REMARK Name = BDB062965 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.225 -1.193 3.442 0.00 0.00 +0.169 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.490 -0.355 4.056 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.586 -0.768 3.099 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -1.693 -0.309 2.196 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -2.306 -0.485 5.261 0.00 0.00 -0.274 OA BRANCH 2 21 ATOM 6 C LIG 1 -10.084 -1.341 1.826 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -9.916 -0.001 2.583 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -10.238 0.096 3.770 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -9.223 1.050 2.053 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -9.126 1.797 2.731 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -9.049 1.447 0.652 0.00 0.00 +0.159 C ATOM 12 C LIG 1 -7.603 1.903 0.381 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -7.316 2.905 -0.259 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -6.701 0.947 0.803 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -7.050 0.335 1.531 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -5.260 0.944 0.568 0.00 0.00 +0.163 C ATOM 17 C LIG 1 -4.532 1.708 1.687 0.00 0.00 +0.234 C ATOM 18 O LIG 1 -4.777 2.868 2.009 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 -3.512 1.030 2.326 0.00 0.00 -0.302 N ATOM 20 H LIG 1 -2.918 1.762 2.712 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 -3.834 0.121 3.463 0.00 0.00 +0.159 C ATOM 22 C LIG 1 -4.663 -1.108 3.065 0.00 0.00 +0.036 C ATOM 23 C LIG 1 -5.141 -1.942 4.256 0.00 0.00 +0.029 C ATOM 24 C LIG 1 -5.837 -3.187 3.780 0.00 0.00 -0.031 C ATOM 25 C LIG 1 -7.115 -3.315 3.386 0.00 0.00 -0.031 C ATOM 26 C LIG 1 -8.177 -2.250 3.312 0.00 0.00 +0.029 C ATOM 27 C LIG 1 -8.754 -2.127 1.889 0.00 0.00 +0.036 C BRANCH 6 29 ATOM 28 C LIG 1 -10.658 -2.077 -0.520 0.00 0.00 +0.234 C ATOM 29 N LIG 1 -10.633 -1.128 0.481 0.00 0.00 -0.302 N ATOM 30 H LIG 1 -11.395 -0.462 0.411 0.00 0.00 +0.150 HD ATOM 31 O LIG 1 -10.005 -3.116 -0.495 0.00 0.00 -0.274 OA BRANCH 28 34 ATOM 32 C LIG 1 -13.623 -0.778 -1.079 0.00 0.00 +0.237 C ATOM 33 N LIG 1 -12.369 -0.540 -1.612 0.00 0.00 -0.288 N ATOM 34 C LIG 1 -11.451 -1.677 -1.783 0.00 0.00 +0.162 C ATOM 35 C LIG 1 -10.504 -1.247 -2.913 0.00 0.00 +0.033 C ATOM 36 C LIG 1 -10.596 0.273 -2.920 0.00 0.00 +0.021 C ATOM 37 C LIG 1 -12.046 0.528 -2.546 0.00 0.00 +0.109 C ATOM 38 O LIG 1 -13.847 -1.802 -0.428 0.00 0.00 -0.274 OA BRANCH 32 39 ATOM 39 C LIG 1 -14.720 0.300 -1.256 0.00 0.00 +0.162 C BRANCH 39 42 ATOM 40 C LIG 1 -17.610 -1.793 -2.523 0.00 0.00 +0.109 C ATOM 41 C LIG 1 -16.417 -0.876 -2.582 0.00 0.00 +0.211 C ATOM 42 N LIG 1 -15.996 -0.412 -1.353 0.00 0.00 -0.304 N ATOM 43 H LIG 1 -16.215 -1.007 -0.562 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 -15.879 -0.573 -3.643 0.00 0.00 -0.276 OA ENDBRANCH 39 42 BRANCH 39 45 ATOM 45 C LIG 1 -14.693 1.331 -0.106 0.00 0.00 +0.012 C ATOM 46 C LIG 1 -15.630 2.504 -0.417 0.00 0.00 +0.009 C ATOM 47 C LIG 1 -15.040 0.744 1.266 0.00 0.00 +0.009 C ENDBRANCH 39 45 ENDBRANCH 32 39 ENDBRANCH 28 34 ENDBRANCH 6 29 BRANCH 16 48 ATOM 48 C LIG 1 -4.787 1.427 -0.816 0.00 0.00 +0.067 C BRANCH 48 49 ATOM 49 C LIG 1 -5.386 0.644 -1.966 0.00 0.00 -0.045 A ATOM 50 C LIG 1 -6.232 1.280 -2.886 0.00 0.00 +0.004 A ATOM 51 C LIG 1 -6.809 0.565 -3.936 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -6.543 -0.795 -4.082 0.00 0.00 +0.000 A ATOM 53 C LIG 1 -5.698 -1.438 -3.179 0.00 0.00 +0.000 A ATOM 54 C LIG 1 -5.119 -0.723 -2.129 0.00 0.00 +0.004 A ENDBRANCH 48 49 ENDBRANCH 16 48 BRANCH 11 55 ATOM 55 C LIG 1 -10.123 2.442 0.208 0.00 0.00 +0.041 C BRANCH 55 56 ATOM 56 C LIG 1 -10.133 3.768 0.974 0.00 0.00 +0.098 C BRANCH 56 57 ATOM 57 C LIG 1 -11.254 4.663 0.484 0.00 0.00 +0.211 C ATOM 58 O LIG 1 -12.205 4.281 -0.191 0.00 0.00 -0.276 OA ATOM 59 N LIG 1 -11.165 5.957 0.900 0.00 0.00 -0.329 N ATOM 60 H LIG 1 -10.298 6.340 1.256 0.00 0.00 +0.145 HD ATOM 61 H LIG 1 -11.849 6.606 0.529 0.00 0.00 +0.145 HD ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 11 55 ENDBRANCH 2 21 ENDBRANCH 1 3 BRANCH 1 62 ATOM 62 C LIG 1 0.701 -0.035 3.021 0.00 0.00 +0.234 C ATOM 63 N LIG 1 1.994 -0.109 3.501 0.00 0.00 -0.303 N ATOM 64 H LIG 1 2.286 -0.942 4.003 0.00 0.00 +0.149 HD ATOM 65 O LIG 1 0.333 0.839 2.236 0.00 0.00 -0.274 OA BRANCH 63 66 ATOM 66 C LIG 1 3.046 0.669 2.848 0.00 0.00 +0.156 C ATOM 67 C LIG 1 4.248 0.822 3.770 0.00 0.00 +0.038 C BRANCH 66 68 ATOM 68 C LIG 1 3.427 -0.054 1.528 0.00 0.00 +0.234 C ATOM 69 N LIG 1 4.344 0.601 0.747 0.00 0.00 -0.302 N ATOM 70 H LIG 1 4.646 1.540 1.017 0.00 0.00 +0.150 HD ATOM 71 O LIG 1 2.935 -1.140 1.197 0.00 0.00 -0.274 OA BRANCH 69 72 ATOM 72 C LIG 1 4.637 0.213 -0.629 0.00 0.00 +0.169 C BRANCH 72 73 ATOM 73 C LIG 1 6.154 0.283 -0.901 0.00 0.00 +0.234 C ATOM 74 N LIG 1 6.555 -0.389 -2.045 0.00 0.00 -0.302 N ATOM 75 H LIG 1 5.832 -0.708 -2.680 0.00 0.00 +0.150 HD ATOM 76 O LIG 1 6.933 0.928 -0.205 0.00 0.00 -0.274 OA BRANCH 74 77 ATOM 77 C LIG 1 7.826 -0.035 -2.674 0.00 0.00 +0.159 C BRANCH 77 78 ATOM 78 C LIG 1 7.529 1.198 -3.556 0.00 0.00 +0.231 C ATOM 79 O LIG 1 6.391 1.486 -3.939 0.00 0.00 -0.274 OA ATOM 80 N LIG 1 8.608 1.938 -3.947 0.00 0.00 -0.328 N ATOM 81 H LIG 1 9.455 1.953 -3.393 0.00 0.00 +0.145 HD ATOM 82 H LIG 1 8.405 2.794 -4.452 0.00 0.00 +0.145 HD ENDBRANCH 77 78 BRANCH 77 83 ATOM 83 C LIG 1 8.352 -1.164 -3.564 0.00 0.00 +0.032 C BRANCH 83 84 ATOM 84 C LIG 1 8.686 -2.469 -2.834 0.00 0.00 +0.004 C BRANCH 84 85 ATOM 85 C LIG 1 9.770 -2.389 -1.756 0.00 0.00 +0.019 C BRANCH 85 86 ATOM 86 C LIG 1 11.073 -1.691 -2.154 0.00 0.00 +0.103 C BRANCH 86 87 ATOM 87 N LIG 1 11.653 -2.215 -3.388 0.00 0.00 -0.326 N ATOM 88 H LIG 1 11.005 -2.274 -4.164 0.00 0.00 +0.148 HD BRANCH 87 89 ATOM 89 C LIG 1 12.595 -3.175 -3.478 0.00 0.00 +0.135 C ATOM 90 S LIG 1 12.406 -4.361 -4.639 0.00 0.00 -0.019 S BRANCH 89 91 ATOM 91 N LIG 1 13.671 -3.224 -2.662 0.00 0.00 -0.297 N ATOM 92 H LIG 1 14.144 -4.121 -2.705 0.00 0.00 +0.154 HD BRANCH 91 93 ATOM 93 C LIG 1 14.401 -2.201 -2.019 0.00 0.00 +0.033 A ATOM 94 C LIG 1 14.140 -0.841 -2.183 0.00 0.00 +0.038 A ATOM 95 C LIG 1 14.912 0.058 -1.467 0.00 0.00 +0.068 A ATOM 96 C LIG 1 14.764 1.503 -1.400 0.00 0.00 +0.341 C ATOM 97 O LIG 1 15.726 1.963 -0.551 0.00 0.00 -0.440 OA ATOM 98 C LIG 1 16.573 0.895 -0.039 0.00 0.00 +0.196 C ATOM 99 C LIG 1 16.477 0.878 1.475 0.00 0.00 +0.047 A ATOM 100 C LIG 1 17.636 0.651 2.225 0.00 0.00 +0.140 A ATOM 101 C LIG 1 17.579 0.551 3.616 0.00 0.00 +0.092 A ATOM 102 C LIG 1 16.362 0.695 4.267 0.00 0.00 +0.120 A ATOM 103 C LIG 1 15.197 0.933 3.549 0.00 0.00 +0.046 A ATOM 104 O LIG 1 18.879 0.499 1.663 0.00 0.00 -0.455 OA ATOM 105 C LIG 1 19.055 0.903 0.361 0.00 0.00 +0.140 A ATOM 106 C LIG 1 20.380 1.071 -0.053 0.00 0.00 +0.092 A ATOM 107 C LIG 1 20.642 1.488 -1.351 0.00 0.00 +0.120 A ATOM 108 C LIG 1 19.605 1.731 -2.242 0.00 0.00 +0.046 A ATOM 109 C LIG 1 18.283 1.555 -1.831 0.00 0.00 +0.015 A ATOM 110 C LIG 1 15.253 1.025 2.156 0.00 0.00 +0.015 A ATOM 111 C LIG 1 17.990 1.137 -0.518 0.00 0.00 +0.047 A ATOM 112 O LIG 1 13.918 2.162 -1.972 0.00 0.00 -0.245 OA ATOM 113 C LIG 1 15.957 -0.323 -0.655 0.00 0.00 +0.019 A ATOM 114 C LIG 1 16.270 -1.667 -0.521 0.00 0.00 +0.011 A ATOM 115 C LIG 1 15.481 -2.603 -1.203 0.00 0.00 +0.024 A BRANCH 102 116 ATOM 116 O LIG 1 16.350 0.593 5.626 0.00 0.00 -0.507 OA ATOM 117 H LIG 1 15.437 0.691 5.937 0.00 0.00 +0.292 HD ENDBRANCH 102 116 BRANCH 107 118 ATOM 118 O LIG 1 21.918 1.674 -1.796 0.00 0.00 -0.507 OA ATOM 119 H LIG 1 22.529 1.551 -1.050 0.00 0.00 +0.292 HD ENDBRANCH 107 118 ENDBRANCH 91 93 ENDBRANCH 89 91 ENDBRANCH 87 89 ENDBRANCH 86 87 ENDBRANCH 85 86 ENDBRANCH 84 85 ENDBRANCH 83 84 ENDBRANCH 77 83 ENDBRANCH 74 77 ENDBRANCH 72 73 BRANCH 72 120 ATOM 120 C LIG 1 3.874 1.087 -1.632 0.00 0.00 +0.152 C BRANCH 120 121 ATOM 121 C LIG 1 4.272 2.535 -1.486 0.00 0.00 +0.307 C ATOM 122 O LIG 1 4.068 3.194 -0.468 0.00 0.00 -0.251 OA BRANCH 121 123 ATOM 123 O LIG 1 4.947 3.050 -2.527 0.00 0.00 -0.481 OA ATOM 124 H LIG 1 5.251 2.427 -3.228 0.00 0.00 +0.295 HD ENDBRANCH 121 123 ENDBRANCH 120 121 ENDBRANCH 72 120 ENDBRANCH 69 72 ENDBRANCH 66 68 ENDBRANCH 63 66 ENDBRANCH 1 62 BRANCH 1 125 ATOM 125 C LIG 1 0.133 -2.440 2.639 0.00 0.00 +0.152 C BRANCH 125 126 ATOM 126 C LIG 1 1.222 -3.204 3.330 0.00 0.00 +0.307 C ATOM 127 O LIG 1 1.051 -3.843 4.357 0.00 0.00 -0.251 OA BRANCH 126 128 ATOM 128 O LIG 1 2.439 -3.090 2.760 0.00 0.00 -0.481 OA ATOM 129 H LIG 1 2.498 -2.499 1.965 0.00 0.00 +0.295 HD ENDBRANCH 126 128 ENDBRANCH 125 126 ENDBRANCH 1 125 TORSDOF 35