REMARK Name = BDB013774 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.102 -2.103 -0.699 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -1.039 -1.106 -1.669 0.00 0.00 +0.014 A ATOM 3 C LIG 1 -0.371 0.088 -1.378 0.00 0.00 +0.014 A ATOM 4 C LIG 1 0.255 0.292 -0.132 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.190 -0.724 0.830 0.00 0.00 +0.014 A ATOM 6 C LIG 1 -0.478 -1.923 0.543 0.00 0.00 +0.014 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 0.953 1.600 0.092 0.00 0.00 +0.244 C ATOM 8 N LIG 1 1.699 1.749 1.246 0.00 0.00 -0.307 N ATOM 9 H LIG 1 1.900 0.948 1.840 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 0.878 2.487 -0.750 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 2.463 2.971 1.479 0.00 0.00 +0.093 C ATOM 12 C LIG 1 3.749 3.046 0.643 0.00 0.00 +0.131 C ATOM 13 N LIG 1 4.772 2.392 1.455 0.00 0.00 -0.287 N ATOM 14 C LIG 1 6.101 2.261 1.127 0.00 0.00 +0.237 C ATOM 15 O LIG 1 6.920 1.879 1.970 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 4.309 2.232 2.840 0.00 0.00 +0.164 C ATOM 17 C LIG 1 2.997 3.023 2.909 0.00 0.00 +0.055 C BRANCH 16 18 ATOM 18 C LIG 1 4.122 0.733 3.174 0.00 0.00 +0.234 C ATOM 19 N LIG 1 5.308 0.053 3.335 0.00 0.00 -0.307 N ATOM 20 H LIG 1 6.133 0.524 2.964 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 3.013 0.207 3.280 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 5.394 -1.389 3.535 0.00 0.00 +0.103 C ATOM 23 C LIG 1 5.527 -2.103 2.202 0.00 0.00 -0.024 A ATOM 24 C LIG 1 6.770 -2.573 1.736 0.00 0.00 -0.042 A ATOM 25 C LIG 1 6.842 -3.216 0.489 0.00 0.00 +0.004 A ATOM 26 C LIG 1 5.698 -3.397 -0.291 0.00 0.00 +0.000 A ATOM 27 C LIG 1 4.469 -2.934 0.163 0.00 0.00 +0.000 A ATOM 28 C LIG 1 8.026 -2.479 2.567 0.00 0.00 +0.035 C ATOM 29 C LIG 1 7.909 -1.543 3.769 0.00 0.00 +0.007 C ATOM 30 C LIG 1 4.385 -2.292 1.401 0.00 0.00 +0.006 A ATOM 31 C LIG 1 6.565 -1.716 4.476 0.00 0.00 +0.027 C ENDBRANCH 19 22 ENDBRANCH 16 18 BRANCH 14 32 ATOM 32 C LIG 1 6.558 2.564 -0.328 0.00 0.00 +0.164 C BRANCH 32 33 ATOM 33 N LIG 1 7.773 3.372 -0.161 0.00 0.00 -0.302 N ATOM 34 H LIG 1 8.490 2.958 0.428 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 7.683 4.756 -0.130 0.00 0.00 +0.230 C ATOM 36 O LIG 1 6.647 5.337 -0.446 0.00 0.00 -0.274 OA BRANCH 35 37 ATOM 37 C LIG 1 8.989 5.454 0.348 0.00 0.00 +0.137 C ATOM 38 C LIG 1 10.191 5.059 -0.511 0.00 0.00 +0.034 C BRANCH 37 39 ATOM 39 N LIG 1 8.819 6.915 0.490 0.00 0.00 -0.309 NA ATOM 40 H LIG 1 9.592 7.295 1.032 0.00 0.00 +0.122 HD ATOM 41 C LIG 1 8.728 7.633 -0.776 0.00 0.00 +0.101 C ENDBRANCH 37 39 ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 42 ATOM 42 C LIG 1 6.811 1.286 -1.188 0.00 0.00 -0.011 C ATOM 43 C LIG 1 7.298 1.706 -2.593 0.00 0.00 +0.013 C ATOM 44 C LIG 1 5.503 0.496 -1.371 0.00 0.00 +0.013 C ATOM 45 C LIG 1 7.871 0.354 -0.576 0.00 0.00 +0.013 C ENDBRANCH 32 42 ENDBRANCH 14 32 ENDBRANCH 8 11 ENDBRANCH 4 7 BRANCH 1 47 ATOM 46 N LIG 1 -3.133 -3.509 -0.761 0.00 0.00 -0.293 N ATOM 47 C LIG 1 -1.754 -3.398 -0.962 0.00 0.00 +0.247 C ATOM 48 O LIG 1 -1.015 -4.336 -1.250 0.00 0.00 -0.270 OA BRANCH 46 49 ATOM 49 C LIG 1 -3.763 -4.846 -0.789 0.00 0.00 +0.078 C ATOM 50 C LIG 1 -3.112 -5.840 0.184 0.00 0.00 +0.028 C BRANCH 49 51 ATOM 51 C LIG 1 -3.857 -5.408 -2.220 0.00 0.00 +0.060 C BRANCH 51 52 ATOM 52 C LIG 1 -4.930 -6.461 -2.359 0.00 0.00 -0.010 A ATOM 53 C LIG 1 -6.283 -6.109 -2.306 0.00 0.00 +0.127 A ATOM 54 F LIG 1 -6.637 -4.827 -2.120 0.00 0.00 -0.205 F ATOM 55 C LIG 1 -7.282 -7.069 -2.404 0.00 0.00 +0.038 A ATOM 56 C LIG 1 -6.934 -8.407 -2.571 0.00 0.00 +0.003 A ATOM 57 C LIG 1 -5.589 -8.776 -2.636 0.00 0.00 +0.000 A ATOM 58 C LIG 1 -4.590 -7.807 -2.526 0.00 0.00 +0.006 A ENDBRANCH 51 52 ENDBRANCH 49 51 ENDBRANCH 46 49 BRANCH 46 59 ATOM 59 C LIG 1 -4.052 -2.367 -0.901 0.00 0.00 +0.131 C BRANCH 59 62 ATOM 60 C LIG 1 -5.595 0.288 -0.749 0.00 0.00 +0.237 C ATOM 61 N LIG 1 -5.551 -0.708 0.227 0.00 0.00 -0.291 N ATOM 62 C LIG 1 -4.274 -1.486 0.359 0.00 0.00 +0.098 C ATOM 63 C LIG 1 -4.191 -2.316 1.666 0.00 0.00 +0.059 C ATOM 64 C LIG 1 -4.751 -1.547 2.837 0.00 0.00 -0.041 A ATOM 65 C LIG 1 -5.957 -0.856 2.633 0.00 0.00 -0.027 A ATOM 66 C LIG 1 -6.552 -0.164 3.693 0.00 0.00 +0.005 A ATOM 67 C LIG 1 -5.938 -0.155 4.947 0.00 0.00 +0.000 A ATOM 68 C LIG 1 -4.743 -0.846 5.147 0.00 0.00 +0.000 A ATOM 69 C LIG 1 -4.152 -1.546 4.094 0.00 0.00 +0.004 A ATOM 70 C LIG 1 -6.568 -0.934 1.259 0.00 0.00 +0.143 C ATOM 71 O LIG 1 -4.579 0.550 -1.401 0.00 0.00 -0.274 OA BRANCH 60 72 ATOM 72 C LIG 1 -6.922 1.060 -1.042 0.00 0.00 +0.164 C BRANCH 72 73 ATOM 73 C LIG 1 -7.915 0.341 -2.030 0.00 0.00 -0.011 C ATOM 74 C LIG 1 -8.745 -0.712 -1.256 0.00 0.00 +0.013 C ATOM 75 C LIG 1 -8.936 1.329 -2.633 0.00 0.00 +0.013 C ATOM 76 C LIG 1 -7.205 -0.422 -3.167 0.00 0.00 +0.013 C ENDBRANCH 72 73 BRANCH 72 78 ATOM 77 C LIG 1 -6.124 3.029 -2.470 0.00 0.00 +0.230 C ATOM 78 N LIG 1 -6.594 2.478 -1.296 0.00 0.00 -0.302 N ATOM 79 H LIG 1 -6.290 2.970 -0.470 0.00 0.00 +0.150 HD ATOM 80 O LIG 1 -6.021 2.419 -3.529 0.00 0.00 -0.274 OA BRANCH 77 81 ATOM 81 C LIG 1 -5.704 4.525 -2.343 0.00 0.00 +0.137 C ATOM 82 C LIG 1 -6.710 5.369 -1.561 0.00 0.00 +0.034 C BRANCH 81 84 ATOM 83 C LIG 1 -6.568 5.373 -4.494 0.00 0.00 +0.101 C ATOM 84 N LIG 1 -5.393 5.094 -3.677 0.00 0.00 -0.309 NA ATOM 85 H LIG 1 -4.837 4.388 -4.170 0.00 0.00 +0.122 HD ENDBRANCH 81 84 ENDBRANCH 77 81 ENDBRANCH 72 78 ENDBRANCH 60 72 ENDBRANCH 59 62 ENDBRANCH 46 59 ENDBRANCH 1 47 TORSDOF 20