REMARK Name = BDB019420 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.865 -1.429 -1.372 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.598 -1.846 -1.019 0.00 0.00 -0.286 N ATOM 3 C LIG 1 0.149 -1.532 0.200 0.00 0.00 +0.164 C ATOM 4 C LIG 1 1.275 -2.562 0.207 0.00 0.00 +0.065 C ATOM 5 C LIG 1 1.591 -2.734 -1.280 0.00 0.00 +0.134 C ATOM 6 C LIG 1 0.217 -2.614 -1.945 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -2.340 -1.735 -2.470 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 0.748 -0.109 0.157 0.00 0.00 +0.234 C ATOM 9 N LIG 1 1.179 0.350 1.383 0.00 0.00 -0.310 N ATOM 10 H LIG 1 1.192 -0.273 2.179 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 0.860 0.535 -0.882 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 1.873 1.611 1.519 0.00 0.00 +0.139 C BRANCH 12 13 ATOM 13 C LIG 1 3.362 1.387 1.567 0.00 0.00 -0.030 A ATOM 14 C LIG 1 4.092 1.238 0.381 0.00 0.00 +0.006 A ATOM 15 C LIG 1 5.469 0.999 0.418 0.00 0.00 +0.009 A ATOM 16 C LIG 1 6.149 0.901 1.641 0.00 0.00 -0.010 A ATOM 17 C LIG 1 5.412 1.040 2.825 0.00 0.00 +0.009 A ATOM 18 C LIG 1 4.033 1.278 2.790 0.00 0.00 +0.006 A BRANCH 16 19 ATOM 19 C LIG 1 7.592 0.639 1.657 0.00 0.00 +0.039 A ATOM 20 S LIG 1 8.648 1.450 2.749 0.00 0.00 -0.075 S ATOM 21 C LIG 1 9.979 0.610 2.075 0.00 0.00 +0.156 A ATOM 22 N LIG 1 9.707 -0.226 1.099 0.00 0.00 -0.255 NA ATOM 23 C LIG 1 8.345 -0.206 0.859 0.00 0.00 +0.127 A ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 24 ATOM 24 O LIG 1 2.203 -3.994 -1.495 0.00 0.00 -0.390 OA ATOM 25 H LIG 1 2.362 -4.082 -2.452 0.00 0.00 +0.210 HD ENDBRANCH 5 24 BRANCH 1 26 ATOM 26 C LIG 1 -2.696 -0.655 -0.309 0.00 0.00 +0.165 C BRANCH 26 27 ATOM 27 N LIG 1 -3.563 0.403 -0.839 0.00 0.00 -0.281 N ATOM 28 C LIG 1 -3.822 1.583 -0.160 0.00 0.00 +0.248 C ATOM 29 O LIG 1 -3.402 1.935 0.926 0.00 0.00 -0.270 OA ATOM 30 C LIG 1 -4.735 2.365 -1.000 0.00 0.00 +0.042 A ATOM 31 C LIG 1 -4.968 1.649 -2.172 0.00 0.00 -0.018 A ATOM 32 C LIG 1 -5.806 2.160 -3.147 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -6.408 3.402 -2.914 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -6.164 4.114 -1.724 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -5.314 3.594 -0.747 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -4.186 0.375 -2.159 0.00 0.00 +0.144 C ENDBRANCH 26 27 BRANCH 26 38 ATOM 37 C LIG 1 -3.849 -1.075 1.945 0.00 0.00 +0.009 C ATOM 38 C LIG 1 -3.437 -1.680 0.600 0.00 0.00 +0.012 C ATOM 39 C LIG 1 -4.655 -2.326 -0.065 0.00 0.00 +0.009 C ENDBRANCH 26 38 ENDBRANCH 1 26 TORSDOF 8