REMARK Name = BDB054981 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.815 1.092 -2.546 0.00 0.00 +0.105 C ENDROOT BRANCH 1 12 ATOM 2 C LIG 1 4.191 -1.855 -0.542 0.00 0.00 +0.176 C ATOM 3 C LIG 1 5.677 -1.464 -0.542 0.00 0.00 +0.238 C ATOM 4 O LIG 1 6.373 -1.677 0.460 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 6.205 -0.807 -1.632 0.00 0.00 -0.285 N ATOM 6 C LIG 1 5.706 -0.747 -3.006 0.00 0.00 +0.078 C ATOM 7 C LIG 1 6.723 0.165 -3.712 0.00 0.00 +0.025 C ATOM 8 C LIG 1 8.033 -0.155 -3.002 0.00 0.00 +0.034 C ATOM 9 C LIG 1 4.270 -0.275 -3.268 0.00 0.00 +0.041 C ATOM 10 C LIG 1 3.723 0.744 -2.272 0.00 0.00 +0.109 C ATOM 11 N LIG 1 2.776 0.115 -1.347 0.00 0.00 -0.299 N ATOM 12 C LIG 1 1.388 0.150 -1.488 0.00 0.00 +0.216 C ATOM 13 O LIG 1 0.639 -0.549 -0.801 0.00 0.00 -0.276 OA ATOM 14 C LIG 1 7.593 -0.345 -1.553 0.00 0.00 +0.162 C ATOM 15 C LIG 1 3.342 -0.616 -0.201 0.00 0.00 +0.139 C BRANCH 2 17 ATOM 16 C LIG 1 3.260 -3.971 0.412 0.00 0.00 +0.230 C ATOM 17 N LIG 1 4.069 -2.869 0.516 0.00 0.00 -0.301 N ATOM 18 H LIG 1 4.698 -2.756 1.309 0.00 0.00 +0.150 HD ATOM 19 O LIG 1 2.544 -4.164 -0.571 0.00 0.00 -0.274 OA BRANCH 16 20 ATOM 20 C LIG 1 3.264 -4.909 1.650 0.00 0.00 +0.137 C ATOM 21 C LIG 1 4.675 -5.338 2.059 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 22 C LIG 1 2.874 -7.107 0.589 0.00 0.00 +0.101 C ATOM 23 N LIG 1 2.339 -6.054 1.449 0.00 0.00 -0.309 NA ATOM 24 H LIG 1 1.503 -5.676 0.989 0.00 0.00 +0.122 HD ENDBRANCH 20 23 ENDBRANCH 16 20 ENDBRANCH 2 17 BRANCH 14 25 ATOM 25 C LIG 1 7.697 0.974 -0.757 0.00 0.00 +0.234 C ATOM 26 N LIG 1 8.979 1.281 -0.358 0.00 0.00 -0.303 N ATOM 27 H LIG 1 9.737 0.641 -0.541 0.00 0.00 +0.150 HD ATOM 28 O LIG 1 6.729 1.697 -0.524 0.00 0.00 -0.274 OA BRANCH 26 29 ATOM 29 C LIG 1 9.283 2.466 0.429 0.00 0.00 +0.134 C BRANCH 29 30 ATOM 30 C LIG 1 9.630 3.626 -0.497 0.00 0.00 -0.023 A ATOM 31 C LIG 1 9.071 4.894 -0.265 0.00 0.00 +0.006 A ATOM 32 C LIG 1 9.382 5.975 -1.091 0.00 0.00 +0.000 A ATOM 33 C LIG 1 10.262 5.806 -2.158 0.00 0.00 +0.000 A ATOM 34 C LIG 1 10.832 4.557 -2.401 0.00 0.00 +0.000 A ATOM 35 C LIG 1 10.518 3.474 -1.578 0.00 0.00 +0.006 A ENDBRANCH 29 30 BRANCH 29 36 ATOM 36 C LIG 1 10.322 2.120 1.494 0.00 0.00 -0.023 A ATOM 37 C LIG 1 10.033 1.088 2.407 0.00 0.00 +0.006 A ATOM 38 C LIG 1 10.936 0.737 3.413 0.00 0.00 +0.000 A ATOM 39 C LIG 1 12.143 1.422 3.534 0.00 0.00 +0.000 A ATOM 40 C LIG 1 12.446 2.451 2.646 0.00 0.00 +0.000 A ATOM 41 C LIG 1 11.542 2.798 1.637 0.00 0.00 +0.006 A ENDBRANCH 29 36 ENDBRANCH 26 29 ENDBRANCH 14 25 ENDBRANCH 1 12 BRANCH 1 42 ATOM 42 C LIG 1 -0.696 1.278 -2.378 0.00 0.00 +0.105 C BRANCH 42 43 ATOM 43 C LIG 1 -1.022 2.031 -1.097 0.00 0.00 +0.216 C ATOM 44 N LIG 1 -2.359 2.112 -0.711 0.00 0.00 -0.299 N ATOM 45 C LIG 1 -3.507 1.660 -1.508 0.00 0.00 +0.139 C ATOM 46 C LIG 1 -4.353 0.515 -0.905 0.00 0.00 +0.176 C ATOM 47 C LIG 1 -5.100 1.008 0.339 0.00 0.00 +0.238 C ATOM 48 O LIG 1 -6.003 1.844 0.278 0.00 0.00 -0.273 OA ATOM 49 N LIG 1 -4.713 0.377 1.534 0.00 0.00 -0.285 N ATOM 50 C LIG 1 -3.730 1.094 2.342 0.00 0.00 +0.078 C ATOM 51 C LIG 1 -4.555 2.114 3.143 0.00 0.00 +0.025 C ATOM 52 C LIG 1 -5.963 1.497 3.217 0.00 0.00 +0.034 C ATOM 53 C LIG 1 -2.457 1.643 1.698 0.00 0.00 +0.041 C ATOM 54 C LIG 1 -5.834 0.171 2.464 0.00 0.00 +0.162 C ATOM 55 C LIG 1 -2.632 2.696 0.604 0.00 0.00 +0.109 C ATOM 56 O LIG 1 -0.129 2.557 -0.424 0.00 0.00 -0.276 OA BRANCH 46 57 ATOM 57 N LIG 1 -5.425 0.166 -1.853 0.00 0.00 -0.301 N ATOM 58 H LIG 1 -6.064 0.924 -2.066 0.00 0.00 +0.150 HD ATOM 59 C LIG 1 -5.399 -0.768 -2.848 0.00 0.00 +0.230 C ATOM 60 O LIG 1 -5.987 -0.492 -3.896 0.00 0.00 -0.274 OA BRANCH 59 61 ATOM 61 C LIG 1 -4.664 -2.101 -2.590 0.00 0.00 +0.137 C ATOM 62 C LIG 1 -3.245 -2.013 -3.148 0.00 0.00 +0.034 C BRANCH 61 63 ATOM 63 N LIG 1 -5.359 -3.232 -3.247 0.00 0.00 -0.309 NA ATOM 64 H LIG 1 -4.785 -4.069 -3.156 0.00 0.00 +0.122 HD ATOM 65 C LIG 1 -6.663 -3.493 -2.646 0.00 0.00 +0.101 C ENDBRANCH 61 63 ENDBRANCH 59 61 ENDBRANCH 46 57 BRANCH 54 66 ATOM 66 C LIG 1 -7.089 -0.493 1.856 0.00 0.00 +0.234 C ATOM 67 N LIG 1 -8.290 -0.101 2.400 0.00 0.00 -0.303 N ATOM 68 H LIG 1 -8.345 0.735 2.962 0.00 0.00 +0.150 HD ATOM 69 O LIG 1 -6.998 -1.382 1.012 0.00 0.00 -0.274 OA BRANCH 67 70 ATOM 70 C LIG 1 -9.559 -0.659 1.958 0.00 0.00 +0.134 C BRANCH 70 71 ATOM 71 C LIG 1 -10.065 -0.099 0.629 0.00 0.00 -0.023 A ATOM 72 C LIG 1 -11.133 -0.750 -0.020 0.00 0.00 +0.006 A ATOM 73 C LIG 1 -11.635 -0.275 -1.233 0.00 0.00 +0.000 A ATOM 74 C LIG 1 -11.076 0.856 -1.820 0.00 0.00 +0.000 A ATOM 75 C LIG 1 -10.023 1.517 -1.194 0.00 0.00 +0.000 A ATOM 76 C LIG 1 -9.523 1.046 0.023 0.00 0.00 +0.006 A ENDBRANCH 70 71 BRANCH 70 77 ATOM 77 C LIG 1 -10.561 -0.502 3.101 0.00 0.00 -0.023 A ATOM 78 C LIG 1 -10.755 -1.563 4.001 0.00 0.00 +0.006 A ATOM 79 C LIG 1 -11.642 -1.435 5.071 0.00 0.00 +0.000 A ATOM 80 C LIG 1 -12.334 -0.241 5.266 0.00 0.00 +0.000 A ATOM 81 C LIG 1 -12.141 0.828 4.392 0.00 0.00 +0.000 A ATOM 82 C LIG 1 -11.257 0.701 3.319 0.00 0.00 +0.006 A ENDBRANCH 70 77 ENDBRANCH 67 70 ENDBRANCH 54 66 ENDBRANCH 42 43 ENDBRANCH 1 42 TORSDOF 17