REMARK Name = BDB042987 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.342 -0.588 0.302 0.00 0.00 -0.298 NA ATOM 2 C LIG 1 1.879 0.098 -0.943 0.00 0.00 +0.094 C ATOM 3 C LIG 1 0.503 -0.565 -0.729 0.00 0.00 +0.013 C ATOM 4 C LIG 1 -0.740 0.241 -1.075 0.00 0.00 +0.116 C ATOM 5 N LIG 1 -1.822 -0.758 -1.091 0.00 0.00 -0.310 N ATOM 6 C LIG 1 -1.250 -2.116 -1.155 0.00 0.00 +0.107 C ATOM 7 C LIG 1 0.251 -1.923 -1.371 0.00 0.00 +0.030 C ATOM 8 C LIG 1 0.922 -0.573 0.765 0.00 0.00 +0.094 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -2.846 -0.552 -2.033 0.00 0.00 +0.187 A ATOM 10 C LIG 1 -4.130 -1.093 -1.853 0.00 0.00 +0.280 A ATOM 11 N LIG 1 -5.064 -1.032 -2.831 0.00 0.00 -0.106 NA ATOM 12 N LIG 1 -4.769 -0.358 -3.962 0.00 0.00 -0.134 NA ATOM 13 C LIG 1 -3.551 0.207 -4.067 0.00 0.00 +0.247 A ATOM 14 N LIG 1 -2.558 0.123 -3.166 0.00 0.00 -0.214 NA BRANCH 10 15 ATOM 15 O LIG 1 -4.520 -1.801 -0.740 0.00 0.00 -0.434 OA BRANCH 15 16 ATOM 16 C LIG 1 -4.424 -1.176 0.484 0.00 0.00 +0.143 A ATOM 17 C LIG 1 -4.956 0.079 0.812 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -4.762 0.610 2.096 0.00 0.00 +0.055 A ATOM 19 C LIG 1 -4.117 -0.150 3.062 0.00 0.00 +0.124 A ATOM 20 F LIG 1 -3.951 0.349 4.293 0.00 0.00 -0.205 F ATOM 21 C LIG 1 -3.651 -1.426 2.775 0.00 0.00 +0.042 A ATOM 22 C LIG 1 -3.812 -1.942 1.488 0.00 0.00 +0.050 A BRANCH 17 23 ATOM 23 C LIG 1 -5.637 0.963 -0.144 0.00 0.00 +0.250 C ATOM 24 N LIG 1 -7.032 0.968 -0.248 0.00 0.00 -0.295 N ATOM 25 O LIG 1 -4.907 1.750 -0.746 0.00 0.00 -0.270 OA BRANCH 24 26 ATOM 26 C LIG 1 -7.995 -0.016 0.301 0.00 0.00 +0.070 C ATOM 27 C LIG 1 -7.828 -1.425 -0.261 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -8.071 -0.018 1.827 0.00 0.00 +0.028 C ENDBRANCH 24 26 BRANCH 24 29 ATOM 29 C LIG 1 -7.604 2.008 -1.112 0.00 0.00 +0.105 C ATOM 30 C LIG 1 -7.803 1.536 -2.543 0.00 0.00 +0.024 C ENDBRANCH 24 29 ENDBRANCH 17 23 ENDBRANCH 15 16 ENDBRANCH 10 15 ENDBRANCH 5 9 BRANCH 1 31 ATOM 31 C LIG 1 3.224 0.294 1.113 0.00 0.00 +0.062 C BRANCH 31 32 ATOM 32 C LIG 1 3.623 -0.360 2.482 0.00 0.00 +0.000 C ATOM 33 C LIG 1 2.458 -0.498 3.469 0.00 0.00 +0.009 C ATOM 34 C LIG 1 4.328 -1.713 2.333 0.00 0.00 +0.009 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 4.488 0.638 0.263 0.00 0.00 +0.051 C BRANCH 35 36 ATOM 36 C LIG 1 5.538 1.521 0.959 0.00 0.00 +0.130 C BRANCH 36 37 ATOM 37 O LIG 1 4.889 2.672 1.509 0.00 0.00 -0.390 OA ATOM 38 H LIG 1 5.555 3.156 2.027 0.00 0.00 +0.210 HD ENDBRANCH 36 37 BRANCH 36 39 ATOM 39 C LIG 1 6.644 1.985 -0.021 0.00 0.00 +0.115 C BRANCH 39 40 ATOM 40 N LIG 1 7.426 0.858 -0.567 0.00 0.00 -0.300 NA BRANCH 40 42 ATOM 41 C LIG 1 8.789 0.532 1.513 0.00 0.00 +0.020 C ATOM 42 C LIG 1 8.780 0.786 0.008 0.00 0.00 +0.081 C ENDBRANCH 40 42 BRANCH 40 43 ATOM 43 C LIG 1 7.457 0.925 -2.039 0.00 0.00 +0.081 C ATOM 44 C LIG 1 7.947 -0.363 -2.694 0.00 0.00 +0.020 C ENDBRANCH 40 43 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 1 31 TORSDOF 15