REMARK Name = BDB027142 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.252 -0.694 -0.066 0.00 0.00 +0.039 A ATOM 2 C LIG 1 2.788 0.310 -0.931 0.00 0.00 +0.039 A ATOM 3 C LIG 1 1.426 0.301 -1.267 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.529 -0.650 -0.780 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -0.765 -0.354 -1.331 0.00 0.00 +0.044 A ATOM 6 C LIG 1 -0.602 0.769 -2.123 0.00 0.00 +0.095 A ATOM 7 C LIG 1 1.019 -1.641 0.099 0.00 0.00 +0.011 A ATOM 8 N LIG 1 0.713 1.151 -2.078 0.00 0.00 -0.360 N ATOM 9 H LIG 1 1.107 1.940 -2.573 0.00 0.00 +0.165 HD ATOM 10 C LIG 1 2.374 -1.649 0.453 0.00 0.00 +0.014 A ENDROOT BRANCH 1 13 ATOM 11 N LIG 1 5.606 -0.331 -0.577 0.00 0.00 -0.311 N ATOM 12 H LIG 1 5.298 -0.155 -1.525 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 4.680 -0.757 0.350 0.00 0.00 +0.244 C ATOM 14 O LIG 1 4.984 -1.184 1.458 0.00 0.00 -0.270 OA BRANCH 11 15 ATOM 15 C LIG 1 7.038 -0.415 -0.351 0.00 0.00 +0.106 C BRANCH 15 16 ATOM 16 C LIG 1 7.591 0.851 0.296 0.00 0.00 +0.041 C BRANCH 16 17 ATOM 17 C LIG 1 7.408 0.933 1.809 0.00 0.00 +0.167 C BRANCH 17 19 ATOM 18 C LIG 1 7.407 -1.483 3.300 0.00 0.00 +0.194 C ATOM 19 S LIG 1 8.467 -0.173 2.741 0.00 0.00 -0.034 S ATOM 20 O LIG 1 9.451 -0.753 1.844 0.00 0.00 -0.175 OA ATOM 21 O LIG 1 8.903 0.550 3.923 0.00 0.00 -0.175 OA ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 1 13 BRANCH 5 22 ATOM 22 C LIG 1 -2.015 -1.096 -1.104 0.00 0.00 +0.186 C ATOM 23 O LIG 1 -2.016 -2.150 -0.459 0.00 0.00 -0.290 OA BRANCH 22 24 ATOM 24 C LIG 1 -3.340 -0.532 -1.694 0.00 0.00 +0.156 C BRANCH 24 25 ATOM 25 C LIG 1 -3.481 -0.846 -3.178 0.00 0.00 -0.023 A ATOM 26 C LIG 1 -3.997 0.130 -4.048 0.00 0.00 +0.005 A ATOM 27 C LIG 1 -4.141 -0.134 -5.411 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -3.783 -1.380 -5.922 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -3.290 -2.365 -5.070 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -3.146 -2.104 -3.706 0.00 0.00 +0.005 A ENDBRANCH 24 25 BRANCH 24 31 ATOM 31 N LIG 1 -4.521 -1.077 -0.971 0.00 0.00 -0.303 NA ATOM 32 H LIG 1 -4.358 -2.085 -0.882 0.00 0.00 +0.123 HD BRANCH 31 33 ATOM 33 C LIG 1 -4.686 -0.523 0.378 0.00 0.00 +0.086 C BRANCH 33 34 ATOM 34 C LIG 1 -5.313 0.879 0.371 0.00 0.00 +0.050 C BRANCH 34 35 ATOM 35 C LIG 1 -5.547 1.391 1.773 0.00 0.00 -0.046 A ATOM 36 C LIG 1 -4.521 2.044 2.471 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -4.733 2.503 3.773 0.00 0.00 +0.019 A ATOM 38 C LIG 1 -5.972 2.311 4.393 0.00 0.00 +0.052 A ATOM 39 C LIG 1 -6.996 1.655 3.704 0.00 0.00 +0.019 A ATOM 40 C LIG 1 -6.784 1.196 2.402 0.00 0.00 +0.005 A BRANCH 38 41 ATOM 41 C LIG 1 -6.189 2.784 5.728 0.00 0.00 +0.099 C ATOM 42 N LIG 1 -6.365 3.170 6.809 0.00 0.00 -0.191 NA ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 24 31 ENDBRANCH 22 24 ENDBRANCH 5 22 TORSDOF 13