REMARK Name = BDB041008 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.516 -2.832 -3.607 0.00 0.00 +0.068 C ATOM 2 C LIG 1 0.618 -2.293 -2.557 0.00 0.00 +0.066 A ATOM 3 C LIG 1 0.939 -1.429 -1.488 0.00 0.00 +0.025 A ATOM 4 C LIG 1 2.220 -0.790 -1.095 0.00 0.00 +0.083 C ATOM 5 C LIG 1 1.935 0.566 -0.425 0.00 0.00 +0.172 C ATOM 6 C LIG 1 0.682 0.580 0.491 0.00 0.00 +0.242 C ATOM 7 N LIG 1 -0.454 -0.133 0.074 0.00 0.00 -0.253 N ATOM 8 O LIG 1 0.663 1.304 1.495 0.00 0.00 -0.273 OA ATOM 9 C LIG 1 -0.264 -1.147 -0.873 0.00 0.00 +0.135 A ATOM 10 N LIG 1 -1.153 -2.098 -1.379 0.00 0.00 -0.218 N ATOM 11 N LIG 1 -0.688 -2.583 -2.566 0.00 0.00 -0.170 NA ENDROOT BRANCH 4 12 ATOM 12 C LIG 1 2.956 -1.815 -0.237 0.00 0.00 -0.037 A ATOM 13 C LIG 1 4.209 -2.285 -0.678 0.00 0.00 +0.007 A ATOM 14 C LIG 1 4.938 -3.204 0.078 0.00 0.00 +0.038 A ATOM 15 C LIG 1 4.423 -3.660 1.282 0.00 0.00 +0.123 A ATOM 16 F LIG 1 5.123 -4.540 2.010 0.00 0.00 -0.205 F ATOM 17 C LIG 1 3.194 -3.212 1.747 0.00 0.00 +0.038 A ATOM 18 C LIG 1 2.463 -2.290 0.994 0.00 0.00 +0.007 A ENDBRANCH 4 12 BRANCH 10 19 ATOM 19 C LIG 1 -2.273 -2.733 -0.775 0.00 0.00 +0.067 A ATOM 20 C LIG 1 -2.387 -2.825 0.619 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -3.481 -3.481 1.188 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.450 -4.063 0.373 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -4.323 -4.005 -1.014 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -3.231 -3.353 -1.590 0.00 0.00 +0.028 A ENDBRANCH 10 19 BRANCH 5 25 ATOM 25 N LIG 1 3.070 1.123 0.318 0.00 0.00 -0.299 N ATOM 26 H LIG 1 2.858 1.490 1.241 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 4.233 1.490 -0.316 0.00 0.00 +0.245 C ATOM 28 O LIG 1 4.413 1.337 -1.518 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 5.282 2.120 0.530 0.00 0.00 +0.037 A ATOM 30 C LIG 1 6.199 2.986 -0.080 0.00 0.00 +0.025 A ATOM 31 C LIG 1 7.213 3.602 0.671 0.00 0.00 +0.056 A ATOM 32 C LIG 1 7.308 3.317 2.042 0.00 0.00 +0.012 A ATOM 33 C LIG 1 6.405 2.442 2.650 0.00 0.00 +0.001 A ATOM 34 C LIG 1 5.395 1.842 1.897 0.00 0.00 +0.013 A BRANCH 31 35 ATOM 35 C LIG 1 8.207 4.519 0.002 0.00 0.00 +0.417 C ATOM 36 F LIG 1 8.761 5.422 0.859 0.00 0.00 -0.166 F ATOM 37 F LIG 1 9.249 3.839 -0.550 0.00 0.00 -0.166 F ATOM 38 F LIG 1 7.660 5.253 -1.006 0.00 0.00 -0.166 F ENDBRANCH 31 35 ENDBRANCH 27 29 ENDBRANCH 5 25 BRANCH 7 39 ATOM 39 C LIG 1 -1.748 0.319 0.594 0.00 0.00 +0.134 C BRANCH 39 40 ATOM 40 C LIG 1 -2.098 1.759 0.172 0.00 0.00 +0.127 C BRANCH 40 41 ATOM 41 N LIG 1 -3.417 2.160 0.613 0.00 0.00 -0.280 N ATOM 42 H LIG 1 -3.539 2.711 1.452 0.00 0.00 +0.152 HD ATOM 43 C LIG 1 -4.552 1.715 0.007 0.00 0.00 +0.401 C ATOM 44 O LIG 1 -4.575 0.990 -0.973 0.00 0.00 -0.226 OA BRANCH 43 45 ATOM 45 O LIG 1 -5.622 2.190 0.683 0.00 0.00 -0.445 OA BRANCH 45 46 ATOM 46 C LIG 1 -6.968 1.843 0.267 0.00 0.00 +0.107 C ATOM 47 C LIG 1 -7.883 2.568 1.267 0.00 0.00 +0.055 C ATOM 48 C LIG 1 -7.271 2.367 -1.141 0.00 0.00 +0.055 C ATOM 49 C LIG 1 -7.214 0.335 0.383 0.00 0.00 +0.055 C ENDBRANCH 45 46 ENDBRANCH 43 45 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 7 39 TORSDOF 10