REMARK Name = BDB001594 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.174 -0.882 1.861 0.00 0.00 +0.164 C ATOM 2 C LIG 1 1.446 -0.130 1.427 0.00 0.00 +0.035 C ATOM 3 C LIG 1 1.481 0.217 -0.074 0.00 0.00 +0.009 C ATOM 4 C LIG 1 0.223 0.875 -0.637 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -0.461 1.777 0.376 0.00 0.00 +0.077 C ATOM 6 C LIG 1 -1.357 2.826 -0.284 0.00 0.00 +0.025 C ATOM 7 C LIG 1 -2.322 3.190 0.838 0.00 0.00 +0.034 C ATOM 8 C LIG 1 -2.585 1.851 1.534 0.00 0.00 +0.162 C ATOM 9 N LIG 1 -1.375 1.052 1.257 0.00 0.00 -0.285 N ATOM 10 C LIG 1 -1.108 -0.037 2.059 0.00 0.00 +0.237 C ATOM 11 O LIG 1 -1.972 -0.441 2.846 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 0.359 -3.292 1.315 0.00 0.00 +0.230 C ATOM 13 N LIG 1 -0.145 -2.039 1.024 0.00 0.00 -0.302 N ATOM 14 H LIG 1 -0.980 -1.999 0.454 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 1.146 -3.494 2.236 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 -0.125 -4.426 0.390 0.00 0.00 +0.137 C BRANCH 16 17 ATOM 17 N LIG 1 -1.573 -4.638 0.551 0.00 0.00 -0.320 NA ATOM 18 H LIG 1 -2.112 -3.813 0.295 0.00 0.00 +0.119 HD ATOM 19 H LIG 1 -1.775 -4.818 1.537 0.00 0.00 +0.119 HD ENDBRANCH 16 17 BRANCH 16 21 ATOM 20 C LIG 1 0.054 -5.343 -1.977 0.00 0.00 +0.006 C ATOM 21 C LIG 1 0.256 -4.140 -1.068 0.00 0.00 +0.024 C ENDBRANCH 16 21 ENDBRANCH 12 16 ENDBRANCH 1 13 BRANCH 8 22 ATOM 22 C LIG 1 -3.889 1.233 0.989 0.00 0.00 +0.234 C ATOM 23 N LIG 1 -3.725 0.392 -0.092 0.00 0.00 -0.303 N ATOM 24 H LIG 1 -2.799 0.335 -0.480 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 -4.991 1.597 1.397 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 -4.846 0.018 -0.934 0.00 0.00 +0.134 C BRANCH 26 27 ATOM 27 C LIG 1 -5.029 1.067 -2.031 0.00 0.00 -0.023 A ATOM 28 C LIG 1 -5.915 2.137 -1.811 0.00 0.00 +0.006 A ATOM 29 C LIG 1 -6.085 3.141 -2.766 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -5.365 3.097 -3.957 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -4.474 2.053 -4.190 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -4.302 1.048 -3.233 0.00 0.00 +0.006 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 -4.735 -1.417 -1.442 0.00 0.00 -0.023 A ATOM 34 C LIG 1 -3.518 -2.000 -1.836 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -3.479 -3.309 -2.323 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -4.648 -4.059 -2.415 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -5.862 -3.499 -2.033 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -5.907 -2.187 -1.557 0.00 0.00 +0.006 A ENDBRANCH 26 33 ENDBRANCH 23 26 ENDBRANCH 8 22 BRANCH 2 39 ATOM 39 C LIG 1 2.720 -0.913 1.819 0.00 0.00 +0.109 C BRANCH 39 40 ATOM 40 N LIG 1 3.911 -0.059 1.788 0.00 0.00 -0.326 N ATOM 41 H LIG 1 4.069 0.468 2.632 0.00 0.00 +0.148 HD BRANCH 40 42 ATOM 42 C LIG 1 4.949 -0.112 0.903 0.00 0.00 +0.131 C ATOM 43 S LIG 1 5.085 -1.127 -0.414 0.00 0.00 -0.019 S BRANCH 42 44 ATOM 44 N LIG 1 5.954 0.780 1.110 0.00 0.00 -0.322 N ATOM 45 H LIG 1 6.715 0.715 0.442 0.00 0.00 +0.148 HD BRANCH 44 46 ATOM 46 C LIG 1 6.062 1.811 2.123 0.00 0.00 +0.138 C BRANCH 46 47 ATOM 47 C LIG 1 7.263 2.683 1.885 0.00 0.00 -0.030 A ATOM 48 C LIG 1 7.213 3.712 0.933 0.00 0.00 +0.005 A ATOM 49 C LIG 1 8.332 4.511 0.695 0.00 0.00 +0.000 A ATOM 50 C LIG 1 9.512 4.286 1.400 0.00 0.00 +0.000 A ATOM 51 C LIG 1 9.578 3.258 2.338 0.00 0.00 +0.000 A ATOM 52 C LIG 1 8.460 2.457 2.578 0.00 0.00 +0.005 A ENDBRANCH 46 47 ENDBRANCH 44 46 ENDBRANCH 42 44 ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 14