REMARK Name = BDB020254 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.131 0.786 2.553 0.00 0.00 +0.179 C ATOM 2 N LIG 1 0.255 -0.144 1.806 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.125 0.235 0.507 0.00 0.00 +0.233 C ATOM 4 O LIG 1 0.453 1.161 -0.066 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 0.610 -1.564 2.008 0.00 0.00 +0.127 C ATOM 6 C LIG 1 2.018 -1.776 2.617 0.00 0.00 +0.130 C ATOM 7 N LIG 1 2.992 -0.802 2.110 0.00 0.00 -0.263 N ATOM 8 C LIG 1 4.213 -1.141 1.551 0.00 0.00 +0.408 C ATOM 9 O LIG 1 5.005 -0.307 1.121 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 2.599 0.618 2.133 0.00 0.00 +0.143 C ENDROOT BRANCH 1 12 ATOM 11 O LIG 1 -0.148 2.589 3.548 0.00 0.00 -0.274 OA ATOM 12 C LIG 1 0.625 2.241 2.654 0.00 0.00 +0.235 C ATOM 13 N LIG 1 1.020 3.090 1.646 0.00 0.00 -0.309 N ATOM 14 H LIG 1 1.165 2.621 0.748 0.00 0.00 +0.149 HD BRANCH 13 15 ATOM 15 C LIG 1 0.452 4.414 1.567 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 1.202 5.196 0.539 0.00 0.00 +0.007 A ATOM 17 S LIG 1 2.333 6.391 1.023 0.00 0.00 -0.100 S ATOM 18 C LIG 1 2.714 6.780 -0.598 0.00 0.00 +0.045 A ATOM 19 C LIG 1 1.995 6.022 -1.494 0.00 0.00 +0.008 A ATOM 20 C LIG 1 1.122 5.107 -0.838 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 1 12 BRANCH 3 21 ATOM 21 C LIG 1 -1.306 -0.577 -0.134 0.00 0.00 +0.141 C BRANCH 21 22 ATOM 22 N LIG 1 -1.658 -0.055 -1.479 0.00 0.00 -0.303 NA ATOM 23 H LIG 1 -2.030 -0.827 -2.032 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 -2.599 1.075 -1.569 0.00 0.00 +0.054 C ATOM 25 C LIG 1 -2.898 1.303 -3.066 0.00 0.00 +0.019 C ATOM 26 C LIG 1 -3.872 2.459 -3.285 0.00 0.00 +0.002 C ATOM 27 C LIG 1 -3.375 3.745 -2.633 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -3.074 3.536 -1.154 0.00 0.00 +0.002 C ATOM 29 C LIG 1 -2.097 2.381 -0.935 0.00 0.00 +0.019 C ENDBRANCH 22 24 ENDBRANCH 21 22 BRANCH 21 30 ATOM 30 C LIG 1 -2.501 -0.744 0.832 0.00 0.00 +0.031 C BRANCH 30 31 ATOM 31 C LIG 1 -3.614 -1.704 0.351 0.00 0.00 -0.009 C ATOM 32 C LIG 1 -4.817 -1.608 1.308 0.00 0.00 +0.003 C ATOM 33 C LIG 1 -5.938 -2.566 0.918 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -5.437 -4.003 0.821 0.00 0.00 +0.000 C ATOM 35 C LIG 1 -4.250 -4.117 -0.130 0.00 0.00 +0.000 C ATOM 36 C LIG 1 -3.123 -3.158 0.252 0.00 0.00 +0.003 C ENDBRANCH 30 31 ENDBRANCH 21 30 ENDBRANCH 3 21 BRANCH 8 37 ATOM 37 O LIG 1 4.440 -2.511 1.562 0.00 0.00 -0.409 OA BRANCH 37 38 ATOM 38 C LIG 1 5.456 -2.881 0.667 0.00 0.00 +0.159 A ATOM 39 C LIG 1 5.165 -2.946 -0.701 0.00 0.00 +0.116 A ATOM 40 C LIG 1 6.215 -3.334 -1.541 0.00 0.00 +0.022 A ATOM 41 C LIG 1 5.909 -3.374 -2.895 0.00 0.00 +0.122 A ATOM 42 N LIG 1 4.701 -3.075 -3.407 0.00 0.00 -0.243 NA ATOM 43 C LIG 1 3.773 -2.720 -2.511 0.00 0.00 +0.221 A ATOM 44 C LIG 1 7.488 -3.660 -1.024 0.00 0.00 +0.012 A ATOM 45 C LIG 1 7.726 -3.605 0.349 0.00 0.00 +0.004 A ATOM 46 N LIG 1 3.938 -2.655 -1.182 0.00 0.00 -0.232 NA ATOM 47 C LIG 1 6.702 -3.217 1.205 0.00 0.00 +0.048 A ENDBRANCH 37 38 ENDBRANCH 8 37 TORSDOF 10