REMARK Name = BDB064812 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.766 -3.681 0.280 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -2.845 -3.553 -0.953 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -2.088 -4.461 -1.300 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -2.834 -2.385 -1.659 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -2.155 -2.353 -2.418 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -3.682 -1.186 -1.511 0.00 0.00 +0.169 C ATOM 7 C LIG 1 -2.811 0.027 -1.912 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -1.884 -0.115 -2.720 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -3.009 1.271 -1.383 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -2.338 1.933 -1.785 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -3.843 1.770 -0.275 0.00 0.00 +0.159 C ATOM 12 C LIG 1 -3.282 1.287 1.085 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -3.760 0.307 1.659 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -2.219 1.938 1.643 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -1.823 1.484 2.466 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -1.540 3.142 1.161 0.00 0.00 +0.159 C ATOM 17 C LIG 1 -0.026 3.013 1.407 0.00 0.00 +0.234 C ATOM 18 O LIG 1 0.406 2.445 2.413 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 0.846 3.640 0.561 0.00 0.00 -0.300 N ATOM 20 H LIG 1 1.815 3.522 0.826 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 0.526 4.260 -0.733 0.00 0.00 +0.187 C ATOM 22 C LIG 1 0.238 3.151 -1.770 0.00 0.00 +0.236 C ATOM 23 O LIG 1 -0.906 3.049 -2.233 0.00 0.00 -0.274 OA ATOM 24 N LIG 1 1.163 2.237 -2.165 0.00 0.00 -0.305 N ATOM 25 H LIG 1 0.742 1.488 -2.710 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 2.530 2.030 -1.714 0.00 0.00 +0.200 C ATOM 27 C LIG 1 2.616 1.222 -0.413 0.00 0.00 +0.231 C ATOM 28 O LIG 1 1.659 0.600 0.043 0.00 0.00 -0.274 OA ATOM 29 N LIG 1 3.799 1.188 0.271 0.00 0.00 -0.303 N ATOM 30 H LIG 1 3.733 0.681 1.149 0.00 0.00 +0.149 HD ATOM 31 C LIG 1 5.138 1.574 -0.186 0.00 0.00 +0.159 C ATOM 32 C LIG 1 6.213 0.755 0.580 0.00 0.00 +0.234 C ATOM 33 O LIG 1 7.167 1.294 1.144 0.00 0.00 -0.274 OA ATOM 34 N LIG 1 6.177 -0.604 0.585 0.00 0.00 -0.302 N ATOM 35 H LIG 1 6.910 -1.022 1.154 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 5.366 -1.565 -0.171 0.00 0.00 +0.159 C ATOM 37 C LIG 1 5.453 -2.898 0.603 0.00 0.00 +0.233 C ATOM 38 O LIG 1 6.436 -3.153 1.307 0.00 0.00 -0.274 OA ATOM 39 N LIG 1 4.471 -3.828 0.464 0.00 0.00 -0.314 N ATOM 40 H LIG 1 4.616 -4.668 1.012 0.00 0.00 +0.149 HD ATOM 41 C LIG 1 3.197 -3.688 -0.215 0.00 0.00 +0.104 C ATOM 42 C LIG 1 2.136 -3.110 0.717 0.00 0.00 +0.019 C ATOM 43 C LIG 1 0.869 -2.765 -0.061 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -0.290 -2.315 0.833 0.00 0.00 +0.028 C ATOM 45 C LIG 1 -0.866 -3.381 1.784 0.00 0.00 +0.138 C ATOM 46 C LIG 1 -2.279 -2.970 2.259 0.00 0.00 +0.230 C ATOM 47 O LIG 1 -2.463 -2.649 3.441 0.00 0.00 -0.274 OA ATOM 48 N LIG 1 -3.348 -2.853 1.419 0.00 0.00 -0.303 N ATOM 49 H LIG 1 -4.117 -2.464 1.955 0.00 0.00 +0.149 HD ENDROOT BRANCH 45 50 ATOM 50 N LIG 1 -0.817 -4.761 1.282 0.00 0.00 -0.320 NA ATOM 51 H LIG 1 -1.205 -4.825 0.336 0.00 0.00 +0.119 HD ATOM 52 H LIG 1 -1.349 -5.378 1.888 0.00 0.00 +0.119 HD ENDBRANCH 45 50 BRANCH 21 53 ATOM 53 C LIG 1 1.553 5.335 -1.127 0.00 0.00 +0.141 C ATOM 54 C LIG 1 1.474 5.749 -2.591 0.00 0.00 +0.040 C BRANCH 53 55 ATOM 55 O LIG 1 1.309 6.526 -0.361 0.00 0.00 -0.390 OA ATOM 56 H LIG 1 1.163 6.291 0.582 0.00 0.00 +0.210 HD ENDBRANCH 53 55 ENDBRANCH 21 53 BRANCH 16 57 ATOM 57 C LIG 1 -2.127 4.409 1.822 0.00 0.00 +0.043 C BRANCH 57 58 ATOM 58 C LIG 1 -1.587 4.719 3.227 0.00 0.00 +0.123 C BRANCH 58 59 ATOM 59 C LIG 1 -0.247 5.428 3.183 0.00 0.00 +0.305 C ATOM 60 O LIG 1 0.145 6.096 2.237 0.00 0.00 -0.251 OA BRANCH 59 61 ATOM 61 O LIG 1 0.483 5.270 4.306 0.00 0.00 -0.481 OA ATOM 62 H LIG 1 0.085 4.662 4.960 0.00 0.00 +0.295 HD ENDBRANCH 59 61 ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 16 57 BRANCH 11 63 ATOM 63 C LIG 1 -5.311 1.422 -0.467 0.00 0.00 +0.043 C BRANCH 63 64 ATOM 64 C LIG 1 -6.304 2.050 0.505 0.00 0.00 +0.123 C BRANCH 64 65 ATOM 65 C LIG 1 -7.661 1.416 0.266 0.00 0.00 +0.305 C ATOM 66 O LIG 1 -7.869 0.488 -0.511 0.00 0.00 -0.251 OA BRANCH 65 67 ATOM 67 O LIG 1 -8.638 1.965 1.020 0.00 0.00 -0.481 OA ATOM 68 H LIG 1 -8.337 2.690 1.602 0.00 0.00 +0.295 HD ENDBRANCH 65 67 ENDBRANCH 64 65 ENDBRANCH 63 64 ENDBRANCH 11 63 BRANCH 31 69 ATOM 69 C LIG 1 5.374 3.081 0.012 0.00 0.00 +0.043 C BRANCH 69 70 ATOM 70 C LIG 1 6.563 3.597 -0.809 0.00 0.00 +0.123 C BRANCH 70 71 ATOM 71 C LIG 1 6.667 5.101 -0.739 0.00 0.00 +0.305 C ATOM 72 O LIG 1 5.748 5.844 -0.432 0.00 0.00 -0.251 OA BRANCH 71 73 ATOM 73 O LIG 1 7.880 5.561 -1.108 0.00 0.00 -0.481 OA ATOM 74 H LIG 1 8.530 4.866 -1.321 0.00 0.00 +0.295 HD ENDBRANCH 71 73 ENDBRANCH 70 71 ENDBRANCH 69 70 ENDBRANCH 31 69 BRANCH 36 75 ATOM 75 C LIG 1 5.861 -1.695 -1.623 0.00 0.00 +0.041 C BRANCH 75 76 ATOM 76 C LIG 1 7.264 -2.303 -1.763 0.00 0.00 +0.098 C BRANCH 76 77 ATOM 77 C LIG 1 7.239 -3.818 -1.761 0.00 0.00 +0.211 C ATOM 78 O LIG 1 6.328 -4.487 -2.235 0.00 0.00 -0.276 OA ATOM 79 N LIG 1 8.342 -4.411 -1.221 0.00 0.00 -0.329 N ATOM 80 H LIG 1 8.259 -5.413 -1.090 0.00 0.00 +0.145 HD ATOM 81 H LIG 1 8.861 -3.928 -0.498 0.00 0.00 +0.145 HD ENDBRANCH 76 77 ENDBRANCH 75 76 ENDBRANCH 36 75 BRANCH 6 82 ATOM 82 C LIG 1 -4.997 -1.406 -2.278 0.00 0.00 +0.152 C BRANCH 82 83 ATOM 83 C LIG 1 -5.424 -0.318 -3.224 0.00 0.00 +0.307 C ATOM 84 O LIG 1 -4.732 0.104 -4.137 0.00 0.00 -0.251 OA BRANCH 83 85 ATOM 85 O LIG 1 -6.676 0.146 -3.017 0.00 0.00 -0.481 OA ATOM 86 H LIG 1 -7.162 -0.159 -2.215 0.00 0.00 +0.295 HD ENDBRANCH 83 85 ENDBRANCH 82 83 ENDBRANCH 6 82 BRANCH 1 87 ATOM 87 C LIG 1 -4.062 -5.143 0.684 0.00 0.00 +0.034 C BRANCH 87 89 ATOM 88 C LIG 1 -5.767 -6.918 1.210 0.00 0.00 +0.007 C ATOM 89 C LIG 1 -5.561 -5.427 0.931 0.00 0.00 -0.015 C ATOM 90 C LIG 1 -6.141 -4.603 2.082 0.00 0.00 +0.007 C ENDBRANCH 87 89 ENDBRANCH 1 87 TORSDOF 23