REMARK Name = BDB064409 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.732 3.750 2.135 0.00 0.00 -0.302 N ATOM 2 H LIG 1 -1.751 3.711 2.176 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 -0.228 4.965 1.652 0.00 0.00 +0.234 C ATOM 4 O LIG 1 0.907 5.070 1.197 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -0.043 2.542 1.699 0.00 0.00 +0.159 C BRANCH 5 8 ATOM 6 N LIG 1 -1.520 0.993 2.991 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -1.329 1.615 3.776 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -0.874 1.233 1.808 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -0.823 0.382 0.917 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 C LIG 1 -2.174 -0.291 3.315 0.00 0.00 +0.162 C BRANCH 10 11 ATOM 11 C LIG 1 -1.119 -1.454 3.220 0.00 0.00 +0.234 C ATOM 12 N LIG 1 -1.426 -2.528 2.422 0.00 0.00 -0.302 N ATOM 13 H LIG 1 -2.155 -2.376 1.724 0.00 0.00 +0.150 HD ATOM 14 O LIG 1 -0.057 -1.376 3.846 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 -0.551 -3.679 2.126 0.00 0.00 +0.168 C ATOM 16 C LIG 1 -1.449 -4.698 1.384 0.00 0.00 +0.234 C ATOM 17 O LIG 1 -2.195 -5.470 1.992 0.00 0.00 -0.274 OA ATOM 18 N LIG 1 -1.575 -4.654 0.027 0.00 0.00 -0.302 N ATOM 19 H LIG 1 -2.257 -5.342 -0.295 0.00 0.00 +0.150 HD ATOM 20 C LIG 1 -0.928 -3.795 -0.974 0.00 0.00 +0.161 C ATOM 21 C LIG 1 -1.466 -2.351 -0.813 0.00 0.00 +0.234 C ATOM 22 O LIG 1 -2.513 -2.122 -0.198 0.00 0.00 -0.274 OA ATOM 23 N LIG 1 -0.773 -1.286 -1.304 0.00 0.00 -0.302 N ATOM 24 H LIG 1 -1.134 -0.404 -0.943 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 0.522 -1.246 -2.000 0.00 0.00 +0.161 C ATOM 26 C LIG 1 1.698 -1.533 -1.034 0.00 0.00 +0.234 C ATOM 27 O LIG 1 2.780 -1.981 -1.421 0.00 0.00 -0.274 OA ATOM 28 N LIG 1 1.445 -1.236 0.284 0.00 0.00 -0.302 N ATOM 29 H LIG 1 0.626 -0.656 0.482 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 2.429 -1.423 1.349 0.00 0.00 +0.160 C ATOM 31 C LIG 1 2.935 -2.874 1.417 0.00 0.00 +0.050 C ATOM 32 C LIG 1 2.930 -3.430 2.843 0.00 0.00 +0.106 C ATOM 33 N LIG 1 2.461 -4.804 2.859 0.00 0.00 -0.315 N ATOM 34 H LIG 1 3.112 -5.527 2.563 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 1.183 -5.276 2.949 0.00 0.00 +0.215 C ATOM 36 O LIG 1 0.982 -6.455 2.667 0.00 0.00 -0.276 OA ATOM 37 C LIG 1 0.056 -4.353 3.360 0.00 0.00 +0.127 C BRANCH 30 38 ATOM 38 C LIG 1 3.561 -0.379 1.232 0.00 0.00 +0.234 C ATOM 39 N LIG 1 4.563 -0.486 2.188 0.00 0.00 -0.302 N ATOM 40 H LIG 1 4.235 -0.822 3.087 0.00 0.00 +0.150 HD ATOM 41 O LIG 1 3.559 0.513 0.390 0.00 0.00 -0.274 OA BRANCH 39 42 ATOM 42 C LIG 1 5.588 0.581 2.231 0.00 0.00 +0.161 C BRANCH 42 43 ATOM 43 C LIG 1 6.448 0.460 0.935 0.00 0.00 +0.234 C ATOM 44 N LIG 1 6.675 -0.843 0.528 0.00 0.00 -0.302 N ATOM 45 H LIG 1 6.099 -1.522 1.007 0.00 0.00 +0.150 HD ATOM 46 O LIG 1 6.987 1.429 0.405 0.00 0.00 -0.274 OA BRANCH 44 47 ATOM 47 C LIG 1 7.097 -1.217 -0.832 0.00 0.00 +0.159 C BRANCH 47 48 ATOM 48 C LIG 1 8.575 -0.928 -1.177 0.00 0.00 +0.231 C ATOM 49 O LIG 1 9.210 -1.619 -1.974 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 9.126 0.206 -0.665 0.00 0.00 -0.328 N ATOM 51 H LIG 1 8.513 0.924 -0.278 0.00 0.00 +0.145 HD ATOM 52 H LIG 1 10.028 0.494 -1.019 0.00 0.00 +0.145 HD ENDBRANCH 47 48 BRANCH 47 53 ATOM 53 C LIG 1 6.151 -0.643 -1.897 0.00 0.00 +0.043 C BRANCH 53 54 ATOM 54 C LIG 1 6.120 -1.489 -3.173 0.00 0.00 +0.123 C BRANCH 54 55 ATOM 55 C LIG 1 5.010 -1.067 -4.106 0.00 0.00 +0.305 C ATOM 56 O LIG 1 5.162 -0.502 -5.182 0.00 0.00 -0.251 OA BRANCH 55 57 ATOM 57 O LIG 1 3.776 -1.367 -3.657 0.00 0.00 -0.481 OA ATOM 58 H LIG 1 3.732 -1.756 -2.751 0.00 0.00 +0.295 HD ENDBRANCH 55 57 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 47 53 ENDBRANCH 44 47 ENDBRANCH 42 43 BRANCH 42 59 ATOM 59 C LIG 1 6.455 0.465 3.505 0.00 0.00 +0.012 C ATOM 60 C LIG 1 5.620 0.704 4.774 0.00 0.00 +0.009 C ATOM 61 C LIG 1 7.619 1.463 3.503 0.00 0.00 +0.009 C ENDBRANCH 42 59 ENDBRANCH 39 42 ENDBRANCH 30 38 BRANCH 25 62 ATOM 62 C LIG 1 0.706 0.068 -2.797 0.00 0.00 +0.012 C ATOM 63 C LIG 1 0.933 1.310 -1.942 0.00 0.00 +0.009 C ATOM 64 C LIG 1 -0.489 0.321 -3.719 0.00 0.00 +0.009 C ENDBRANCH 25 62 BRANCH 20 65 ATOM 65 C LIG 1 -1.140 -4.324 -2.415 0.00 0.00 +0.012 C ATOM 66 C LIG 1 -0.423 -5.663 -2.614 0.00 0.00 +0.009 C ATOM 67 C LIG 1 -2.616 -4.447 -2.815 0.00 0.00 +0.009 C ENDBRANCH 20 65 ENDBRANCH 12 15 ENDBRANCH 10 11 BRANCH 10 68 ATOM 68 C LIG 1 -3.560 -0.494 2.643 0.00 0.00 +0.015 C ATOM 69 C LIG 1 -4.325 -1.647 3.315 0.00 0.00 +0.010 C BRANCH 68 71 ATOM 70 C LIG 1 -5.830 0.656 2.196 0.00 0.00 +0.004 C ATOM 71 C LIG 1 -4.402 0.799 2.703 0.00 0.00 +0.002 C ENDBRANCH 68 71 ENDBRANCH 10 68 ENDBRANCH 6 10 ENDBRANCH 5 8 BRANCH 5 72 ATOM 72 C LIG 1 1.382 2.368 2.274 0.00 0.00 +0.043 C BRANCH 72 73 ATOM 73 C LIG 1 1.577 2.637 3.764 0.00 0.00 +0.123 C BRANCH 73 74 ATOM 74 C LIG 1 1.032 1.513 4.585 0.00 0.00 +0.305 C ATOM 75 O LIG 1 -0.008 1.552 5.230 0.00 0.00 -0.251 OA BRANCH 74 76 ATOM 76 O LIG 1 1.736 0.372 4.431 0.00 0.00 -0.481 OA ATOM 77 H LIG 1 1.100 -0.347 4.689 0.00 0.00 +0.295 HD ENDBRANCH 74 76 ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 5 72 ENDBRANCH 1 5 BRANCH 3 78 ATOM 78 C LIG 1 -1.274 6.086 1.527 0.00 0.00 +0.159 C BRANCH 78 79 ATOM 79 N LIG 1 -2.042 6.266 2.746 0.00 0.00 -0.302 N ATOM 80 H LIG 1 -2.860 5.679 2.864 0.00 0.00 +0.150 HD ATOM 81 C LIG 1 -1.575 6.884 3.884 0.00 0.00 +0.234 C ATOM 82 O LIG 1 -0.443 7.348 3.974 0.00 0.00 -0.274 OA BRANCH 81 83 ATOM 83 C LIG 1 -2.645 7.061 4.996 0.00 0.00 +0.159 C BRANCH 83 84 ATOM 84 N LIG 1 -3.704 6.050 4.881 0.00 0.00 -0.302 N ATOM 85 H LIG 1 -3.502 5.146 5.291 0.00 0.00 +0.150 HD ATOM 86 C LIG 1 -4.873 6.292 4.194 0.00 0.00 +0.234 C ATOM 87 O LIG 1 -5.092 7.378 3.653 0.00 0.00 -0.274 OA BRANCH 86 88 ATOM 88 C LIG 1 -5.825 5.096 3.942 0.00 0.00 +0.169 C BRANCH 88 89 ATOM 89 N LIG 1 -5.839 4.839 2.487 0.00 0.00 -0.302 N ATOM 90 H LIG 1 -6.430 5.473 1.954 0.00 0.00 +0.150 HD ATOM 91 C LIG 1 -4.741 4.337 1.819 0.00 0.00 +0.239 C ATOM 92 O LIG 1 -3.694 4.035 2.396 0.00 0.00 -0.273 OA BRANCH 91 93 ATOM 93 C LIG 1 -4.934 4.196 0.298 0.00 0.00 +0.255 C BRANCH 93 94 ATOM 94 O LIG 1 -3.775 3.645 -0.325 0.00 0.00 -0.368 OA BRANCH 94 95 ATOM 95 C LIG 1 -4.012 2.408 -0.999 0.00 0.00 +0.188 C BRANCH 95 96 ATOM 96 C LIG 1 -4.614 2.617 -2.394 0.00 0.00 +0.188 C BRANCH 96 97 ATOM 97 O LIG 1 -4.942 1.352 -2.980 0.00 0.00 -0.376 OA BRANCH 97 98 ATOM 98 C LIG 1 -5.520 1.481 -4.287 0.00 0.00 +0.178 C BRANCH 98 99 ATOM 99 C LIG 1 -4.446 1.437 -5.376 0.00 0.00 +0.131 C BRANCH 99 100 ATOM 100 N LIG 1 -3.855 0.101 -5.497 0.00 0.00 -0.324 N ATOM 101 H LIG 1 -3.772 -0.390 -4.614 0.00 0.00 +0.148 HD BRANCH 100 102 ATOM 102 C LIG 1 -2.892 -0.266 -6.434 0.00 0.00 +0.135 C ATOM 103 S LIG 1 -2.350 0.729 -7.660 0.00 0.00 -0.019 S BRANCH 102 104 ATOM 104 N LIG 1 -2.533 -1.591 -6.224 0.00 0.00 -0.297 N ATOM 105 H LIG 1 -3.309 -2.164 -5.911 0.00 0.00 +0.154 HD BRANCH 104 106 ATOM 106 C LIG 1 -1.350 -2.288 -6.561 0.00 0.00 +0.033 A ATOM 107 C LIG 1 -0.117 -1.667 -6.774 0.00 0.00 +0.038 A ATOM 108 C LIG 1 1.046 -2.433 -6.972 0.00 0.00 +0.068 A ATOM 109 C LIG 1 0.984 -3.837 -6.967 0.00 0.00 -0.002 A ATOM 110 C LIG 1 -0.258 -4.453 -6.763 0.00 0.00 +0.011 A ATOM 111 C LIG 1 -1.410 -3.686 -6.557 0.00 0.00 +0.024 A BRANCH 109 112 ATOM 112 C LIG 1 2.194 -4.699 -7.081 0.00 0.00 +0.004 A ATOM 113 C LIG 1 3.089 -4.946 -5.921 0.00 0.00 +0.026 A ATOM 114 C LIG 1 4.283 -5.644 -6.108 0.00 0.00 +0.140 A ATOM 115 C LIG 1 5.185 -5.845 -5.058 0.00 0.00 +0.092 A ATOM 116 C LIG 1 4.873 -5.361 -3.794 0.00 0.00 +0.120 A ATOM 117 C LIG 1 3.674 -4.702 -3.567 0.00 0.00 +0.046 A ATOM 118 O LIG 1 4.638 -6.178 -7.319 0.00 0.00 -0.455 OA ATOM 119 C LIG 1 3.766 -6.063 -8.393 0.00 0.00 +0.140 A ATOM 120 C LIG 1 4.076 -6.692 -9.534 0.00 0.00 +0.097 A ATOM 121 C LIG 1 3.203 -6.593 -10.720 0.00 0.00 +0.183 A ATOM 122 O LIG 1 3.442 -7.226 -11.740 0.00 0.00 -0.288 OA ATOM 123 C LIG 1 2.031 -5.696 -10.633 0.00 0.00 +0.051 A ATOM 124 C LIG 1 1.731 -5.070 -9.487 0.00 0.00 +0.016 A ATOM 125 C LIG 1 2.790 -4.484 -4.628 0.00 0.00 +0.016 A ATOM 126 C LIG 1 2.538 -5.258 -8.272 0.00 0.00 +0.026 A BRANCH 116 127 ATOM 127 O LIG 1 5.730 -5.499 -2.743 0.00 0.00 -0.507 OA ATOM 128 H LIG 1 6.511 -5.995 -3.045 0.00 0.00 +0.292 HD ENDBRANCH 116 127 ENDBRANCH 109 112 BRANCH 108 129 ATOM 129 C LIG 1 2.344 -1.735 -7.138 0.00 0.00 +0.337 C ATOM 130 O LIG 1 3.202 -2.006 -7.953 0.00 0.00 -0.245 OA BRANCH 129 131 ATOM 131 O LIG 1 2.476 -0.789 -6.193 0.00 0.00 -0.477 OA ATOM 132 H LIG 1 3.433 -0.521 -6.194 0.00 0.00 +0.295 HD ENDBRANCH 129 131 ENDBRANCH 108 129 ENDBRANCH 104 106 ENDBRANCH 102 104 ENDBRANCH 100 102 ENDBRANCH 99 100 ENDBRANCH 98 99 ENDBRANCH 97 98 ENDBRANCH 96 97 ENDBRANCH 95 96 ENDBRANCH 94 95 ENDBRANCH 93 94 ENDBRANCH 91 93 ENDBRANCH 88 89 BRANCH 88 133 ATOM 133 C LIG 1 -5.596 3.826 4.759 0.00 0.00 +0.152 C BRANCH 133 134 ATOM 134 C LIG 1 -5.891 4.067 6.213 0.00 0.00 +0.307 C ATOM 135 O LIG 1 -6.440 5.061 6.660 0.00 0.00 -0.251 OA BRANCH 134 136 ATOM 136 O LIG 1 -5.492 3.044 7.002 0.00 0.00 -0.481 OA ATOM 137 H LIG 1 -5.107 2.278 6.531 0.00 0.00 +0.295 HD ENDBRANCH 134 136 ENDBRANCH 133 134 ENDBRANCH 88 133 ENDBRANCH 86 88 ENDBRANCH 83 84 BRANCH 83 138 ATOM 138 C LIG 1 -1.982 7.011 6.378 0.00 0.00 +0.043 C BRANCH 138 139 ATOM 139 C LIG 1 -2.930 7.437 7.492 0.00 0.00 +0.123 C BRANCH 139 140 ATOM 140 C LIG 1 -2.216 7.392 8.810 0.00 0.00 +0.305 C ATOM 141 O LIG 1 -1.575 8.298 9.319 0.00 0.00 -0.251 OA BRANCH 140 142 ATOM 142 O LIG 1 -2.282 6.183 9.396 0.00 0.00 -0.481 OA ATOM 143 H LIG 1 -1.778 6.295 10.227 0.00 0.00 +0.295 HD ENDBRANCH 140 142 ENDBRANCH 139 140 ENDBRANCH 138 139 ENDBRANCH 83 138 ENDBRANCH 81 83 ENDBRANCH 78 79 BRANCH 78 144 ATOM 144 C LIG 1 -0.716 7.383 0.926 0.00 0.00 +0.043 C BRANCH 144 145 ATOM 145 C LIG 1 -1.811 8.384 0.550 0.00 0.00 +0.123 C BRANCH 145 146 ATOM 146 C LIG 1 -2.794 7.816 -0.438 0.00 0.00 +0.305 C ATOM 147 O LIG 1 -4.007 7.753 -0.300 0.00 0.00 -0.251 OA BRANCH 146 148 ATOM 148 O LIG 1 -2.209 7.350 -1.559 0.00 0.00 -0.481 OA ATOM 149 H LIG 1 -2.943 7.035 -2.120 0.00 0.00 +0.295 HD ENDBRANCH 146 148 ENDBRANCH 145 146 ENDBRANCH 144 145 ENDBRANCH 78 144 ENDBRANCH 3 78 TORSDOF 55