REMARK Name = BDB064566 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.802 -1.059 0.846 0.00 0.00 +0.231 C ATOM 2 N LIG 1 0.506 -1.418 1.149 0.00 0.00 -0.284 N ATOM 3 H LIG 1 0.659 -1.874 2.039 0.00 0.00 +0.155 HD ATOM 4 O LIG 1 -1.167 -0.467 -0.165 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.660 -1.212 0.364 0.00 0.00 +0.033 A ATOM 6 C LIG 1 2.884 -1.619 0.909 0.00 0.00 +0.024 A ATOM 7 C LIG 1 4.076 -1.456 0.193 0.00 0.00 +0.010 A ATOM 8 C LIG 1 4.071 -0.891 -1.088 0.00 0.00 -0.018 A ATOM 9 C LIG 1 2.842 -0.487 -1.627 0.00 0.00 +0.010 A ATOM 10 C LIG 1 1.649 -0.643 -0.908 0.00 0.00 +0.024 A BRANCH 8 11 ATOM 11 C LIG 1 5.314 -0.734 -1.850 0.00 0.00 -0.018 A ATOM 12 C LIG 1 5.559 -1.514 -2.989 0.00 0.00 +0.009 A ATOM 13 C LIG 1 6.739 -1.363 -3.723 0.00 0.00 +0.006 A ATOM 14 C LIG 1 7.709 -0.427 -3.337 0.00 0.00 -0.030 A ATOM 15 C LIG 1 7.459 0.366 -2.208 0.00 0.00 +0.006 A ATOM 16 C LIG 1 6.281 0.207 -1.469 0.00 0.00 +0.009 A BRANCH 14 17 ATOM 17 C LIG 1 8.950 -0.245 -4.183 0.00 0.00 +0.137 C BRANCH 17 18 ATOM 18 N LIG 1 10.159 -0.047 -3.399 0.00 0.00 -0.339 N ATOM 19 H LIG 1 10.254 0.899 -3.020 0.00 0.00 +0.146 HD BRANCH 18 20 ATOM 20 C LIG 1 10.725 -1.024 -2.594 0.00 0.00 +0.040 A ATOM 21 C LIG 1 11.651 -0.689 -1.612 0.00 0.00 +0.070 A ATOM 22 C LIG 1 12.098 0.627 -1.148 0.00 0.00 +0.256 C ATOM 23 N LIG 1 13.035 0.412 -0.173 0.00 0.00 -0.222 N ATOM 24 C LIG 1 13.191 -0.921 0.079 0.00 0.00 +0.255 C ATOM 25 O LIG 1 13.913 -1.463 0.892 0.00 0.00 -0.270 OA ATOM 26 O LIG 1 11.642 1.686 -1.542 0.00 0.00 -0.269 OA ATOM 27 C LIG 1 12.309 -1.633 -0.842 0.00 0.00 +0.051 A ATOM 28 C LIG 1 12.095 -2.986 -0.996 0.00 0.00 +0.014 A ATOM 29 C LIG 1 11.182 -3.369 -1.977 0.00 0.00 +0.003 A ATOM 30 C LIG 1 10.519 -2.401 -2.769 0.00 0.00 +0.024 A BRANCH 23 31 ATOM 31 C LIG 1 13.711 1.490 0.536 0.00 0.00 +0.171 C ATOM 32 C LIG 1 15.221 1.340 0.371 0.00 0.00 +0.240 C ATOM 33 O LIG 1 15.765 1.274 -0.731 0.00 0.00 -0.273 OA ATOM 34 N LIG 1 15.963 1.231 1.521 0.00 0.00 -0.255 N ATOM 35 H LIG 1 16.958 1.119 1.384 0.00 0.00 +0.158 HD ATOM 36 C LIG 1 15.516 0.885 2.769 0.00 0.00 +0.219 C ATOM 37 O LIG 1 16.310 0.591 3.660 0.00 0.00 -0.275 OA ATOM 38 C LIG 1 14.023 0.831 2.978 0.00 0.00 +0.098 C ATOM 39 C LIG 1 13.268 1.692 1.982 0.00 0.00 +0.041 C ENDBRANCH 23 31 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 8 11 ENDBRANCH 2 5 BRANCH 1 40 ATOM 40 C LIG 1 -1.780 -1.515 1.952 0.00 0.00 +0.180 C BRANCH 40 44 ATOM 41 C LIG 1 -5.144 0.985 0.856 0.00 0.00 +0.091 C ATOM 42 C LIG 1 -4.540 -0.121 -0.022 0.00 0.00 +0.040 C ATOM 43 C LIG 1 -3.920 -1.271 0.768 0.00 0.00 +0.087 C ATOM 44 N LIG 1 -3.105 -0.866 1.918 0.00 0.00 -0.294 NA ATOM 45 C LIG 1 -3.043 0.571 2.178 0.00 0.00 +0.087 C ATOM 46 C LIG 1 -4.450 1.158 2.213 0.00 0.00 +0.040 C BRANCH 41 52 ATOM 47 C LIG 1 -9.465 -1.393 2.807 0.00 0.00 -0.011 A ATOM 48 C LIG 1 -9.747 -0.356 1.909 0.00 0.00 +0.038 A ATOM 49 C LIG 1 -8.683 0.357 1.338 0.00 0.00 +0.090 A ATOM 50 N LIG 1 -8.732 1.390 0.450 0.00 0.00 -0.230 NA ATOM 51 C LIG 1 -7.480 1.706 0.173 0.00 0.00 +0.132 A ATOM 52 N LIG 1 -6.605 0.920 0.917 0.00 0.00 -0.323 N ATOM 53 C LIG 1 -7.367 0.034 1.658 0.00 0.00 +0.069 A ATOM 54 C LIG 1 -7.067 -0.998 2.558 0.00 0.00 +0.028 A ATOM 55 C LIG 1 -8.139 -1.700 3.127 0.00 0.00 +0.011 A BRANCH 47 58 ATOM 56 C LIG 1 -10.369 -1.621 5.964 0.00 0.00 +0.070 C ATOM 57 C LIG 1 -10.947 -2.270 4.764 0.00 0.00 +0.088 A ATOM 58 C LIG 1 -10.543 -2.144 3.409 0.00 0.00 +0.047 A ATOM 59 C LIG 1 -11.427 -2.945 2.720 0.00 0.00 +0.142 A ATOM 60 C LIG 1 -11.614 -3.304 1.300 0.00 0.00 +0.090 C ATOM 61 O LIG 1 -12.295 -3.511 3.601 0.00 0.00 -0.359 OA ATOM 62 N LIG 1 -11.996 -3.092 4.885 0.00 0.00 -0.083 NA ENDBRANCH 47 58 BRANCH 51 63 ATOM 63 C LIG 1 -7.066 2.770 -0.821 0.00 0.00 +0.147 C ATOM 64 N LIG 1 -8.043 2.849 -1.922 0.00 0.00 -0.261 N ATOM 65 C LIG 1 -9.110 3.752 -1.822 0.00 0.00 +0.220 C ATOM 66 O LIG 1 -9.851 4.063 -2.758 0.00 0.00 -0.275 OA ATOM 67 C LIG 1 -9.380 4.364 -0.456 0.00 0.00 +0.096 C ATOM 68 C LIG 1 -8.166 4.696 0.395 0.00 0.00 +0.011 C ATOM 69 C LIG 1 -6.870 4.136 -0.160 0.00 0.00 +0.031 C BRANCH 64 70 ATOM 70 C LIG 1 -7.973 1.888 -3.001 0.00 0.00 +0.040 A ATOM 71 C LIG 1 -9.131 1.497 -3.696 0.00 0.00 +0.064 A ATOM 72 C LIG 1 -9.076 0.540 -4.709 0.00 0.00 +0.160 A ATOM 73 F LIG 1 -10.206 0.179 -5.335 0.00 0.00 -0.202 F ATOM 74 C LIG 1 -7.873 -0.050 -5.055 0.00 0.00 +0.159 A ATOM 75 F LIG 1 -7.819 -0.975 -6.021 0.00 0.00 -0.202 F ATOM 76 C LIG 1 -6.710 0.312 -4.394 0.00 0.00 +0.043 A ATOM 77 C LIG 1 -6.761 1.272 -3.373 0.00 0.00 +0.026 A ENDBRANCH 64 70 ENDBRANCH 51 63 ENDBRANCH 41 52 ENDBRANCH 40 44 ENDBRANCH 1 40 TORSDOF 12