REMARK Name = BDB060167 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.898 -0.511 -0.578 0.00 0.00 -0.314 N ATOM 2 C LIG 1 -0.355 -0.465 -1.270 0.00 0.00 +0.036 A ATOM 3 C LIG 1 -0.547 -0.435 -2.647 0.00 0.00 +0.023 A ATOM 4 C LIG 1 -1.843 -0.436 -3.159 0.00 0.00 +0.004 A ATOM 5 C LIG 1 -2.940 -0.469 -2.294 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -2.772 -0.479 -0.903 0.00 0.00 +0.057 A ATOM 7 C LIG 1 -1.471 -0.506 -0.407 0.00 0.00 -0.002 A ATOM 8 C LIG 1 -0.973 -0.625 0.991 0.00 0.00 +0.058 C ATOM 9 C LIG 1 0.480 -0.183 0.809 0.00 0.00 +0.111 C ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 1.994 0.330 -1.161 0.00 0.00 +0.192 C BRANCH 10 11 ATOM 11 C LIG 1 2.689 -0.327 -2.356 0.00 0.00 -0.015 A ATOM 12 C LIG 1 2.766 -1.721 -2.512 0.00 0.00 +0.051 A ATOM 13 C LIG 1 3.449 -2.291 -3.590 0.00 0.00 +0.120 A ATOM 14 C LIG 1 4.073 -1.464 -4.522 0.00 0.00 +0.045 A ATOM 15 C LIG 1 4.017 -0.078 -4.377 0.00 0.00 +0.004 A ATOM 16 C LIG 1 3.334 0.487 -3.302 0.00 0.00 +0.006 A BRANCH 13 17 ATOM 17 O LIG 1 3.440 -3.658 -3.607 0.00 0.00 -0.495 OA ATOM 18 C LIG 1 4.067 -4.297 -4.709 0.00 0.00 +0.277 C ENDBRANCH 13 17 ENDBRANCH 10 11 BRANCH 10 21 ATOM 19 N LIG 1 3.603 -0.450 0.589 0.00 0.00 -0.184 N ATOM 20 H LIG 1 3.241 -1.381 0.396 0.00 0.00 +0.177 HD ATOM 21 C LIG 1 3.100 0.658 -0.119 0.00 0.00 +0.257 C ATOM 22 O LIG 1 3.553 1.788 0.013 0.00 0.00 -0.272 OA BRANCH 19 23 ATOM 23 S LIG 1 4.738 -0.372 1.796 0.00 0.00 +0.078 S ATOM 24 O LIG 1 5.097 -1.751 2.074 0.00 0.00 -0.150 OA ATOM 25 O LIG 1 4.170 0.481 2.816 0.00 0.00 -0.150 OA BRANCH 23 27 ATOM 26 C LIG 1 6.937 1.315 1.694 0.00 0.00 +0.147 A ATOM 27 C LIG 1 6.151 0.374 1.018 0.00 0.00 +0.150 A ATOM 28 C LIG 1 6.449 0.010 -0.303 0.00 0.00 +0.032 A ATOM 29 C LIG 1 7.516 0.609 -0.968 0.00 0.00 +0.002 A ATOM 30 C LIG 1 8.290 1.562 -0.314 0.00 0.00 +0.004 A ATOM 31 C LIG 1 8.008 1.906 1.011 0.00 0.00 +0.047 A BRANCH 26 32 ATOM 32 O LIG 1 6.669 1.546 3.010 0.00 0.00 -0.490 OA BRANCH 32 34 ATOM 33 C LIG 1 6.485 2.935 4.931 0.00 0.00 +0.048 C ATOM 34 C LIG 1 7.154 2.757 3.582 0.00 0.00 +0.226 C ENDBRANCH 32 34 ENDBRANCH 26 32 ENDBRANCH 23 27 ENDBRANCH 19 23 ENDBRANCH 10 21 ENDBRANCH 1 10 BRANCH 6 35 ATOM 35 N LIG 1 -3.977 -0.581 -0.116 0.00 0.00 -0.192 N BRANCH 35 36 ATOM 36 S LIG 1 -4.187 0.515 1.168 0.00 0.00 +0.076 S ATOM 37 O LIG 1 -3.598 1.794 0.842 0.00 0.00 -0.150 OA ATOM 38 O LIG 1 -3.811 -0.195 2.369 0.00 0.00 -0.150 OA BRANCH 36 39 ATOM 39 C LIG 1 -5.979 0.772 1.213 0.00 0.00 +0.115 A ATOM 40 C LIG 1 -6.667 1.117 0.022 0.00 0.00 -0.023 A ATOM 41 C LIG 1 -6.009 1.377 -1.304 0.00 0.00 +0.046 C ATOM 42 C LIG 1 -8.074 1.198 0.043 0.00 0.00 +0.008 A ATOM 43 C LIG 1 -8.798 1.002 1.219 0.00 0.00 -0.050 A ATOM 44 C LIG 1 -10.298 1.079 1.220 0.00 0.00 +0.044 C ATOM 45 C LIG 1 -8.105 0.706 2.396 0.00 0.00 +0.008 A ATOM 46 C LIG 1 -6.699 0.616 2.423 0.00 0.00 -0.023 A ATOM 47 C LIG 1 -6.073 0.366 3.774 0.00 0.00 +0.046 C ENDBRANCH 36 39 ENDBRANCH 35 36 BRANCH 35 48 ATOM 48 C LIG 1 -4.564 -1.934 0.014 0.00 0.00 +0.251 C BRANCH 48 49 ATOM 49 C LIG 1 -4.101 -2.795 1.170 0.00 0.00 +0.324 C ATOM 50 O LIG 1 -3.040 -3.404 1.191 0.00 0.00 -0.249 OA BRANCH 49 51 ATOM 51 O LIG 1 -4.982 -2.876 2.197 0.00 0.00 -0.479 OA ATOM 52 H LIG 1 -5.750 -2.280 2.132 0.00 0.00 +0.295 HD ENDBRANCH 49 51 ENDBRANCH 48 49 ENDBRANCH 35 48 ENDBRANCH 6 35 TORSDOF 14