REMARK Name = BDB064860 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.355 0.381 1.447 0.00 0.00 +0.045 C ATOM 2 C LIG 1 -2.931 -0.869 2.241 0.00 0.00 +0.010 C ATOM 3 C LIG 1 -1.870 -0.578 3.302 0.00 0.00 +0.005 C ATOM 4 C LIG 1 -0.783 0.398 2.826 0.00 0.00 +0.003 C ATOM 5 C LIG 1 -1.395 1.723 2.317 0.00 0.00 +0.005 C ATOM 6 C LIG 1 -2.915 1.681 2.130 0.00 0.00 +0.010 C ENDROOT BRANCH 1 13 ATOM 7 C LIG 1 -8.896 -0.098 -1.128 0.00 0.00 +0.007 A ATOM 8 C LIG 1 -9.475 0.175 0.139 0.00 0.00 +0.041 A ATOM 9 C LIG 1 -8.660 0.417 1.259 0.00 0.00 +0.041 A ATOM 10 C LIG 1 -7.264 0.379 1.113 0.00 0.00 +0.041 A ATOM 11 C LIG 1 -6.662 0.118 -0.110 0.00 0.00 +0.079 A ATOM 12 N LIG 1 -5.278 0.107 -0.105 0.00 0.00 -0.244 NA ATOM 13 C LIG 1 -4.827 0.356 1.106 0.00 0.00 +0.083 A ATOM 14 S LIG 1 -6.040 0.621 2.298 0.00 0.00 -0.072 S ATOM 15 C LIG 1 -7.486 -0.111 -1.230 0.00 0.00 +0.037 A BRANCH 8 16 ATOM 16 N LIG 1 -10.884 0.192 0.251 0.00 0.00 -0.280 N ATOM 17 H LIG 1 -11.411 -0.061 -0.593 0.00 0.00 +0.155 HD ATOM 18 C LIG 1 -11.673 0.486 1.347 0.00 0.00 +0.267 C ATOM 19 O LIG 1 -11.295 0.807 2.468 0.00 0.00 -0.268 OA BRANCH 18 20 ATOM 20 C LIG 1 -13.145 0.389 1.063 0.00 0.00 +0.126 A ATOM 21 N LIG 1 -13.495 0.022 -0.202 0.00 0.00 -0.238 NA ATOM 22 C LIG 1 -14.826 -0.074 -0.486 0.00 0.00 +0.144 A ATOM 23 C LIG 1 -15.804 0.194 0.476 0.00 0.00 +0.032 A ATOM 24 C LIG 1 -15.418 0.568 1.762 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -14.065 0.668 2.065 0.00 0.00 +0.033 A BRANCH 22 26 ATOM 26 C LIG 1 -15.276 -0.479 -1.886 0.00 0.00 +0.434 C ATOM 27 F LIG 1 -16.090 -1.576 -1.871 0.00 0.00 -0.164 F ATOM 28 F LIG 1 -15.999 0.501 -2.501 0.00 0.00 -0.164 F ATOM 29 F LIG 1 -14.260 -0.785 -2.739 0.00 0.00 -0.164 F ENDBRANCH 22 26 ENDBRANCH 18 20 ENDBRANCH 8 16 BRANCH 7 31 ATOM 30 C LIG 1 -9.051 -1.107 -3.516 0.00 0.00 +0.046 C ATOM 31 C LIG 1 -9.741 -0.316 -2.392 0.00 0.00 +0.087 C ATOM 32 C LIG 1 -10.212 1.034 -2.947 0.00 0.00 +0.046 C BRANCH 31 33 ATOM 33 O LIG 1 -10.910 -1.077 -2.054 0.00 0.00 -0.384 OA ATOM 34 H LIG 1 -10.597 -1.919 -1.675 0.00 0.00 +0.211 HD ENDBRANCH 31 33 ENDBRANCH 7 31 ENDBRANCH 1 13 BRANCH 4 35 ATOM 35 C LIG 1 0.133 -0.271 1.772 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 N LIG 1 1.314 0.554 1.478 0.00 0.00 -0.301 NA ATOM 37 C LIG 1 2.190 -0.136 0.489 0.00 0.00 +0.092 C ATOM 38 C LIG 1 3.342 0.110 1.418 0.00 0.00 -0.003 C ATOM 39 C LIG 1 4.377 1.163 1.093 0.00 0.00 +0.013 C ATOM 40 C LIG 1 5.399 0.244 1.841 0.00 0.00 -0.008 C ATOM 41 C LIG 1 4.406 -0.940 1.611 0.00 0.00 +0.013 C ATOM 42 C LIG 1 2.358 0.380 2.528 0.00 0.00 +0.092 C BRANCH 40 43 ATOM 43 C LIG 1 6.843 0.101 1.371 0.00 0.00 +0.022 C BRANCH 43 44 ATOM 44 C LIG 1 6.997 -0.008 -0.146 0.00 0.00 +0.102 C BRANCH 44 45 ATOM 45 N LIG 1 8.369 -0.384 -0.465 0.00 0.00 -0.343 N ATOM 46 H LIG 1 9.067 -0.021 0.195 0.00 0.00 +0.146 HD BRANCH 45 47 ATOM 47 C LIG 1 8.832 -0.343 -1.778 0.00 0.00 +0.040 A ATOM 48 C LIG 1 10.195 -0.332 -2.056 0.00 0.00 +0.070 A ATOM 49 C LIG 1 11.344 -0.239 -1.151 0.00 0.00 +0.256 C ATOM 50 N LIG 1 12.469 -0.326 -1.925 0.00 0.00 -0.222 N ATOM 51 C LIG 1 12.156 -0.356 -3.256 0.00 0.00 +0.255 C ATOM 52 O LIG 1 12.905 -0.365 -4.215 0.00 0.00 -0.270 OA ATOM 53 O LIG 1 11.260 -0.070 0.052 0.00 0.00 -0.269 OA ATOM 54 C LIG 1 10.699 -0.386 -3.346 0.00 0.00 +0.051 A ATOM 55 C LIG 1 9.882 -0.461 -4.454 0.00 0.00 +0.014 A ATOM 56 C LIG 1 8.508 -0.498 -4.219 0.00 0.00 +0.003 A ATOM 57 C LIG 1 7.995 -0.455 -2.901 0.00 0.00 +0.024 A BRANCH 50 58 ATOM 58 C LIG 1 13.830 -0.158 -1.439 0.00 0.00 +0.171 C ATOM 59 C LIG 1 14.079 1.317 -1.110 0.00 0.00 +0.240 C ATOM 60 O LIG 1 13.435 2.247 -1.592 0.00 0.00 -0.273 OA ATOM 61 N LIG 1 15.140 1.569 -0.268 0.00 0.00 -0.255 N ATOM 62 H LIG 1 15.308 2.543 -0.053 0.00 0.00 +0.158 HD ATOM 63 C LIG 1 15.878 0.663 0.451 0.00 0.00 +0.219 C ATOM 64 O LIG 1 16.734 1.033 1.250 0.00 0.00 -0.275 OA ATOM 65 C LIG 1 15.621 -0.798 0.163 0.00 0.00 +0.098 C ATOM 66 C LIG 1 14.173 -1.035 -0.237 0.00 0.00 +0.041 C ENDBRANCH 50 58 ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 13