REMARK Name = BDB064569 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.691 -1.310 -0.672 0.00 0.00 +0.231 C ATOM 2 N LIG 1 0.092 -0.245 -1.109 0.00 0.00 -0.283 N ATOM 3 H LIG 1 -0.246 0.276 -1.908 0.00 0.00 +0.155 HD ATOM 4 O LIG 1 -0.375 -2.110 0.202 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.333 0.176 -0.583 0.00 0.00 +0.052 A ATOM 6 C LIG 1 1.977 1.256 -1.179 0.00 0.00 +0.134 A ATOM 7 N LIG 1 3.151 1.787 -0.761 0.00 0.00 -0.253 NA ATOM 8 C LIG 1 3.756 1.217 0.312 0.00 0.00 +0.071 A ATOM 9 C LIG 1 3.180 0.130 0.968 0.00 0.00 +0.030 A ATOM 10 C LIG 1 1.962 -0.391 0.516 0.00 0.00 +0.027 A BRANCH 8 11 ATOM 11 C LIG 1 5.024 1.843 0.744 0.00 0.00 +0.000 A ATOM 12 C LIG 1 6.056 1.111 1.355 0.00 0.00 +0.010 A ATOM 13 C LIG 1 7.240 1.729 1.779 0.00 0.00 +0.006 A ATOM 14 C LIG 1 7.437 3.103 1.592 0.00 0.00 -0.030 A ATOM 15 C LIG 1 6.419 3.843 0.980 0.00 0.00 +0.006 A ATOM 16 C LIG 1 5.239 3.220 0.558 0.00 0.00 +0.010 A BRANCH 14 17 ATOM 17 C LIG 1 8.682 3.803 2.087 0.00 0.00 +0.137 C BRANCH 17 18 ATOM 18 N LIG 1 9.912 3.115 1.725 0.00 0.00 -0.339 N ATOM 19 H LIG 1 10.098 2.282 2.291 0.00 0.00 +0.146 HD BRANCH 18 20 ATOM 20 C LIG 1 10.370 2.996 0.421 0.00 0.00 +0.040 A ATOM 21 C LIG 1 11.354 2.068 0.095 0.00 0.00 +0.070 A ATOM 22 C LIG 1 11.986 1.033 0.918 0.00 0.00 +0.256 C ATOM 23 N LIG 1 12.934 0.425 0.139 0.00 0.00 -0.222 N ATOM 24 C LIG 1 12.918 0.914 -1.135 0.00 0.00 +0.255 C ATOM 25 O LIG 1 13.573 0.564 -2.097 0.00 0.00 -0.270 OA ATOM 26 O LIG 1 11.681 0.791 2.073 0.00 0.00 -0.269 OA ATOM 27 C LIG 1 11.919 1.980 -1.166 0.00 0.00 +0.051 A ATOM 28 C LIG 1 11.542 2.809 -2.201 0.00 0.00 +0.014 A ATOM 29 C LIG 1 10.565 3.762 -1.916 0.00 0.00 +0.003 A ATOM 30 C LIG 1 9.999 3.859 -0.623 0.00 0.00 +0.024 A BRANCH 23 31 ATOM 31 C LIG 1 13.723 -0.715 0.590 0.00 0.00 +0.171 C ATOM 32 C LIG 1 13.116 -2.003 0.010 0.00 0.00 +0.243 C ATOM 33 O LIG 1 11.898 -2.131 -0.143 0.00 0.00 -0.273 OA ATOM 34 N LIG 1 14.015 -3.029 -0.262 0.00 0.00 -0.244 N ATOM 35 C LIG 1 13.470 -4.359 -0.463 0.00 0.00 +0.141 C ATOM 36 C LIG 1 15.319 -2.812 -0.694 0.00 0.00 +0.222 C ATOM 37 O LIG 1 16.073 -3.713 -1.057 0.00 0.00 -0.275 OA ATOM 38 C LIG 1 15.745 -1.369 -0.793 0.00 0.00 +0.099 C ATOM 39 C LIG 1 15.227 -0.562 0.377 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 -2.027 -1.371 -1.444 0.00 0.00 +0.180 C BRANCH 40 44 ATOM 41 C LIG 1 -5.403 -0.416 -0.674 0.00 0.00 +0.091 C ATOM 42 C LIG 1 -4.359 -0.439 0.456 0.00 0.00 +0.040 C ATOM 43 C LIG 1 -3.490 -1.690 0.525 0.00 0.00 +0.087 C ATOM 44 N LIG 1 -3.053 -2.196 -0.778 0.00 0.00 -0.294 NA ATOM 45 C LIG 1 -4.197 -2.482 -1.643 0.00 0.00 +0.087 C ATOM 46 C LIG 1 -5.085 -1.272 -1.911 0.00 0.00 +0.040 C BRANCH 41 52 ATOM 47 C LIG 1 -9.164 -3.337 1.687 0.00 0.00 -0.011 A ATOM 48 C LIG 1 -9.589 -2.058 1.308 0.00 0.00 +0.038 A ATOM 49 C LIG 1 -8.684 -1.200 0.664 0.00 0.00 +0.090 A ATOM 50 N LIG 1 -8.894 0.067 0.216 0.00 0.00 -0.230 NA ATOM 51 C LIG 1 -7.778 0.471 -0.354 0.00 0.00 +0.132 A ATOM 52 N LIG 1 -6.796 -0.522 -0.223 0.00 0.00 -0.323 N ATOM 53 C LIG 1 -7.380 -1.608 0.407 0.00 0.00 +0.069 A ATOM 54 C LIG 1 -6.937 -2.881 0.786 0.00 0.00 +0.028 A ATOM 55 C LIG 1 -7.848 -3.732 1.429 0.00 0.00 +0.011 A BRANCH 47 58 ATOM 56 C LIG 1 -10.953 -2.898 4.425 0.00 0.00 +0.070 C ATOM 57 C LIG 1 -10.870 -4.070 3.522 0.00 0.00 +0.088 A ATOM 58 C LIG 1 -10.084 -4.236 2.351 0.00 0.00 +0.047 A ATOM 59 C LIG 1 -10.409 -5.501 1.909 0.00 0.00 +0.142 A ATOM 60 C LIG 1 -10.019 -6.335 0.755 0.00 0.00 +0.090 C ATOM 61 O LIG 1 -11.305 -6.058 2.768 0.00 0.00 -0.359 OA ATOM 62 N LIG 1 -11.600 -5.164 3.778 0.00 0.00 -0.083 NA ENDBRANCH 47 58 BRANCH 51 63 ATOM 63 C LIG 1 -7.557 1.820 -1.019 0.00 0.00 +0.147 C ATOM 64 N LIG 1 -8.666 2.439 -1.765 0.00 0.00 -0.261 N ATOM 65 C LIG 1 -8.328 3.545 -2.576 0.00 0.00 +0.220 C ATOM 66 O LIG 1 -9.067 4.101 -3.385 0.00 0.00 -0.275 OA ATOM 67 C LIG 1 -6.918 4.070 -2.342 0.00 0.00 +0.096 C ATOM 68 C LIG 1 -6.627 4.162 -0.844 0.00 0.00 +0.011 C ATOM 69 C LIG 1 -6.896 2.847 -0.098 0.00 0.00 +0.031 C BRANCH 64 70 ATOM 70 C LIG 1 -10.046 2.271 -1.441 0.00 0.00 +0.040 A ATOM 71 C LIG 1 -10.501 2.300 -0.117 0.00 0.00 +0.064 A ATOM 72 C LIG 1 -11.860 2.166 0.159 0.00 0.00 +0.160 A ATOM 73 F LIG 1 -12.276 2.192 1.433 0.00 0.00 -0.202 F ATOM 74 C LIG 1 -12.780 2.019 -0.871 0.00 0.00 +0.159 A ATOM 75 F LIG 1 -14.085 1.893 -0.600 0.00 0.00 -0.202 F ATOM 76 C LIG 1 -12.353 2.012 -2.192 0.00 0.00 +0.043 A ATOM 77 C LIG 1 -10.990 2.145 -2.475 0.00 0.00 +0.026 A ENDBRANCH 64 70 ENDBRANCH 51 63 ENDBRANCH 41 52 ENDBRANCH 40 44 ENDBRANCH 1 40 TORSDOF 12