REMARK Name = BDB050869 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.956 -0.405 1.231 0.00 0.00 +0.179 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.197 0.670 0.767 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.082 1.028 1.713 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.240 -0.197 0.287 0.00 0.00 +0.235 C ATOM 5 O LIG 1 0.322 -0.800 -0.779 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.615 0.626 0.361 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 2.819 1.054 -1.108 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 3.748 0.118 -1.917 0.00 0.00 -0.009 C ATOM 9 C LIG 1 3.120 -1.258 -2.190 0.00 0.00 +0.003 C ATOM 10 C LIG 1 4.032 -2.144 -3.035 0.00 0.00 +0.000 C ATOM 11 C LIG 1 4.426 -1.465 -4.343 0.00 0.00 +0.000 C ATOM 12 C LIG 1 5.040 -0.092 -4.099 0.00 0.00 +0.000 C ATOM 13 C LIG 1 4.136 0.793 -3.244 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 3.413 1.512 1.379 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 2.829 1.324 2.685 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 3.012 0.405 2.984 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 4.931 1.229 1.419 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 5.580 1.624 0.211 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 5.553 2.591 0.137 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 5.680 1.815 2.635 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 6.144 3.591 4.342 0.00 0.00 +0.007 C ATOM 22 C LIG 1 5.384 3.275 3.047 0.00 0.00 -0.015 C ATOM 23 C LIG 1 5.747 4.304 1.976 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 -2.164 -0.449 0.407 0.00 0.00 -0.302 N ATOM 25 H LIG 1 -2.045 -0.500 -0.603 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -3.414 -0.425 0.959 0.00 0.00 +0.219 C ATOM 27 O LIG 1 -3.635 -0.400 2.161 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 -4.528 -0.443 -0.009 0.00 0.00 +0.109 C ATOM 29 C LIG 1 -5.540 -1.557 0.079 0.00 0.00 +0.151 C ATOM 30 C LIG 1 -4.597 -1.504 -1.096 0.00 0.00 +0.057 C BRANCH 30 31 ATOM 31 C LIG 1 -4.982 -1.126 -2.506 0.00 0.00 -0.042 A ATOM 32 C LIG 1 -4.555 0.075 -3.101 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -4.875 0.391 -4.425 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -5.617 -0.501 -5.195 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.051 -1.698 -4.633 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.731 -2.006 -3.308 0.00 0.00 +0.004 A ENDBRANCH 30 31 BRANCH 29 37 ATOM 37 S LIG 1 -7.254 -1.047 -0.189 0.00 0.00 -0.025 S ATOM 38 O LIG 1 -7.867 -2.141 -0.918 0.00 0.00 -0.174 OA ATOM 39 O LIG 1 -7.271 0.310 -0.698 0.00 0.00 -0.174 OA BRANCH 37 40 ATOM 40 C LIG 1 -7.973 -1.038 1.460 0.00 0.00 +0.125 C ATOM 41 C LIG 1 -7.295 -0.022 2.370 0.00 0.00 +0.031 C ATOM 42 C LIG 1 -9.472 -0.760 1.377 0.00 0.00 +0.031 C ENDBRANCH 37 40 ENDBRANCH 29 37 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 43 ATOM 43 C LIG 1 -0.760 -1.705 2.037 0.00 0.00 +0.154 C BRANCH 43 44 ATOM 44 N LIG 1 0.549 -1.833 2.643 0.00 0.00 -0.335 N ATOM 45 C LIG 1 1.026 -1.111 3.699 0.00 0.00 +0.199 A ATOM 46 N LIG 1 2.311 -1.331 3.884 0.00 0.00 -0.244 NA ATOM 47 C LIG 1 2.636 -2.332 3.004 0.00 0.00 +0.130 A ATOM 48 C LIG 1 1.556 -2.652 2.216 0.00 0.00 +0.107 A ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 17