REMARK Name = BDB046825 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.072 2.069 -0.247 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -1.000 2.295 0.835 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -1.299 2.285 2.034 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 0.291 2.597 0.513 0.00 0.00 -0.302 N ATOM 5 H LIG 1 0.851 2.737 1.349 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 1.060 2.216 -0.683 0.00 0.00 +0.159 C ATOM 7 C LIG 1 2.568 2.160 -0.319 0.00 0.00 +0.234 C ATOM 8 O LIG 1 3.471 2.511 -1.078 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 2.969 1.659 0.901 0.00 0.00 -0.302 N ATOM 10 H LIG 1 3.948 1.911 0.983 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 2.804 0.234 1.269 0.00 0.00 +0.169 C ATOM 12 C LIG 1 1.372 -0.247 1.497 0.00 0.00 +0.112 C ATOM 13 S LIG 1 1.361 -1.863 2.355 0.00 0.00 -0.091 S ATOM 14 S LIG 1 -0.424 -2.642 1.711 0.00 0.00 -0.091 S ATOM 15 C LIG 1 0.042 -3.390 0.109 0.00 0.00 +0.112 C ATOM 16 C LIG 1 -1.177 -3.731 -0.758 0.00 0.00 +0.169 C ATOM 17 C LIG 1 -1.792 -2.455 -1.351 0.00 0.00 +0.235 C ATOM 18 O LIG 1 -1.073 -1.610 -1.903 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 -3.135 -2.263 -1.447 0.00 0.00 -0.302 N ATOM 20 H LIG 1 -3.337 -1.377 -1.905 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 -4.272 -2.863 -0.727 0.00 0.00 +0.163 C ATOM 22 C LIG 1 -4.190 -2.421 0.749 0.00 0.00 +0.234 C ATOM 23 O LIG 1 -3.654 -3.116 1.614 0.00 0.00 -0.274 OA ATOM 24 N LIG 1 -4.612 -1.174 1.121 0.00 0.00 -0.302 N ATOM 25 H LIG 1 -4.417 -0.971 2.094 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -5.203 -0.129 0.284 0.00 0.00 +0.159 C ATOM 27 C LIG 1 -4.070 0.601 -0.465 0.00 0.00 +0.234 C ATOM 28 O LIG 1 -4.034 0.613 -1.694 0.00 0.00 -0.274 OA ATOM 29 N LIG 1 -3.121 1.216 0.314 0.00 0.00 -0.302 N ATOM 30 H LIG 1 -3.193 1.193 1.327 0.00 0.00 +0.150 HD ENDROOT BRANCH 16 31 ATOM 31 N LIG 1 -0.731 -4.480 -1.949 0.00 0.00 -0.303 N ATOM 32 H LIG 1 -0.232 -3.942 -2.653 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 -1.239 -5.703 -2.302 0.00 0.00 +0.211 C ATOM 34 O LIG 1 -2.025 -6.342 -1.616 0.00 0.00 -0.276 OA ATOM 35 C LIG 1 -0.740 -6.192 -3.635 0.00 0.00 +0.109 C ENDBRANCH 16 31 BRANCH 11 36 ATOM 36 C LIG 1 3.538 -0.612 0.205 0.00 0.00 +0.235 C ATOM 37 N LIG 1 4.915 -0.560 0.295 0.00 0.00 -0.302 N ATOM 38 H LIG 1 5.362 0.067 0.952 0.00 0.00 +0.150 HD ATOM 39 O LIG 1 2.953 -1.226 -0.685 0.00 0.00 -0.274 OA BRANCH 37 40 ATOM 40 C LIG 1 5.763 -1.187 -0.732 0.00 0.00 +0.163 C BRANCH 40 41 ATOM 41 C LIG 1 7.136 -1.490 -0.095 0.00 0.00 +0.234 C ATOM 42 N LIG 1 7.043 -2.002 1.184 0.00 0.00 -0.302 N ATOM 43 H LIG 1 6.125 -2.263 1.541 0.00 0.00 +0.150 HD ATOM 44 O LIG 1 8.215 -1.367 -0.668 0.00 0.00 -0.274 OA BRANCH 42 45 ATOM 45 C LIG 1 8.200 -2.449 1.951 0.00 0.00 +0.159 C BRANCH 45 46 ATOM 46 C LIG 1 7.678 -3.307 3.119 0.00 0.00 +0.231 C ATOM 47 O LIG 1 6.492 -3.354 3.437 0.00 0.00 -0.274 OA ATOM 48 N LIG 1 8.616 -4.005 3.821 0.00 0.00 -0.328 N ATOM 49 H LIG 1 8.271 -4.634 4.540 0.00 0.00 +0.145 HD ATOM 50 H LIG 1 9.541 -4.182 3.452 0.00 0.00 +0.145 HD ENDBRANCH 45 46 BRANCH 45 51 ATOM 51 C LIG 1 9.072 -1.283 2.449 0.00 0.00 +0.032 C BRANCH 51 52 ATOM 52 C LIG 1 8.304 -0.266 3.304 0.00 0.00 +0.003 C BRANCH 52 53 ATOM 53 C LIG 1 9.206 0.892 3.742 0.00 0.00 +0.015 C BRANCH 53 54 ATOM 54 C LIG 1 8.444 2.008 4.462 0.00 0.00 +0.077 C BRANCH 54 55 ATOM 55 N LIG 1 7.881 1.590 5.738 0.00 0.00 -0.330 NA ATOM 56 H LIG 1 8.622 1.228 6.337 0.00 0.00 +0.118 HD ATOM 57 H LIG 1 7.228 0.819 5.603 0.00 0.00 +0.118 HD ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 45 51 ENDBRANCH 42 45 ENDBRANCH 40 41 BRANCH 40 58 ATOM 58 C LIG 1 5.881 -0.294 -1.977 0.00 0.00 +0.067 C BRANCH 58 59 ATOM 59 C LIG 1 6.013 -1.092 -3.253 0.00 0.00 -0.045 A ATOM 60 C LIG 1 4.870 -1.626 -3.868 0.00 0.00 +0.004 A ATOM 61 C LIG 1 4.983 -2.374 -5.040 0.00 0.00 +0.000 A ATOM 62 C LIG 1 6.237 -2.598 -5.605 0.00 0.00 +0.000 A ATOM 63 C LIG 1 7.379 -2.078 -4.996 0.00 0.00 +0.000 A ATOM 64 C LIG 1 7.268 -1.326 -3.826 0.00 0.00 +0.004 A ENDBRANCH 58 59 ENDBRANCH 40 58 ENDBRANCH 37 40 ENDBRANCH 11 36 BRANCH 26 65 ATOM 65 C LIG 1 -6.052 0.822 1.140 0.00 0.00 +0.032 C BRANCH 65 66 ATOM 66 C LIG 1 -6.837 1.862 0.330 0.00 0.00 +0.003 C BRANCH 66 67 ATOM 67 C LIG 1 -7.948 1.263 -0.546 0.00 0.00 +0.015 C BRANCH 67 68 ATOM 68 C LIG 1 -7.732 1.486 -2.045 0.00 0.00 +0.077 C BRANCH 68 69 ATOM 69 N LIG 1 -7.737 2.904 -2.382 0.00 0.00 -0.330 NA ATOM 70 H LIG 1 -7.592 3.013 -3.387 0.00 0.00 +0.118 HD ATOM 71 H LIG 1 -8.653 3.304 -2.182 0.00 0.00 +0.118 HD ENDBRANCH 68 69 ENDBRANCH 67 68 ENDBRANCH 66 67 ENDBRANCH 65 66 ENDBRANCH 26 65 BRANCH 21 72 ATOM 72 C LIG 1 -4.460 -4.380 -0.889 0.00 0.00 +0.069 C BRANCH 72 73 ATOM 73 C LIG 1 -5.896 -4.785 -0.689 0.00 0.00 -0.020 A ATOM 74 C LIG 1 -6.517 -5.194 0.538 0.00 0.00 +0.003 A ATOM 75 C LIG 1 -7.862 -5.449 0.261 0.00 0.00 +0.047 A ATOM 76 C LIG 1 -8.775 -5.856 1.244 0.00 0.00 +0.026 A ATOM 77 C LIG 1 -8.304 -6.004 2.552 0.00 0.00 +0.002 A ATOM 78 C LIG 1 -6.966 -5.768 2.858 0.00 0.00 +0.001 A ATOM 79 N LIG 1 -8.043 -5.244 -1.087 0.00 0.00 -0.360 N ATOM 80 H LIG 1 -8.917 -5.384 -1.572 0.00 0.00 +0.165 HD ATOM 81 C LIG 1 -6.065 -5.367 1.862 0.00 0.00 +0.010 A ATOM 82 C LIG 1 -6.873 -4.834 -1.667 0.00 0.00 +0.087 A ENDBRANCH 72 73 ENDBRANCH 21 72 BRANCH 6 83 ATOM 83 C LIG 1 0.824 3.134 -1.899 0.00 0.00 +0.034 C BRANCH 83 84 ATOM 84 C LIG 1 1.346 4.593 -1.846 0.00 0.00 -0.015 C ATOM 85 C LIG 1 1.041 5.343 -0.552 0.00 0.00 +0.007 C ATOM 86 C LIG 1 0.784 5.373 -3.042 0.00 0.00 +0.007 C ENDBRANCH 83 84 ENDBRANCH 6 83 BRANCH 1 87 ATOM 87 C LIG 1 -2.647 3.423 -0.711 0.00 0.00 +0.032 C BRANCH 87 88 ATOM 88 C LIG 1 -3.467 4.159 0.362 0.00 0.00 +0.004 C BRANCH 88 89 ATOM 89 C LIG 1 -4.013 5.513 -0.113 0.00 0.00 +0.019 C BRANCH 89 90 ATOM 90 C LIG 1 -2.947 6.599 -0.276 0.00 0.00 +0.104 C BRANCH 90 93 ATOM 91 C LIG 1 -1.901 7.647 3.207 0.00 0.00 +0.109 C ATOM 92 C LIG 1 -2.723 7.650 1.945 0.00 0.00 +0.210 C ATOM 93 N LIG 1 -2.220 6.840 0.955 0.00 0.00 -0.316 N ATOM 94 H LIG 1 -1.450 6.225 1.176 0.00 0.00 +0.149 HD ATOM 95 O LIG 1 -3.749 8.309 1.835 0.00 0.00 -0.276 OA ENDBRANCH 90 93 ENDBRANCH 89 90 ENDBRANCH 88 89 ENDBRANCH 87 88 ENDBRANCH 1 87 TORSDOF 27