 0.00 0.00 +0.149 HD ATOM 48 C LIG 1 3.150 3.908 -1.065 0.00 0.00 +0.200 C ATOM 49 C LIG 1 3.574 5.317 -0.647 0.00 0.00 +0.231 C ATOM 50 O LIG 1 4.610 5.798 -1.127 0.00 0.00 -0.274 OA ATOM 51 N LIG 1 2.846 6.146 0.139 0.00 0.00 -0.302 N ATOM 52 H LIG 1 3.364 7.002 0.305 0.00 0.00 +0.150 HD ATOM 53 C LIG 1 1.597 6.022 0.913 0.00 0.00 +0.168 C ATOM 54 C LIG 1 0.294 6.016 0.091 0.00 0.00 +0.101 C ATOM 55 S LIG 1 -0.156 4.463 -0.750 0.00 0.00 -0.149 S ATOM 56 C LIG 1 -1.972 4.576 -0.743 0.00 0.00 +0.164 C ATOM 57 C LIG 1 -2.565 4.285 0.626 0.00 0.00 +0.223 C ATOM 58 O LIG 1 -1.977 4.574 1.675 0.00 0.00 -0.275 OA ATOM 59 N LIG 1 -3.802 3.731 0.740 0.00 0.00 -0.303 N ATOM 60 H LIG 1 -4.040 3.547 1.708 0.00 0.00 +0.149 HD ATOM 61 C LIG 1 -4.692 3.121 -0.264 0.00 0.00 +0.163 C ATOM 62 C LIG 1 -4.104 1.784 -0.783 0.00 0.00 +0.234 C ATOM 63 O LIG 1 -2.911 1.498 -0.670 0.00 0.00 -0.274 OA ATOM 64 C LIG 1 -0.092 -2.724 -1.916 0.00 0.00 +0.109 C ATOM 65 N LIG 1 -4.921 0.874 -1.393 0.00 0.00 -0.302 N ATOM 66 H LIG 1 -4.433 0.013 -1.645 0.00 0.00 +0.150 HD ENDROOT BRANCH 53 67 ATOM 67 C LIG 1 1.754 5.058 2.105 0.00 0.00 +0.232 C ATOM 68 O LIG 1 2.859 4.775 2.576 0.00 0.00 -0.274 OA ATOM 69 N LIG 1 0.625 4.620 2.732 0.00 0.00 -0.328 N ATOM 70 H LIG 1 -0.288 4.600 2.280 0.00 0.00 +0.145 HD ATOM 71 H LIG 1 0.778 3.874 3.401 0.00 0.00 +0.145 HD ENDBRANCH 53 67 BRANCH 61 72 ATOM 72 C LIG 1 -5.139 4.056 -1.403 0.00 0.00 +0.067 C BRANCH 72 73 ATOM 73 C LIG 1 -5.987 5.220 -0.934 0.00 0.00 -0.045 A ATOM 74 C LIG 1 -5.524 6.537 -1.065 0.00 0.00 +0.007 A ATOM 75 C LIG 1 -6.312 7.615 -0.650 0.00 0.00 +0.045 A ATOM 76 C LIG 1 -7.566 7.375 -0.102 0.00 0.00 +0.117 A ATOM 77 C LIG 1 -8.044 6.079 0.033 0.00 0.00 +0.045 A ATOM 78 C LIG 1 -7.260 5.001 -0.384 0.00 0.00 +0.007 A BRANCH 76 79 ATOM 79 O LIG 1 -8.369 8.396 0.311 0.00 0.00 -0.507 OA ATOM 80 H LIG 1 -7.909 9.237 0.157 0.00 0.00 +0.292 HD ENDBRANCH 76 79 ENDBRANCH 72 73 ENDBRANCH 61 72 BRANCH 38 81 ATOM 81 C LIG 1 7.786 3.737 0.127 0.00 0.00 +0.033 C BRANCH 81 82 ATOM 82 C LIG 1 8.146 3.964 -1.351 0.00 0.00 +0.023 C BRANCH 82 83 ATOM 83 C LIG 1 9.401 3.236 -1.831 0.00 0.00 +0.115 C BRANCH 83 84 ATOM 84 N LIG 1 9.748 3.669 -3.179 0.00 0.00 -0.356 N ATOM 85 H LIG 1 9.024 3.428 -3.845 0.00 0.00 +0.162 HD BRANCH 84 86 ATOM 86 C LIG 1 10.412 4.811 -3.459 0.00 0.00 +0.188 C ATOM 87 N LIG 1 10.228 5.518 -4.515 0.00 0.00 -0.269 NA ATOM 88 H LIG 1 9.495 5.089 -5.082 0.00 0.00 +0.190 HD BRANCH 86 89 ATOM 89 N LIG 1 11.350 5.188 -2.570 0.00 0.00 -0.370 N ATOM 90 H LIG 1 11.966 4.421 -2.332 0.00 0.00 +0.159 HD ATOM 91 H LIG 1 11.883 5.959 -2.960 0.00 0.00 +0.159 HD ENDBRANCH 86 89 ENDBRANCH 84 86 ENDBRANCH 83 84 ENDBRANCH 82 83 ENDBRANCH 81 82 ENDBRANCH 38 81 BRANCH 33 92 ATOM 92 C LIG 1 7.872 -1.416 2.830 0.00 0.00 +0.152 C BRANCH 92 93 ATOM 93 C LIG 1 7.848 -0.472 3.999 0.00 0.00 +0.307 C ATOM 94 O LIG 1 7.505 0.699 3.976 0.00 0.00 -0.251 OA BRANCH 93 95 ATOM 95 O LIG 1 8.212 -1.071 5.147 0.00 0.00 -0.481 OA ATOM 96 H LIG 1 8.191 -0.360 5.824 0.00 0.00 +0.295 HD ENDBRANCH 93 95 ENDBRANCH 92 93 ENDBRANCH 33 92 BRANCH 28 97 ATOM 97 C LIG 1 5.907 -4.015 1.256 0.00 0.00 +0.032 C BRANCH 97 98 ATOM 98 C LIG 1 6.076 -5.180 0.269 0.00 0.00 +0.003 C BRANCH 98 99 ATOM 99 C LIG 1 6.769 -6.402 0.883 0.00 0.00 +0.015 C BRANCH 99 100 ATOM 100 C LIG 1 6.075 -7.023 2.098 0.00 0.00 +0.077 C BRANCH 100 101 ATOM 101 N LIG 1 4.726 -7.487 1.805 0.00 0.00 -0.330 NA ATOM 102 H LIG 1 4.120 -6.689 1.613 0.00 0.00 +0.118 HD ATOM 103 H LIG 1 4.733 -8.054 0.958 0.00 0.00 +0.118 HD ENDBRANCH 100 101 ENDBRANCH 99 100 ENDBRANCH 98 99 ENDBRANCH 97 98 ENDBRANCH 28 97 BRANCH 11 104 ATOM 104 C LIG 1 -3.442 -4.734 1.291 0.00 0.00 +0.067 C BRANCH 104 105 ATOM 105 C LIG 1 -2.863 -5.547 0.148 0.00 0.00 -0.045 A ATOM 106 C LIG 1 -1.716 -6.327 0.344 0.00 0.00 +0.004 A ATOM 107 C LIG 1 -1.162 -7.056 -0.710 0.00 0.00 +0.000 A ATOM 108 C LIG 1 -1.748 -7.013 -1.973 0.00 0.00 +0.000 A ATOM 109 C LIG 1 -2.892 -6.247 -2.180 0.00 0.00 +0.000 A ATOM 110 C LIG 1 -3.450 -5.521 -1.126 0.00 0.00 +0.004 A ENDBRANCH 104 105 ENDBRANCH 11 104 BRANCH 6 111 ATOM 111 C LIG 1 -6.755 -2.981 -0.109 0.00 0.00 +0.033 C BRANCH 111 112 ATOM 112 C LIG 1 -8.083 -3.022 0.653 0.00 0.00 +0.023 C BRANCH 112 113 ATOM 113 C LIG 1 -7.970 -3.530 2.089 0.00 0.00 +0.115 C BRANCH 113 114 ATOM 114 N LIG 1 -9.284 -3.581 2.690 0.00 0.00 -0.356 N ATOM 115 H LIG 1 -9.370 -3.070 3.564 0.00 0.00 +0.162 HD BRANCH 114 116 ATOM 116 C LIG 1 -10.138 -4.622 2.613 0.00 0.00 +0.188 C ATOM 117 N LIG 1 -10.053 -5.681 1.899 0.00 0.00 -0.269 NA ATOM 118 H LIG 1 -9.199 -5.659 1.344 0.00 0.00 +0.190 HD BRANCH 116 119 ATOM 119 N LIG 1 -11.209 -4.447 3.410 0.00 0.00 -0.370 N ATOM 120 H LIG 1 -11.664 -3.556 3.250 0.00 0.00 +0.159 HD ATOM 121 H LIG 1 -11.869 -5.202 3.236 0.00 0.00 +0.159 HD ENDBRANCH 116 119 ENDBRANCH 114 116 ENDBRANCH 113 114 ENDBRANCH 112 113 ENDBRANCH 111 112 ENDBRANCH 6 111 BRANCH 1 122 ATOM 122 C LIG 1 -6.938 -0.030 -2.479 0.00 0.00 +0.034 C BRANCH 122 124 ATOM 123 C LIG 1 -8.817 1.629 -3.026 0.00 0.00 +0.007 C ATOM 124 C LIG 1 -8.428 0.163 -2.834 0.00 0.00 -0.015 C ATOM 125 C LIG 1 -9.379 -0.519 -1.857 0.00 0.00 +0.007 C ENDBRANCH 122 124 ENDBRANCH 1 122 TORSDOF 28