REMARK Name = BDB008096 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.537 0.363 0.848 0.00 0.00 -0.299 N ATOM 2 C LIG 1 -1.947 -0.802 1.493 0.00 0.00 +0.112 C ATOM 3 C LIG 1 -0.698 -0.262 2.130 0.00 0.00 +0.016 C ATOM 4 C LIG 1 -0.719 1.227 2.015 0.00 0.00 +0.016 C ATOM 5 C LIG 1 0.373 0.440 1.320 0.00 0.00 +0.013 C ATOM 6 C LIG 1 -1.979 1.627 1.301 0.00 0.00 +0.112 C ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 -6.504 0.246 -0.308 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -5.766 -0.877 -0.007 0.00 0.00 +0.121 A ATOM 9 N LIG 1 -4.472 -0.864 0.387 0.00 0.00 -0.222 NA ATOM 10 C LIG 1 -3.846 0.321 0.446 0.00 0.00 +0.218 A ATOM 11 N LIG 1 -4.453 1.466 0.100 0.00 0.00 -0.222 NA ATOM 12 C LIG 1 -5.741 1.396 -0.297 0.00 0.00 +0.121 A BRANCH 7 16 ATOM 13 C LIG 1 -9.608 -0.832 -3.102 0.00 0.00 +0.024 C ATOM 14 C LIG 1 -9.905 -1.005 -1.602 0.00 0.00 +0.059 C ATOM 15 N LIG 1 -8.630 -1.090 -0.803 0.00 0.00 -0.282 NA ATOM 16 C LIG 1 -7.937 0.239 -0.791 0.00 0.00 +0.137 C ATOM 17 C LIG 1 -8.894 1.250 -0.207 0.00 0.00 +0.042 A ATOM 18 N LIG 1 -8.626 2.317 0.607 0.00 0.00 -0.356 N ATOM 19 H LIG 1 -7.725 2.576 0.985 0.00 0.00 +0.166 HD ATOM 20 C LIG 1 -9.786 3.015 0.871 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -10.835 2.335 0.251 0.00 0.00 +0.003 A ATOM 22 C LIG 1 -12.145 2.831 0.397 0.00 0.00 +0.010 A ATOM 23 C LIG 1 -12.357 3.997 1.142 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -11.290 4.660 1.743 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -9.983 4.180 1.623 0.00 0.00 +0.026 A ATOM 26 C LIG 1 -10.265 1.210 -0.402 0.00 0.00 -0.016 A ATOM 27 C LIG 1 -10.931 0.080 -1.124 0.00 0.00 +0.056 C BRANCH 15 28 ATOM 28 C LIG 1 -8.921 -1.606 0.575 0.00 0.00 +0.157 C BRANCH 28 29 ATOM 29 C LIG 1 -9.156 -3.125 0.684 0.00 0.00 +0.355 C ATOM 30 F LIG 1 -8.167 -3.811 0.060 0.00 0.00 -0.208 F ATOM 31 F LIG 1 -10.326 -3.484 0.102 0.00 0.00 -0.208 F ENDBRANCH 28 29 ENDBRANCH 15 28 ENDBRANCH 7 16 ENDBRANCH 1 10 BRANCH 5 32 ATOM 32 C LIG 1 1.783 0.515 1.826 0.00 0.00 +0.088 C BRANCH 32 33 ATOM 33 N LIG 1 2.442 -0.791 1.708 0.00 0.00 -0.299 NA ATOM 34 C LIG 1 2.692 -1.157 0.287 0.00 0.00 +0.110 C ATOM 35 C LIG 1 4.097 -1.743 -0.013 0.00 0.00 +0.125 C ATOM 36 N LIG 1 5.118 -0.777 0.439 0.00 0.00 -0.318 N ATOM 37 C LIG 1 6.371 -0.894 -0.163 0.00 0.00 +0.073 A ATOM 38 C LIG 1 6.569 -1.781 -1.265 0.00 0.00 +0.142 A ATOM 39 O LIG 1 5.554 -2.549 -1.802 0.00 0.00 -0.488 OA ATOM 40 C LIG 1 7.816 -1.954 -1.871 0.00 0.00 +0.061 A ATOM 41 C LIG 1 8.854 -1.185 -1.398 0.00 0.00 +0.045 A ATOM 42 C LIG 1 10.248 -1.125 -1.850 0.00 0.00 +0.248 C ATOM 43 N LIG 1 10.862 -0.114 -1.124 0.00 0.00 -0.282 N ATOM 44 C LIG 1 9.993 0.406 -0.078 0.00 0.00 +0.144 C ATOM 45 O LIG 1 10.735 -1.847 -2.699 0.00 0.00 -0.270 OA ATOM 46 C LIG 1 8.697 -0.276 -0.357 0.00 0.00 -0.016 A ATOM 47 C LIG 1 7.467 -0.122 0.265 0.00 0.00 +0.032 A ATOM 48 C LIG 1 4.954 -0.250 1.801 0.00 0.00 +0.121 C ATOM 49 C LIG 1 4.263 -1.998 -1.512 0.00 0.00 +0.252 C ATOM 50 C LIG 1 3.695 -0.827 2.494 0.00 0.00 +0.103 C BRANCH 43 51 ATOM 51 C LIG 1 12.298 0.144 -1.113 0.00 0.00 +0.163 C ATOM 52 C LIG 1 13.050 -0.890 -0.261 0.00 0.00 +0.240 C ATOM 53 O LIG 1 12.556 -1.460 0.711 0.00 0.00 -0.273 OA ATOM 54 N LIG 1 14.380 -1.068 -0.568 0.00 0.00 -0.255 N ATOM 55 H LIG 1 14.884 -1.718 0.019 0.00 0.00 +0.158 HD ATOM 56 C LIG 1 15.125 -0.405 -1.510 0.00 0.00 +0.219 C ATOM 57 O LIG 1 16.340 -0.571 -1.589 0.00 0.00 -0.275 OA ATOM 58 C LIG 1 14.394 0.596 -2.373 0.00 0.00 +0.098 C ATOM 59 C LIG 1 12.921 0.242 -2.505 0.00 0.00 +0.041 C ENDBRANCH 43 51 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 7