REMARK Name = BDB023001 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.057 -0.125 0.842 0.00 0.00 +0.216 A ATOM 2 N LIG 1 2.016 0.541 1.355 0.00 0.00 -0.218 NA ATOM 3 C LIG 1 0.824 -0.102 1.412 0.00 0.00 +0.067 A ATOM 4 C LIG 1 -0.342 0.650 2.023 0.00 0.00 +0.163 C ATOM 5 N LIG 1 -1.675 0.218 1.566 0.00 0.00 -0.292 N ATOM 6 C LIG 1 -1.875 -1.202 1.383 0.00 0.00 +0.085 C ATOM 7 C LIG 1 -0.683 -2.091 1.076 0.00 0.00 +0.045 C ATOM 8 C LIG 1 -1.734 -1.844 0.030 0.00 0.00 +0.033 C ATOM 9 C LIG 1 -2.717 1.142 1.681 0.00 0.00 +0.220 C ATOM 10 O LIG 1 -2.513 2.286 2.092 0.00 0.00 -0.275 OA ATOM 11 C LIG 1 0.644 -1.407 0.982 0.00 0.00 -0.001 A ATOM 12 C LIG 1 1.782 -1.988 0.464 0.00 0.00 +0.120 A ATOM 13 N LIG 1 2.981 -1.378 0.382 0.00 0.00 -0.223 NA ENDROOT BRANCH 9 14 ATOM 14 C LIG 1 -4.118 0.696 1.229 0.00 0.00 +0.085 C ATOM 15 C LIG 1 -4.193 0.734 -0.325 0.00 0.00 +0.045 C ATOM 16 C LIG 1 -4.975 1.982 -0.805 0.00 0.00 +0.093 C ATOM 17 N LIG 1 -6.315 2.175 -0.238 0.00 0.00 -0.305 NA ATOM 18 C LIG 1 -7.382 1.775 -1.148 0.00 0.00 +0.104 C ATOM 19 C LIG 1 -6.496 1.598 1.093 0.00 0.00 +0.085 C ATOM 20 C LIG 1 -5.197 1.581 1.891 0.00 0.00 +0.029 C BRANCH 15 21 ATOM 21 C LIG 1 -4.681 -0.536 -1.026 0.00 0.00 -0.042 A ATOM 22 C LIG 1 -5.494 -1.505 -0.420 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -5.899 -2.645 -1.121 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -5.501 -2.836 -2.441 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -4.699 -1.886 -3.064 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -4.295 -0.747 -2.364 0.00 0.00 +0.004 A ENDBRANCH 15 21 ENDBRANCH 9 14 BRANCH 1 27 ATOM 27 N LIG 1 4.252 0.579 0.814 0.00 0.00 -0.311 N ATOM 28 H LIG 1 3.978 1.549 0.933 0.00 0.00 +0.149 HD BRANCH 27 32 ATOM 29 C LIG 1 8.182 0.420 -0.110 0.00 0.00 +0.118 C ATOM 30 C LIG 1 7.410 -0.810 -0.611 0.00 0.00 +0.033 C ATOM 31 C LIG 1 6.029 -0.914 0.021 0.00 0.00 +0.025 C ATOM 32 C LIG 1 5.138 0.301 -0.314 0.00 0.00 +0.073 C ATOM 33 C LIG 1 5.978 1.561 -0.613 0.00 0.00 +0.025 C ATOM 34 C LIG 1 7.257 1.600 0.221 0.00 0.00 +0.033 C BRANCH 29 36 ATOM 35 C LIG 1 10.244 0.027 -1.245 0.00 0.00 +0.194 C ATOM 36 O LIG 1 9.100 0.862 -1.119 0.00 0.00 -0.380 OA ENDBRANCH 29 36 ENDBRANCH 27 32 ENDBRANCH 1 27 TORSDOF 5