REMARK Name = BDB020312 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.724 0.295 0.331 0.00 0.00 +0.179 C ATOM 2 N LIG 1 -0.691 0.419 -0.715 0.00 0.00 -0.286 N ATOM 3 C LIG 1 0.623 0.157 -0.326 0.00 0.00 +0.233 C ATOM 4 O LIG 1 0.893 -0.088 0.855 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -1.170 0.339 -2.103 0.00 0.00 +0.127 C ATOM 6 C LIG 1 -2.388 1.235 -2.359 0.00 0.00 +0.130 C ATOM 7 N LIG 1 -3.421 1.094 -1.339 0.00 0.00 -0.263 N ATOM 8 C LIG 1 -4.751 1.237 -1.706 0.00 0.00 +0.408 C ATOM 9 O LIG 1 -5.120 1.354 -2.871 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 -2.966 1.161 0.051 0.00 0.00 +0.143 C ENDROOT BRANCH 1 12 ATOM 11 O LIG 1 -2.320 -1.985 -0.345 0.00 0.00 -0.274 OA ATOM 12 C LIG 1 -2.181 -1.164 0.558 0.00 0.00 +0.235 C ATOM 13 N LIG 1 -2.501 -1.452 1.870 0.00 0.00 -0.309 N ATOM 14 H LIG 1 -2.064 -0.898 2.596 0.00 0.00 +0.149 HD BRANCH 13 15 ATOM 15 C LIG 1 -2.909 -2.791 2.228 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 -3.335 -2.781 3.660 0.00 0.00 +0.007 A ATOM 17 S LIG 1 -4.963 -2.434 4.075 0.00 0.00 -0.100 S ATOM 18 C LIG 1 -4.638 -2.594 5.746 0.00 0.00 +0.045 A ATOM 19 C LIG 1 -3.319 -2.906 5.989 0.00 0.00 +0.008 A ATOM 20 C LIG 1 -2.566 -3.014 4.785 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 1 12 BRANCH 3 21 ATOM 21 C LIG 1 1.741 0.235 -1.399 0.00 0.00 +0.141 C BRANCH 21 22 ATOM 22 N LIG 1 1.743 -0.959 -2.285 0.00 0.00 -0.303 NA ATOM 23 H LIG 1 2.435 -0.795 -3.015 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 2.034 -2.248 -1.623 0.00 0.00 +0.054 C ATOM 25 C LIG 1 2.895 -3.141 -2.548 0.00 0.00 +0.019 C ATOM 26 C LIG 1 2.045 -4.012 -3.463 0.00 0.00 +0.002 C ATOM 27 C LIG 1 1.175 -4.981 -2.658 0.00 0.00 +0.000 C ATOM 28 C LIG 1 0.832 -4.465 -1.260 0.00 0.00 +0.002 C ATOM 29 C LIG 1 0.714 -2.945 -1.239 0.00 0.00 +0.019 C ENDBRANCH 22 24 ENDBRANCH 21 22 BRANCH 21 30 ATOM 30 C LIG 1 3.134 0.504 -0.786 0.00 0.00 +0.028 C BRANCH 30 31 ATOM 31 C LIG 1 3.250 1.922 -0.207 0.00 0.00 +0.003 C BRANCH 31 32 ATOM 32 C LIG 1 4.640 2.164 0.389 0.00 0.00 +0.017 C BRANCH 32 33 ATOM 33 C LIG 1 4.747 3.567 0.982 0.00 0.00 +0.109 C BRANCH 33 34 ATOM 34 N LIG 1 6.086 3.863 1.494 0.00 0.00 -0.181 NA ATOM 35 S LIG 1 6.600 3.284 2.996 0.00 0.00 +0.032 S ATOM 36 O LIG 1 6.581 1.840 2.969 0.00 0.00 -0.158 OA ATOM 37 O LIG 1 5.959 4.055 4.034 0.00 0.00 -0.158 OA ATOM 38 C LIG 1 8.274 3.834 2.745 0.00 0.00 +0.186 C ATOM 39 C LIG 1 8.476 3.660 1.244 0.00 0.00 +0.041 C ATOM 40 C LIG 1 7.189 4.136 0.560 0.00 0.00 +0.110 C ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 21 30 ENDBRANCH 3 21 BRANCH 8 41 ATOM 41 O LIG 1 -5.603 1.254 -0.606 0.00 0.00 -0.410 OA BRANCH 41 42 ATOM 42 C LIG 1 -6.957 1.260 -0.954 0.00 0.00 +0.151 A ATOM 43 C LIG 1 -7.662 0.060 -1.079 0.00 0.00 +0.083 A ATOM 44 CL LIG 1 -6.894 -1.466 -0.838 0.00 0.00 -0.080 Cl ATOM 45 C LIG 1 -9.022 0.093 -1.389 0.00 0.00 +0.024 A ATOM 46 C LIG 1 -9.670 1.321 -1.560 0.00 0.00 +0.002 A ATOM 47 C LIG 1 -8.960 2.517 -1.414 0.00 0.00 +0.004 A ATOM 48 C LIG 1 -7.600 2.491 -1.103 0.00 0.00 +0.048 A ENDBRANCH 41 42 ENDBRANCH 8 41 TORSDOF 13