REMARK Name = BDB057991 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.200 -0.377 -0.820 0.00 0.00 +0.097 A ATOM 2 N LIG 1 2.328 -1.127 -1.185 0.00 0.00 -0.229 N ATOM 3 N LIG 1 1.991 -2.155 -2.009 0.00 0.00 -0.157 NA ATOM 4 C LIG 1 0.658 -2.146 -2.090 0.00 0.00 +0.191 A ATOM 5 C LIG 1 0.114 -1.024 -1.401 0.00 0.00 +0.094 A ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 1.304 3.075 1.699 0.00 0.00 +0.121 A ATOM 7 C LIG 1 0.761 1.879 2.167 0.00 0.00 +0.046 A ATOM 8 C LIG 1 0.720 0.752 1.338 0.00 0.00 +0.013 A ATOM 9 C LIG 1 1.228 0.809 0.033 0.00 0.00 +0.003 A ATOM 10 C LIG 1 1.762 2.014 -0.437 0.00 0.00 +0.013 A ATOM 11 C LIG 1 1.803 3.136 0.395 0.00 0.00 +0.046 A BRANCH 6 12 ATOM 12 O LIG 1 1.410 4.242 2.405 0.00 0.00 -0.492 OA BRANCH 12 14 ATOM 13 C LIG 1 0.992 5.670 4.265 0.00 0.00 +0.048 C ATOM 14 C LIG 1 0.815 4.271 3.700 0.00 0.00 +0.225 C ENDBRANCH 12 14 ENDBRANCH 6 12 ENDBRANCH 1 9 BRANCH 2 15 ATOM 15 C LIG 1 3.713 -1.013 -0.813 0.00 0.00 +0.066 A ATOM 16 C LIG 1 4.669 -1.733 -1.558 0.00 0.00 +0.031 A ATOM 17 C LIG 1 6.031 -1.663 -1.246 0.00 0.00 +0.048 A ATOM 18 C LIG 1 6.454 -0.893 -0.165 0.00 0.00 +0.129 A ATOM 19 C LIG 1 5.523 -0.173 0.578 0.00 0.00 +0.048 A ATOM 20 C LIG 1 4.158 -0.241 0.266 0.00 0.00 +0.031 A BRANCH 18 21 ATOM 21 O LIG 1 7.777 -0.748 0.182 0.00 0.00 -0.456 OA BRANCH 21 22 ATOM 22 C LIG 1 8.550 -1.886 0.224 0.00 0.00 +0.128 A ATOM 23 C LIG 1 9.807 -1.821 -0.379 0.00 0.00 +0.046 A ATOM 24 C LIG 1 10.653 -2.930 -0.341 0.00 0.00 +0.004 A ATOM 25 C LIG 1 10.249 -4.094 0.313 0.00 0.00 +0.000 A ATOM 26 C LIG 1 9.002 -4.149 0.936 0.00 0.00 +0.004 A ATOM 27 C LIG 1 8.153 -3.042 0.900 0.00 0.00 +0.046 A ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 2 15 BRANCH 5 28 ATOM 28 N LIG 1 -1.250 -0.738 -1.347 0.00 0.00 -0.278 N ATOM 29 H LIG 1 -1.842 -1.462 -1.750 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -1.842 0.491 -1.142 0.00 0.00 +0.248 C ATOM 31 O LIG 1 -1.285 1.579 -1.113 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -3.332 0.453 -1.050 0.00 0.00 +0.037 A ATOM 33 C LIG 1 -4.013 -0.652 -0.524 0.00 0.00 +0.016 A ATOM 34 C LIG 1 -5.412 -0.650 -0.450 0.00 0.00 +0.046 A ATOM 35 C LIG 1 -6.138 0.456 -0.893 0.00 0.00 +0.121 A ATOM 36 C LIG 1 -5.455 1.563 -1.403 0.00 0.00 +0.046 A ATOM 37 C LIG 1 -4.059 1.568 -1.477 0.00 0.00 +0.016 A BRANCH 35 38 ATOM 38 O LIG 1 -7.498 0.585 -0.879 0.00 0.00 -0.492 OA BRANCH 38 39 ATOM 39 C LIG 1 -8.257 -0.500 -0.345 0.00 0.00 +0.232 C BRANCH 39 40 ATOM 40 C LIG 1 -9.756 -0.167 -0.405 0.00 0.00 +0.020 C ATOM 41 C LIG 1 -10.223 0.043 -1.847 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -10.086 1.068 0.436 0.00 0.00 +0.010 C ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 30 32 ENDBRANCH 5 28 BRANCH 4 43 ATOM 43 C LIG 1 -0.057 -3.178 -2.846 0.00 0.00 +0.359 C ATOM 44 O LIG 1 0.436 -4.103 -3.478 0.00 0.00 -0.243 OA BRANCH 43 45 ATOM 45 O LIG 1 -1.415 -3.071 -2.809 0.00 0.00 -0.476 OA ATOM 46 H LIG 1 -1.677 -3.831 -3.374 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 4 43 TORSDOF 13