REMARK Name = BDB008311 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.798 -1.134 -1.008 0.00 0.00 -0.295 N ATOM 2 C LIG 1 -0.760 -0.765 -0.029 0.00 0.00 +0.141 C ATOM 3 C LIG 1 0.615 -1.298 -0.489 0.00 0.00 +0.149 C ATOM 4 O LIG 1 0.631 -2.740 -0.640 0.00 0.00 -0.372 OA ATOM 5 C LIG 1 -0.637 -3.297 -1.022 0.00 0.00 +0.179 C ATOM 6 C LIG 1 -1.526 -2.328 -1.813 0.00 0.00 +0.136 C ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 -5.700 -0.341 0.145 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -5.372 -1.228 -0.855 0.00 0.00 +0.121 A ATOM 9 N LIG 1 -4.109 -1.505 -1.248 0.00 0.00 -0.222 NA ATOM 10 C LIG 1 -3.102 -0.889 -0.613 0.00 0.00 +0.218 A ATOM 11 N LIG 1 -3.321 -0.020 0.387 0.00 0.00 -0.222 NA ATOM 12 C LIG 1 -4.599 0.232 0.741 0.00 0.00 +0.121 A BRANCH 7 16 ATOM 13 C LIG 1 -9.229 1.127 -2.466 0.00 0.00 +0.024 C ATOM 14 C LIG 1 -8.470 0.201 -1.500 0.00 0.00 +0.059 C ATOM 15 N LIG 1 -7.902 0.881 -0.298 0.00 0.00 -0.284 NA ATOM 16 C LIG 1 -7.112 -0.032 0.593 0.00 0.00 +0.137 C ATOM 17 C LIG 1 -7.900 -1.294 0.809 0.00 0.00 +0.042 A ATOM 18 N LIG 1 -7.675 -2.210 1.800 0.00 0.00 -0.356 N ATOM 19 H LIG 1 -6.961 -2.146 2.513 0.00 0.00 +0.166 HD ATOM 20 C LIG 1 -8.566 -3.256 1.679 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -9.385 -2.983 0.579 0.00 0.00 +0.003 A ATOM 22 C LIG 1 -10.397 -3.903 0.245 0.00 0.00 +0.010 A ATOM 23 C LIG 1 -10.552 -5.062 1.014 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -9.719 -5.310 2.102 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -8.708 -4.411 2.457 0.00 0.00 +0.026 A ATOM 26 C LIG 1 -8.952 -1.742 0.042 0.00 0.00 -0.016 A ATOM 27 C LIG 1 -9.464 -0.943 -1.102 0.00 0.00 +0.056 C BRANCH 15 28 ATOM 28 C LIG 1 -7.257 2.187 -0.534 0.00 0.00 +0.125 C BRANCH 28 29 ATOM 29 C LIG 1 -7.131 3.115 0.708 0.00 0.00 +0.119 C ATOM 30 F LIG 1 -6.290 2.549 1.622 0.00 0.00 -0.241 F ATOM 31 C LIG 1 -6.504 4.448 0.304 0.00 0.00 +0.048 C ATOM 32 C LIG 1 -8.474 3.346 1.397 0.00 0.00 +0.048 C ENDBRANCH 28 29 ENDBRANCH 15 28 ENDBRANCH 7 16 ENDBRANCH 1 10 BRANCH 3 33 ATOM 33 C LIG 1 1.739 -0.941 0.511 0.00 0.00 +0.117 C BRANCH 33 34 ATOM 34 N LIG 1 1.917 0.496 0.785 0.00 0.00 -0.296 NA ATOM 35 C LIG 1 2.441 1.256 -0.375 0.00 0.00 +0.110 C ATOM 36 C LIG 1 3.915 0.958 -0.749 0.00 0.00 +0.125 C ATOM 37 N LIG 1 4.800 1.121 0.432 0.00 0.00 -0.318 N ATOM 38 C LIG 1 6.165 1.086 0.078 0.00 0.00 +0.073 A ATOM 39 C LIG 1 6.573 1.317 -1.275 0.00 0.00 +0.142 A ATOM 40 O LIG 1 5.692 1.563 -2.308 0.00 0.00 -0.488 OA ATOM 41 C LIG 1 7.914 1.282 -1.669 0.00 0.00 +0.061 A ATOM 42 C LIG 1 8.851 1.052 -0.688 0.00 0.00 +0.045 A ATOM 43 C LIG 1 10.310 0.970 -0.800 0.00 0.00 +0.248 C ATOM 44 N LIG 1 10.802 0.807 0.484 0.00 0.00 -0.282 N ATOM 45 C LIG 1 9.734 0.624 1.456 0.00 0.00 +0.144 C ATOM 46 O LIG 1 10.929 1.006 -1.844 0.00 0.00 -0.270 OA ATOM 47 C LIG 1 8.506 0.853 0.642 0.00 0.00 -0.016 A ATOM 48 C LIG 1 7.175 0.871 1.036 0.00 0.00 +0.032 A ATOM 49 C LIG 1 4.338 0.420 1.643 0.00 0.00 +0.121 C ATOM 50 C LIG 1 4.383 1.913 -1.847 0.00 0.00 +0.252 C ATOM 51 C LIG 1 2.842 0.712 1.923 0.00 0.00 +0.103 C BRANCH 44 52 ATOM 52 C LIG 1 12.191 0.529 0.830 0.00 0.00 +0.163 C ATOM 53 C LIG 1 12.599 -0.851 0.315 0.00 0.00 +0.240 C ATOM 54 O LIG 1 12.036 -1.882 0.684 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 13.598 -0.898 -0.624 0.00 0.00 -0.255 N ATOM 56 H LIG 1 13.828 -1.818 -0.972 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 14.174 0.141 -1.305 0.00 0.00 +0.219 C ATOM 58 O LIG 1 14.974 -0.079 -2.212 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 13.766 1.541 -0.920 0.00 0.00 +0.098 C ATOM 60 C LIG 1 13.193 1.629 0.483 0.00 0.00 +0.041 C ENDBRANCH 44 52 ENDBRANCH 33 34 ENDBRANCH 3 33 TORSDOF 7