REMARK Name = BDB020318 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.751 0.924 -1.177 0.00 0.00 +0.179 C ATOM 2 N LIG 1 1.844 -0.035 -0.855 0.00 0.00 -0.286 N ATOM 3 C LIG 1 2.967 0.512 -0.240 0.00 0.00 +0.233 C ATOM 4 O LIG 1 3.127 1.736 -0.166 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 1.455 -1.457 -0.736 0.00 0.00 +0.127 C ATOM 6 C LIG 1 0.520 -1.912 -1.869 0.00 0.00 +0.130 C ATOM 7 N LIG 1 -0.585 -0.975 -2.032 0.00 0.00 -0.263 N ATOM 8 C LIG 1 -1.839 -1.177 -1.469 0.00 0.00 +0.408 C ATOM 9 O LIG 1 -2.699 -0.302 -1.427 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 -0.162 0.397 -2.303 0.00 0.00 +0.143 C ENDROOT BRANCH 1 13 ATOM 11 N LIG 1 -0.920 2.337 -0.043 0.00 0.00 -0.310 N ATOM 12 H LIG 1 -0.813 2.973 -0.821 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 -0.086 1.249 0.086 0.00 0.00 +0.235 C ATOM 14 O LIG 1 -0.046 0.570 1.113 0.00 0.00 -0.274 OA BRANCH 11 15 ATOM 15 C LIG 1 -1.787 2.747 1.038 0.00 0.00 +0.139 C BRANCH 15 20 ATOM 16 C LIG 1 -4.011 5.766 0.288 0.00 0.00 +0.125 A ATOM 17 C LIG 1 -5.031 5.171 -0.478 0.00 0.00 +0.008 A ATOM 18 C LIG 1 -4.970 3.792 -0.747 0.00 0.00 +0.009 A ATOM 19 C LIG 1 -3.926 3.012 -0.254 0.00 0.00 +0.006 A ATOM 20 C LIG 1 -2.915 3.595 0.518 0.00 0.00 -0.027 A ATOM 21 C LIG 1 -2.962 4.974 0.777 0.00 0.00 +0.051 A BRANCH 16 23 ATOM 22 C LIG 1 -3.168 7.735 1.345 0.00 0.00 +0.277 C ATOM 23 O LIG 1 -4.123 7.117 0.493 0.00 0.00 -0.495 OA ENDBRANCH 16 23 BRANCH 17 24 ATOM 24 C LIG 1 -6.190 5.965 -1.030 0.00 0.00 +0.117 C BRANCH 24 25 ATOM 25 N LIG 1 -6.074 6.149 -2.476 0.00 0.00 -0.326 NA ATOM 26 H LIG 1 -6.829 6.758 -2.787 0.00 0.00 +0.119 HD ATOM 27 H LIG 1 -5.207 6.654 -2.661 0.00 0.00 +0.119 HD ENDBRANCH 24 25 ENDBRANCH 17 24 ENDBRANCH 15 20 ENDBRANCH 11 15 ENDBRANCH 1 13 BRANCH 3 28 ATOM 28 C LIG 1 4.047 -0.449 0.329 0.00 0.00 +0.138 C BRANCH 28 29 ATOM 29 N LIG 1 4.848 0.272 1.342 0.00 0.00 -0.320 NA ATOM 30 H LIG 1 4.205 0.609 2.064 0.00 0.00 +0.119 HD ATOM 31 H LIG 1 5.174 1.138 0.901 0.00 0.00 +0.119 HD ENDBRANCH 28 29 BRANCH 28 32 ATOM 32 C LIG 1 4.936 -0.970 -0.813 0.00 0.00 +0.028 C BRANCH 32 33 ATOM 33 C LIG 1 5.792 -2.192 -0.449 0.00 0.00 +0.003 C BRANCH 33 34 ATOM 34 C LIG 1 7.052 -1.860 0.353 0.00 0.00 +0.017 C BRANCH 34 35 ATOM 35 C LIG 1 7.886 -3.113 0.619 0.00 0.00 +0.105 C BRANCH 35 36 ATOM 36 N LIG 1 9.103 -2.729 1.340 0.00 0.00 -0.195 NA ATOM 37 H LIG 1 9.000 -2.114 2.148 0.00 0.00 +0.148 HD BRANCH 36 38 ATOM 38 S LIG 1 10.355 -3.831 1.484 0.00 0.00 +0.027 S ATOM 39 O LIG 1 11.381 -3.175 2.264 0.00 0.00 -0.158 OA ATOM 40 O LIG 1 10.625 -4.387 0.179 0.00 0.00 -0.158 OA ATOM 41 C LIG 1 9.630 -5.102 2.500 0.00 0.00 +0.214 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 28 32 ENDBRANCH 3 28 BRANCH 8 42 ATOM 42 O LIG 1 -1.989 -2.456 -0.948 0.00 0.00 -0.410 OA BRANCH 42 43 ATOM 43 C LIG 1 -3.248 -2.657 -0.373 0.00 0.00 +0.152 A ATOM 44 C LIG 1 -4.291 -3.226 -1.117 0.00 0.00 +0.091 A ATOM 45 CL LIG 1 -3.989 -3.666 -2.772 0.00 0.00 -0.079 Cl ATOM 46 C LIG 1 -5.556 -3.446 -0.515 0.00 0.00 +0.004 A ATOM 47 C LIG 1 -5.721 -3.091 0.850 0.00 0.00 -0.016 A ATOM 48 C LIG 1 -6.958 -3.296 1.482 0.00 0.00 +0.008 A ATOM 49 C LIG 1 -8.038 -3.844 0.792 0.00 0.00 +0.001 A ATOM 50 C LIG 1 -7.896 -4.196 -0.544 0.00 0.00 +0.001 A ATOM 51 C LIG 1 -4.649 -2.537 1.571 0.00 0.00 +0.012 A ATOM 52 C LIG 1 -6.672 -4.000 -1.189 0.00 0.00 +0.010 A ATOM 53 C LIG 1 -3.412 -2.325 0.968 0.00 0.00 +0.048 A ENDBRANCH 42 43 ENDBRANCH 8 42 TORSDOF 16