REMARK Name = BDB019371 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.016 2.378 2.870 0.00 0.00 +0.164 C ATOM 2 N LIG 1 1.302 2.057 2.289 0.00 0.00 -0.286 N ATOM 3 C LIG 1 1.452 0.970 1.452 0.00 0.00 +0.237 C ATOM 4 O LIG 1 0.498 0.199 1.296 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 2.360 2.789 2.974 0.00 0.00 +0.140 C ATOM 6 C LIG 1 1.749 3.105 4.337 0.00 0.00 +0.134 C ATOM 7 C LIG 1 0.285 3.365 4.008 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 -1.502 2.048 0.957 0.00 0.00 -0.310 N ATOM 9 H LIG 1 -1.044 1.134 0.936 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -0.931 2.989 1.787 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -1.094 4.197 1.642 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 -2.178 2.446 -0.253 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 -4.205 -0.967 -1.964 0.00 0.00 -0.010 A ATOM 14 C LIG 1 -2.893 -0.659 -2.339 0.00 0.00 +0.009 A ATOM 15 C LIG 1 -2.240 0.448 -1.790 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -2.894 1.274 -0.867 0.00 0.00 -0.030 A ATOM 17 C LIG 1 -4.204 0.958 -0.483 0.00 0.00 +0.006 A ATOM 18 C LIG 1 -4.854 -0.152 -1.029 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 -4.965 -3.739 -0.515 0.00 0.00 +0.067 C ATOM 20 C LIG 1 -5.235 -3.334 -1.920 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -4.883 -2.133 -2.519 0.00 0.00 +0.042 A ATOM 22 S LIG 1 -5.387 -2.136 -4.161 0.00 0.00 -0.075 S ATOM 23 C LIG 1 -6.024 -3.709 -3.946 0.00 0.00 +0.156 A ATOM 24 N LIG 1 -5.893 -4.233 -2.749 0.00 0.00 -0.252 NA ENDBRANCH 13 21 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 25 ATOM 25 O LIG 1 1.870 1.981 5.210 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 1.491 1.204 4.763 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 2.826 0.722 0.760 0.00 0.00 +0.165 C BRANCH 27 28 ATOM 28 N LIG 1 2.771 -0.528 -0.015 0.00 0.00 -0.281 N ATOM 29 C LIG 1 2.024 -0.731 -1.170 0.00 0.00 +0.249 C ATOM 30 O LIG 1 1.391 0.092 -1.800 0.00 0.00 -0.270 OA ATOM 31 C LIG 1 2.103 -2.166 -1.492 0.00 0.00 +0.056 A ATOM 32 C LIG 1 2.810 -2.785 -0.457 0.00 0.00 -0.017 A ATOM 33 C LIG 1 3.039 -4.151 -0.465 0.00 0.00 +0.006 A ATOM 34 C LIG 1 2.551 -4.895 -1.542 0.00 0.00 +0.001 A ATOM 35 C LIG 1 1.849 -4.270 -2.586 0.00 0.00 +0.016 A ATOM 36 C LIG 1 1.618 -2.890 -2.568 0.00 0.00 +0.030 A ATOM 37 BR LIG 1 0.685 -2.113 -4.013 0.00 0.00 -0.050 Br ATOM 38 C LIG 1 3.211 -1.780 0.568 0.00 0.00 +0.144 C ENDBRANCH 27 28 BRANCH 27 39 ATOM 39 C LIG 1 3.440 1.933 0.005 0.00 0.00 +0.012 C ATOM 40 C LIG 1 4.758 1.566 -0.687 0.00 0.00 +0.009 C ATOM 41 C LIG 1 2.515 2.660 -0.972 0.00 0.00 +0.009 C ENDBRANCH 27 39 ENDBRANCH 3 27 TORSDOF 8