REMARK Name = BDB062984 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.908 1.955 -1.643 0.00 0.00 +0.169 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.735 1.569 -0.047 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.055 2.442 -0.875 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -2.051 3.426 -0.637 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -2.442 0.377 0.030 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.853 2.212 0.801 0.00 0.00 +0.169 C BRANCH 6 8 ATOM 7 C LIG 1 -5.671 0.557 0.502 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -4.727 1.157 1.313 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -4.446 0.687 2.168 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -5.861 0.931 -0.655 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 -6.500 -0.568 1.167 0.00 0.00 +0.163 C BRANCH 11 13 ATOM 12 C LIG 1 -8.893 -0.818 0.475 0.00 0.00 +0.234 C ATOM 13 N LIG 1 -7.551 -0.989 0.244 0.00 0.00 -0.302 N ATOM 14 H LIG 1 -7.242 -1.270 -0.680 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -9.337 -0.269 1.483 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 -9.789 -1.328 -0.675 0.00 0.00 +0.159 C BRANCH 16 18 ATOM 17 C LIG 1 -11.480 -2.661 0.518 0.00 0.00 +0.231 C ATOM 18 N LIG 1 -11.147 -1.531 -0.206 0.00 0.00 -0.303 N ATOM 19 H LIG 1 -11.741 -0.727 -0.043 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 -10.678 -3.560 0.757 0.00 0.00 -0.274 OA BRANCH 17 21 ATOM 21 C LIG 1 -12.891 -2.626 1.125 0.00 0.00 +0.200 C BRANCH 21 23 ATOM 22 C LIG 1 -14.388 -2.142 -0.747 0.00 0.00 +0.234 C ATOM 23 N LIG 1 -13.783 -1.713 0.420 0.00 0.00 -0.305 N ATOM 24 H LIG 1 -14.352 -1.096 0.981 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 -14.063 -3.182 -1.317 0.00 0.00 -0.274 OA BRANCH 22 28 ATOM 26 C LIG 1 -16.737 -0.313 0.501 0.00 0.00 +0.237 C ATOM 27 N LIG 1 -15.861 -0.048 -0.534 0.00 0.00 -0.288 N ATOM 28 C LIG 1 -15.377 -1.151 -1.387 0.00 0.00 +0.162 C ATOM 29 C LIG 1 -14.664 -0.438 -2.540 0.00 0.00 +0.033 C ATOM 30 C LIG 1 -15.428 0.866 -2.672 0.00 0.00 +0.021 C ATOM 31 C LIG 1 -15.740 1.230 -1.228 0.00 0.00 +0.109 C ATOM 32 O LIG 1 -16.967 -1.476 0.851 0.00 0.00 -0.274 OA BRANCH 26 33 ATOM 33 C LIG 1 -17.299 0.876 1.321 0.00 0.00 +0.162 C BRANCH 33 36 ATOM 34 C LIG 1 -20.867 -0.120 2.065 0.00 0.00 +0.109 C ATOM 35 C LIG 1 -19.747 0.635 1.404 0.00 0.00 +0.211 C ATOM 36 N LIG 1 -18.518 0.421 1.990 0.00 0.00 -0.304 N ATOM 37 H LIG 1 -18.426 -0.454 2.499 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 -19.922 1.363 0.433 0.00 0.00 -0.276 OA ENDBRANCH 33 36 BRANCH 33 39 ATOM 39 C LIG 1 -16.241 1.406 2.316 0.00 0.00 +0.012 C ATOM 40 C LIG 1 -15.912 0.421 3.444 0.00 0.00 +0.009 C ATOM 41 C LIG 1 -16.682 2.745 2.915 0.00 0.00 +0.009 C ENDBRANCH 33 39 ENDBRANCH 26 33 ENDBRANCH 22 28 ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 16 18 BRANCH 16 42 ATOM 42 C LIG 1 -9.743 -0.385 -1.884 0.00 0.00 +0.041 C BRANCH 42 43 ATOM 43 C LIG 1 -10.044 1.077 -1.542 0.00 0.00 +0.098 C BRANCH 43 44 ATOM 44 C LIG 1 -10.072 1.937 -2.786 0.00 0.00 +0.211 C ATOM 45 O LIG 1 -10.461 1.553 -3.882 0.00 0.00 -0.276 OA ATOM 46 N LIG 1 -9.688 3.231 -2.592 0.00 0.00 -0.329 N ATOM 47 H LIG 1 -9.606 3.791 -3.432 0.00 0.00 +0.145 HD ATOM 48 H LIG 1 -9.085 3.475 -1.819 0.00 0.00 +0.145 HD ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 16 42 ENDBRANCH 12 16 ENDBRANCH 11 13 BRANCH 11 49 ATOM 49 C LIG 1 -5.659 -1.769 1.640 0.00 0.00 +0.067 C BRANCH 49 50 ATOM 50 C LIG 1 -5.317 -2.779 0.561 0.00 0.00 -0.045 A ATOM 51 C LIG 1 -6.128 -3.912 0.379 0.00 0.00 +0.006 A ATOM 52 C LIG 1 -5.838 -4.842 -0.620 0.00 0.00 +0.033 A ATOM 53 C LIG 1 -4.728 -4.641 -1.448 0.00 0.00 +0.126 A ATOM 54 C LIG 1 -3.916 -3.513 -1.283 0.00 0.00 +0.033 A ATOM 55 C LIG 1 -4.214 -2.589 -0.281 0.00 0.00 +0.006 A BRANCH 53 56 ATOM 56 N LIG 1 -4.412 -5.617 -2.498 0.00 0.00 +0.056 N ATOM 57 O LIG 1 -3.425 -5.392 -3.214 0.00 0.00 -0.126 OA ATOM 58 O LIG 1 -5.147 -6.609 -2.608 0.00 0.00 -0.126 OA ENDBRANCH 53 56 ENDBRANCH 49 50 ENDBRANCH 11 49 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 59 ATOM 59 C LIG 1 -3.213 3.027 1.919 0.00 0.00 +0.152 C BRANCH 59 60 ATOM 60 C LIG 1 -4.249 3.575 2.855 0.00 0.00 +0.307 C ATOM 61 O LIG 1 -4.610 2.986 3.864 0.00 0.00 -0.251 OA BRANCH 60 62 ATOM 62 O LIG 1 -4.765 4.765 2.483 0.00 0.00 -0.481 OA ATOM 63 H LIG 1 -4.390 5.159 1.675 0.00 0.00 +0.295 HD ENDBRANCH 60 62 ENDBRANCH 59 60 ENDBRANCH 6 59 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 64 ATOM 64 C LIG 1 0.303 1.853 -0.698 0.00 0.00 +0.234 C ATOM 65 N LIG 1 1.230 0.902 -1.069 0.00 0.00 -0.303 N ATOM 66 H LIG 1 1.207 0.578 -2.031 0.00 0.00 +0.149 HD ATOM 67 O LIG 1 0.434 2.583 0.284 0.00 0.00 -0.274 OA BRANCH 65 68 ATOM 68 C LIG 1 2.518 0.805 -0.397 0.00 0.00 +0.156 C ATOM 69 C LIG 1 2.992 -0.644 -0.392 0.00 0.00 +0.038 C BRANCH 68 70 ATOM 70 C LIG 1 3.539 1.700 -1.132 0.00 0.00 +0.234 C ATOM 71 N LIG 1 4.740 1.853 -0.474 0.00 0.00 -0.302 N ATOM 72 H LIG 1 4.884 1.387 0.415 0.00 0.00 +0.150 HD ATOM 73 O LIG 1 3.313 2.207 -2.232 0.00 0.00 -0.274 OA BRANCH 71 74 ATOM 74 C LIG 1 5.886 2.561 -1.065 0.00 0.00 +0.169 C BRANCH 74 75 ATOM 75 C LIG 1 7.081 1.579 -1.054 0.00 0.00 +0.234 C ATOM 76 N LIG 1 6.776 0.343 -1.579 0.00 0.00 -0.302 N ATOM 77 H LIG 1 5.880 0.215 -2.046 0.00 0.00 +0.150 HD ATOM 78 O LIG 1 8.207 1.873 -0.669 0.00 0.00 -0.274 OA BRANCH 76 79 ATOM 79 C LIG 1 7.763 -0.719 -1.755 0.00 0.00 +0.159 C BRANCH 79 80 ATOM 80 C LIG 1 7.162 -1.672 -2.805 0.00 0.00 +0.231 C ATOM 81 O LIG 1 5.955 -1.732 -3.035 0.00 0.00 -0.274 OA ATOM 82 N LIG 1 8.035 -2.486 -3.463 0.00 0.00 -0.328 N ATOM 83 H LIG 1 9.030 -2.306 -3.485 0.00 0.00 +0.145 HD ATOM 84 H LIG 1 7.651 -3.067 -4.199 0.00 0.00 +0.145 HD ENDBRANCH 79 80 BRANCH 79 85 ATOM 85 C LIG 1 8.020 -1.436 -0.420 0.00 0.00 +0.032 C BRANCH 85 86 ATOM 86 C LIG 1 9.296 -2.281 -0.421 0.00 0.00 +0.004 C BRANCH 86 87 ATOM 87 C LIG 1 9.534 -3.015 0.906 0.00 0.00 +0.019 C BRANCH 87 88 ATOM 88 C LIG 1 9.877 -2.107 2.090 0.00 0.00 +0.103 C BRANCH 88 89 ATOM 89 N LIG 1 11.094 -1.327 1.877 0.00 0.00 -0.326 N ATOM 90 H LIG 1 10.977 -0.498 1.309 0.00 0.00 +0.148 HD BRANCH 89 91 ATOM 91 C LIG 1 12.404 -1.764 2.045 0.00 0.00 +0.135 C ATOM 92 S LIG 1 12.823 -3.264 2.652 0.00 0.00 -0.019 S BRANCH 91 93 ATOM 93 N LIG 1 13.271 -0.733 1.696 0.00 0.00 -0.297 N ATOM 94 H LIG 1 12.882 0.184 1.870 0.00 0.00 +0.154 HD BRANCH 93 95 ATOM 95 C LIG 1 14.660 -0.750 1.439 0.00 0.00 +0.033 A ATOM 96 C LIG 1 15.350 -1.867 0.966 0.00 0.00 +0.038 A ATOM 97 C LIG 1 16.713 -1.744 0.743 0.00 0.00 +0.068 A ATOM 98 C LIG 1 17.641 -2.750 0.248 0.00 0.00 +0.341 C ATOM 99 O LIG 1 18.876 -2.171 0.201 0.00 0.00 -0.440 OA ATOM 100 C LIG 1 18.858 -0.794 0.665 0.00 0.00 +0.196 C ATOM 101 C LIG 1 19.367 0.109 -0.440 0.00 0.00 +0.047 A ATOM 102 C LIG 1 20.134 1.229 -0.092 0.00 0.00 +0.140 A ATOM 103 C LIG 1 20.581 2.120 -1.067 0.00 0.00 +0.092 A ATOM 104 C LIG 1 20.276 1.888 -2.402 0.00 0.00 +0.120 A ATOM 105 C LIG 1 19.516 0.785 -2.777 0.00 0.00 +0.046 A ATOM 106 O LIG 1 20.477 1.522 1.205 0.00 0.00 -0.455 OA ATOM 107 C LIG 1 20.431 0.501 2.127 0.00 0.00 +0.140 A ATOM 108 C LIG 1 21.144 0.702 3.310 0.00 0.00 +0.092 A ATOM 109 C LIG 1 21.172 -0.301 4.271 0.00 0.00 +0.120 A ATOM 110 C LIG 1 20.496 -1.498 4.072 0.00 0.00 +0.046 A ATOM 111 C LIG 1 19.759 -1.685 2.900 0.00 0.00 +0.015 A ATOM 112 C LIG 1 19.059 -0.102 -1.797 0.00 0.00 +0.015 A ATOM 113 C LIG 1 19.712 -0.681 1.915 0.00 0.00 +0.047 A ATOM 114 O LIG 1 17.368 -3.888 -0.075 0.00 0.00 -0.245 OA ATOM 115 C LIG 1 17.407 -0.573 0.962 0.00 0.00 +0.019 A ATOM 116 C LIG 1 16.733 0.558 1.397 0.00 0.00 +0.011 A ATOM 117 C LIG 1 15.354 0.464 1.622 0.00 0.00 +0.024 A BRANCH 104 118 ATOM 118 O LIG 1 20.743 2.777 -3.323 0.00 0.00 -0.507 OA ATOM 119 H LIG 1 20.477 2.474 -4.211 0.00 0.00 +0.292 HD ENDBRANCH 104 118 BRANCH 109 120 ATOM 120 O LIG 1 21.888 -0.072 5.408 0.00 0.00 -0.507 OA ATOM 121 H LIG 1 21.933 -0.897 5.919 0.00 0.00 +0.292 HD ENDBRANCH 109 120 ENDBRANCH 93 95 ENDBRANCH 91 93 ENDBRANCH 89 91 ENDBRANCH 88 89 ENDBRANCH 87 88 ENDBRANCH 86 87 ENDBRANCH 85 86 ENDBRANCH 79 85 ENDBRANCH 76 79 ENDBRANCH 74 75 BRANCH 74 122 ATOM 122 C LIG 1 6.192 3.833 -0.286 0.00 0.00 +0.152 C BRANCH 122 123 ATOM 123 C LIG 1 7.119 4.721 -1.065 0.00 0.00 +0.307 C ATOM 124 O LIG 1 7.504 4.566 -2.212 0.00 0.00 -0.251 OA BRANCH 123 125 ATOM 125 O LIG 1 7.501 5.796 -0.348 0.00 0.00 -0.481 OA ATOM 126 H LIG 1 8.100 6.287 -0.951 0.00 0.00 +0.295 HD ENDBRANCH 123 125 ENDBRANCH 122 123 ENDBRANCH 74 122 ENDBRANCH 71 74 ENDBRANCH 68 70 ENDBRANCH 65 68 ENDBRANCH 1 64 BRANCH 1 127 ATOM 127 C LIG 1 -0.546 2.890 -2.787 0.00 0.00 +0.152 C BRANCH 127 128 ATOM 128 C LIG 1 -1.590 2.829 -3.857 0.00 0.00 +0.307 C ATOM 129 O LIG 1 -2.470 3.652 -4.040 0.00 0.00 -0.251 OA BRANCH 128 130 ATOM 130 O LIG 1 -1.483 1.735 -4.632 0.00 0.00 -0.481 OA ATOM 131 H LIG 1 -2.216 1.823 -5.280 0.00 0.00 +0.295 HD ENDBRANCH 128 130 ENDBRANCH 127 128 ENDBRANCH 1 127 TORSDOF 45