REMARK Name = BDB017481 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.246 -0.068 0.273 0.00 0.00 -0.285 N ATOM 2 H LIG 1 -0.828 -0.747 0.745 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 -0.779 1.191 0.020 0.00 0.00 +0.229 C ATOM 4 O LIG 1 -0.297 1.993 -0.776 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.085 1.485 0.780 0.00 0.00 +0.087 C ATOM 6 C LIG 1 -2.567 2.917 0.642 0.00 0.00 -0.010 A ATOM 7 C LIG 1 -3.905 2.964 0.244 0.00 0.00 +0.041 A ATOM 8 C LIG 1 -4.565 4.178 0.129 0.00 0.00 +0.027 A ATOM 9 C LIG 1 -3.870 5.368 0.412 0.00 0.00 -0.041 A ATOM 10 C LIG 1 -2.522 5.307 0.815 0.00 0.00 +0.004 A ATOM 11 N LIG 1 -4.394 1.664 0.009 0.00 0.00 -0.269 N ATOM 12 C LIG 1 -5.707 1.341 -0.322 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -6.628 2.160 -0.329 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -1.866 4.082 0.931 0.00 0.00 +0.007 A ATOM 15 C LIG 1 -3.258 0.727 0.119 0.00 0.00 +0.134 C ATOM 16 C LIG 1 -1.969 1.156 2.278 0.00 0.00 +0.027 C BRANCH 9 17 ATOM 17 C LIG 1 -4.576 6.701 0.315 0.00 0.00 +0.070 C BRANCH 17 18 ATOM 18 C LIG 1 -5.060 7.217 1.653 0.00 0.00 -0.043 A ATOM 19 C LIG 1 -4.343 8.215 2.332 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -4.781 8.673 3.576 0.00 0.00 +0.038 A ATOM 21 C LIG 1 -5.930 8.134 4.140 0.00 0.00 +0.123 A ATOM 22 F LIG 1 -6.348 8.577 5.334 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -6.651 7.141 3.487 0.00 0.00 +0.038 A ATOM 24 C LIG 1 -6.217 6.683 2.243 0.00 0.00 +0.007 A ENDBRANCH 17 18 ENDBRANCH 9 17 BRANCH 12 25 ATOM 25 C LIG 1 -5.942 -0.156 -0.640 0.00 0.00 +0.181 C BRANCH 25 26 ATOM 26 N LIG 1 -7.277 -0.427 -1.230 0.00 0.00 -0.287 NA ATOM 27 C LIG 1 -7.620 -1.883 -1.263 0.00 0.00 +0.085 C ATOM 28 C LIG 1 -8.938 -2.154 -2.064 0.00 0.00 +0.101 C ATOM 29 N LIG 1 -8.969 -1.560 -3.412 0.00 0.00 -0.311 NA ATOM 30 H LIG 1 -8.227 -1.979 -3.970 0.00 0.00 +0.122 HD ATOM 31 C LIG 1 -8.714 -0.116 -3.291 0.00 0.00 +0.065 C ATOM 32 C LIG 1 -8.733 0.507 -4.686 0.00 0.00 +0.025 C ATOM 33 C LIG 1 -7.360 0.159 -2.592 0.00 0.00 +0.103 C BRANCH 27 34 ATOM 34 C LIG 1 -7.801 -2.480 0.178 0.00 0.00 +0.105 C BRANCH 34 35 ATOM 35 N LIG 1 -8.150 -3.906 0.221 0.00 0.00 -0.294 NA ATOM 36 C LIG 1 -8.829 -4.357 1.460 0.00 0.00 +0.079 C ATOM 37 C LIG 1 -8.342 -3.705 2.766 0.00 0.00 +0.026 C ATOM 38 C LIG 1 -8.754 -5.896 1.581 0.00 0.00 +0.178 C ATOM 39 O LIG 1 -7.414 -6.383 1.712 0.00 0.00 -0.377 OA ATOM 40 C LIG 1 -6.467 -5.659 0.919 0.00 0.00 +0.175 C ATOM 41 C LIG 1 -7.083 -4.823 -0.212 0.00 0.00 +0.113 C ENDBRANCH 34 35 ENDBRANCH 27 34 ENDBRANCH 25 26 ENDBRANCH 12 25 ENDBRANCH 3 5 BRANCH 1 49 ATOM 42 C LIG 1 6.822 -0.302 -1.796 0.00 0.00 +0.237 C ATOM 43 N LIG 1 5.608 -0.548 -1.182 0.00 0.00 -0.280 N ATOM 44 C LIG 1 4.567 0.523 -1.235 0.00 0.00 +0.193 C ATOM 45 C LIG 1 3.321 -0.198 -0.781 0.00 0.00 -0.012 A ATOM 46 C LIG 1 3.590 -1.551 -0.573 0.00 0.00 -0.025 A ATOM 47 C LIG 1 2.606 -2.409 -0.116 0.00 0.00 +0.007 A ATOM 48 C LIG 1 1.336 -1.880 0.147 0.00 0.00 +0.023 A ATOM 49 C LIG 1 1.047 -0.518 -0.071 0.00 0.00 +0.034 A ATOM 50 C LIG 1 2.054 0.326 -0.550 0.00 0.00 +0.029 A ATOM 51 C LIG 1 5.012 -1.860 -0.908 0.00 0.00 +0.144 C ATOM 52 O LIG 1 7.043 0.808 -2.289 0.00 0.00 -0.274 OA BRANCH 44 53 ATOM 53 C LIG 1 4.858 1.757 -0.333 0.00 0.00 +0.242 C ATOM 54 N LIG 1 5.770 1.496 0.674 0.00 0.00 -0.279 N ATOM 55 H LIG 1 6.343 0.676 0.528 0.00 0.00 +0.155 HD ATOM 56 O LIG 1 4.256 2.814 -0.498 0.00 0.00 -0.273 OA BRANCH 54 57 ATOM 57 C LIG 1 6.202 2.354 1.711 0.00 0.00 +0.105 A ATOM 58 C LIG 1 5.537 3.491 2.176 0.00 0.00 +0.147 A ATOM 59 F LIG 1 4.330 3.846 1.720 0.00 0.00 -0.203 F ATOM 60 C LIG 1 6.078 4.268 3.206 0.00 0.00 +0.040 A ATOM 61 C LIG 1 7.287 3.910 3.804 0.00 0.00 +0.006 A ATOM 62 C LIG 1 7.947 2.762 3.375 0.00 0.00 +0.040 A ATOM 63 C LIG 1 7.399 1.998 2.346 0.00 0.00 +0.147 A ATOM 64 F LIG 1 8.044 0.888 1.950 0.00 0.00 -0.203 F ENDBRANCH 54 57 ENDBRANCH 44 53 BRANCH 42 65 ATOM 65 C LIG 1 7.909 -1.407 -1.903 0.00 0.00 +0.162 C BRANCH 65 66 ATOM 66 C LIG 1 7.637 -2.422 -3.048 0.00 0.00 +0.023 C ATOM 67 C LIG 1 7.221 -1.738 -4.367 0.00 0.00 +0.034 C ATOM 68 C LIG 1 8.403 -1.047 -5.038 0.00 0.00 +0.160 C ATOM 69 O LIG 1 9.449 -1.985 -5.286 0.00 0.00 -0.380 OA ATOM 70 C LIG 1 9.956 -2.570 -4.085 0.00 0.00 +0.160 C ATOM 71 C LIG 1 8.845 -3.328 -3.364 0.00 0.00 +0.034 C ENDBRANCH 65 66 BRANCH 65 73 ATOM 72 C LIG 1 9.325 -2.423 -0.124 0.00 0.00 +0.230 C ATOM 73 N LIG 1 8.077 -2.062 -0.595 0.00 0.00 -0.302 N ATOM 74 H LIG 1 7.447 -1.750 0.131 0.00 0.00 +0.150 HD ATOM 75 O LIG 1 10.347 -2.277 -0.799 0.00 0.00 -0.274 OA BRANCH 72 76 ATOM 76 C LIG 1 9.382 -3.105 1.276 0.00 0.00 +0.137 C ATOM 77 C LIG 1 8.186 -2.815 2.180 0.00 0.00 +0.034 C BRANCH 76 79 ATOM 78 C LIG 1 11.157 -3.634 2.863 0.00 0.00 +0.101 C ATOM 79 N LIG 1 10.620 -2.639 1.941 0.00 0.00 -0.309 NA ATOM 80 H LIG 1 11.320 -2.479 1.204 0.00 0.00 +0.122 HD ENDBRANCH 76 79 ENDBRANCH 72 76 ENDBRANCH 65 73 ENDBRANCH 42 65 ENDBRANCH 1 49 TORSDOF 15