REMARK Name = BDB022872 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.966 -2.008 3.921 0.00 0.00 +0.028 C ATOM 2 C LIG 1 -0.043 -1.829 2.716 0.00 0.00 +0.078 C ATOM 3 N LIG 1 -0.719 -1.656 1.415 0.00 0.00 -0.292 N ATOM 4 C LIG 1 -1.737 -0.703 1.290 0.00 0.00 +0.220 C ATOM 5 O LIG 1 -2.067 0.012 2.237 0.00 0.00 -0.275 OA ATOM 6 C LIG 1 0.212 -1.888 0.302 0.00 0.00 +0.163 C ATOM 7 C LIG 1 1.449 -1.014 0.432 0.00 0.00 +0.067 A ATOM 8 C LIG 1 1.815 -0.500 1.670 0.00 0.00 -0.005 A ATOM 9 C LIG 1 2.957 0.265 1.667 0.00 0.00 +0.120 A ATOM 10 N LIG 1 3.696 0.491 0.567 0.00 0.00 -0.223 NA ATOM 11 C LIG 1 3.280 -0.056 -0.579 0.00 0.00 +0.216 A ATOM 12 N LIG 1 2.178 -0.810 -0.688 0.00 0.00 -0.218 NA ATOM 13 C LIG 1 0.990 -0.704 2.914 0.00 0.00 +0.060 C ENDROOT BRANCH 4 14 ATOM 14 C LIG 1 -2.464 -0.601 -0.064 0.00 0.00 +0.085 C ATOM 15 C LIG 1 -3.514 0.543 -0.051 0.00 0.00 +0.045 C ATOM 16 C LIG 1 -4.805 0.130 0.703 0.00 0.00 +0.093 C ATOM 17 N LIG 1 -5.342 -1.186 0.311 0.00 0.00 -0.305 NA ATOM 18 C LIG 1 -6.537 -1.502 1.094 0.00 0.00 +0.104 C ATOM 19 C LIG 1 -4.336 -2.239 0.453 0.00 0.00 +0.085 C ATOM 20 C LIG 1 -3.118 -1.944 -0.422 0.00 0.00 +0.029 C BRANCH 15 21 ATOM 21 C LIG 1 -3.725 1.100 -1.461 0.00 0.00 -0.042 A ATOM 22 C LIG 1 -2.837 2.082 -1.937 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -2.972 2.613 -3.221 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -3.995 2.171 -4.053 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -4.880 1.196 -3.601 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -4.745 0.663 -2.316 0.00 0.00 +0.004 A ENDBRANCH 15 21 ENDBRANCH 4 14 BRANCH 11 27 ATOM 27 N LIG 1 3.975 0.137 -1.758 0.00 0.00 -0.305 N ATOM 28 H LIG 1 3.610 -0.556 -2.401 0.00 0.00 +0.150 HD BRANCH 27 29 ATOM 29 C LIG 1 5.443 0.178 -1.708 0.00 0.00 +0.119 C ATOM 30 C LIG 1 6.016 -1.109 -1.099 0.00 0.00 +0.034 C BRANCH 29 31 ATOM 31 C LIG 1 6.034 1.462 -1.121 0.00 0.00 +0.061 A ATOM 32 N LIG 1 7.269 1.389 -0.550 0.00 0.00 -0.258 NA ATOM 33 C LIG 1 7.815 2.532 -0.080 0.00 0.00 +0.111 A ATOM 34 C LIG 1 7.208 3.772 -0.170 0.00 0.00 +0.020 A ATOM 35 C LIG 1 5.964 3.846 -0.781 0.00 0.00 +0.003 A ATOM 36 C LIG 1 5.373 2.684 -1.269 0.00 0.00 +0.025 A ENDBRANCH 29 31 ENDBRANCH 27 29 ENDBRANCH 11 27 TORSDOF 5