REMARK Name = BDB020399 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.574 -0.001 1.875 0.00 0.00 +0.233 C ATOM 2 N LIG 1 -0.796 0.258 1.893 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.513 1.210 1.008 0.00 0.00 +0.179 C ATOM 4 C LIG 1 -3.039 0.960 0.990 0.00 0.00 +0.141 C ATOM 5 N LIG 1 -3.331 -0.474 0.889 0.00 0.00 -0.282 N ATOM 6 C LIG 1 -2.680 -1.344 1.884 0.00 0.00 +0.128 C ATOM 7 C LIG 1 -1.660 -0.572 2.741 0.00 0.00 +0.127 C ATOM 8 O LIG 1 1.047 -0.892 2.585 0.00 0.00 -0.274 OA ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -4.070 -0.975 -0.141 0.00 0.00 +0.282 C ATOM 10 O LIG 1 -4.314 -2.309 -0.068 0.00 0.00 -0.455 OA ATOM 11 C LIG 1 -5.238 -2.594 -1.115 0.00 0.00 +0.231 C ATOM 12 C LIG 1 -5.221 -1.328 -1.972 0.00 0.00 +0.152 C ATOM 13 C LIG 1 -4.416 -1.506 -3.257 0.00 0.00 +0.037 C ATOM 14 N LIG 1 -4.550 -0.311 -1.143 0.00 0.00 -0.230 NA BRANCH 11 15 ATOM 15 C LIG 1 -6.582 -2.945 -0.502 0.00 0.00 -0.004 A ATOM 16 C LIG 1 -7.327 -2.004 0.230 0.00 0.00 +0.026 A ATOM 17 C LIG 1 -8.559 -2.350 0.798 0.00 0.00 +0.052 A ATOM 18 C LIG 1 -9.057 -3.646 0.638 0.00 0.00 +0.019 A ATOM 19 C LIG 1 -8.326 -4.591 -0.081 0.00 0.00 +0.002 A ATOM 20 C LIG 1 -7.096 -4.244 -0.644 0.00 0.00 +0.007 A BRANCH 17 21 ATOM 21 C LIG 1 -9.306 -1.379 1.542 0.00 0.00 +0.099 C ATOM 22 N LIG 1 -9.915 -0.594 2.144 0.00 0.00 -0.191 NA ENDBRANCH 17 21 ENDBRANCH 11 15 ENDBRANCH 5 9 BRANCH 3 23 ATOM 23 C LIG 1 -1.307 2.674 1.439 0.00 0.00 +0.235 C ATOM 24 N LIG 1 -1.582 3.599 0.454 0.00 0.00 -0.309 N ATOM 25 H LIG 1 -1.993 3.312 -0.427 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 -0.929 3.000 2.560 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 -1.491 5.017 0.720 0.00 0.00 +0.146 C BRANCH 27 28 ATOM 28 C LIG 1 -1.501 5.734 -0.590 0.00 0.00 +0.007 A ATOM 29 S LIG 1 -2.986 6.212 -1.301 0.00 0.00 -0.100 S ATOM 30 C LIG 1 -2.191 6.891 -2.655 0.00 0.00 +0.045 A ATOM 31 C LIG 1 -0.824 6.752 -2.575 0.00 0.00 +0.008 A ATOM 32 C LIG 1 -0.424 6.086 -1.381 0.00 0.00 +0.013 A ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 3 23 BRANCH 1 33 ATOM 33 C LIG 1 1.465 0.819 0.890 0.00 0.00 +0.141 C BRANCH 33 34 ATOM 34 N LIG 1 1.425 0.170 -0.437 0.00 0.00 -0.303 NA ATOM 35 H LIG 1 0.495 -0.196 -0.633 0.00 0.00 +0.123 HD BRANCH 34 37 ATOM 36 C LIG 1 2.075 0.046 -2.761 0.00 0.00 +0.023 C ATOM 37 C LIG 1 1.912 0.977 -1.557 0.00 0.00 +0.048 C ATOM 38 C LIG 1 0.965 2.122 -1.922 0.00 0.00 +0.023 C ENDBRANCH 34 37 ENDBRANCH 33 34 BRANCH 33 39 ATOM 39 C LIG 1 2.890 1.048 1.450 0.00 0.00 +0.028 C BRANCH 39 40 ATOM 40 C LIG 1 3.826 -0.141 1.720 0.00 0.00 +0.003 C BRANCH 40 41 ATOM 41 C LIG 1 4.102 -1.056 0.527 0.00 0.00 +0.015 C BRANCH 41 42 ATOM 42 C LIG 1 5.169 -2.123 0.828 0.00 0.00 +0.084 C BRANCH 42 43 ATOM 43 N LIG 1 6.506 -1.592 1.150 0.00 0.00 -0.302 NA ATOM 44 C LIG 1 7.066 -0.793 0.047 0.00 0.00 +0.084 C ATOM 45 C LIG 1 8.585 -0.659 0.139 0.00 0.00 +0.015 C ATOM 46 C LIG 1 9.268 -2.022 0.043 0.00 0.00 +0.002 C ATOM 47 C LIG 1 8.380 -3.152 0.560 0.00 0.00 +0.015 C ATOM 48 C LIG 1 7.408 -2.653 1.626 0.00 0.00 +0.084 C ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 33 39 ENDBRANCH 1 33 TORSDOF 14