REMARK Name = BDB058640 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.139 0.953 -0.393 0.00 0.00 +0.136 A ATOM 2 S LIG 1 -1.884 2.108 -0.246 0.00 0.00 -0.061 S ATOM 3 C LIG 1 -0.727 0.836 -0.174 0.00 0.00 +0.042 A ATOM 4 C LIG 1 -1.393 -0.385 -0.255 0.00 0.00 +0.080 A ATOM 5 C LIG 1 -0.635 -1.567 -0.195 0.00 0.00 +0.031 A ATOM 6 C LIG 1 0.761 -1.495 -0.070 0.00 0.00 +0.025 A ATOM 7 C LIG 1 1.433 -0.271 -0.032 0.00 0.00 +0.029 A ATOM 8 C LIG 1 0.672 0.910 -0.048 0.00 0.00 +0.040 A ATOM 9 N LIG 1 -2.769 -0.305 -0.377 0.00 0.00 -0.233 NA ENDROOT BRANCH 7 10 ATOM 10 N LIG 1 2.814 -0.159 0.160 0.00 0.00 -0.340 N ATOM 11 H LIG 1 3.182 0.730 -0.175 0.00 0.00 +0.146 HD BRANCH 10 12 ATOM 12 C LIG 1 3.689 -1.275 -0.172 0.00 0.00 +0.136 C BRANCH 12 13 ATOM 13 C LIG 1 5.128 -0.829 -0.054 0.00 0.00 -0.030 A ATOM 14 C LIG 1 5.903 -0.593 -1.196 0.00 0.00 +0.006 A ATOM 15 C LIG 1 7.230 -0.167 -1.077 0.00 0.00 +0.009 A ATOM 16 C LIG 1 7.817 0.041 0.182 0.00 0.00 -0.018 A ATOM 17 C LIG 1 7.028 -0.188 1.320 0.00 0.00 +0.009 A ATOM 18 C LIG 1 5.702 -0.615 1.205 0.00 0.00 +0.006 A BRANCH 16 19 ATOM 19 C LIG 1 9.213 0.492 0.303 0.00 0.00 -0.018 A ATOM 20 C LIG 1 10.256 -0.203 -0.332 0.00 0.00 +0.008 A ATOM 21 C LIG 1 11.582 0.224 -0.217 0.00 0.00 +0.001 A ATOM 22 C LIG 1 11.888 1.355 0.535 0.00 0.00 +0.000 A ATOM 23 C LIG 1 10.869 2.059 1.173 0.00 0.00 +0.001 A ATOM 24 C LIG 1 9.544 1.630 1.058 0.00 0.00 +0.008 A ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 7 10 BRANCH 1 25 ATOM 25 S LIG 1 -4.817 1.434 -0.532 0.00 0.00 -0.084 S BRANCH 25 26 ATOM 26 C LIG 1 -5.649 -0.134 -1.000 0.00 0.00 +0.161 C BRANCH 26 27 ATOM 27 C LIG 1 -5.006 -0.722 -2.256 0.00 0.00 +0.318 C ATOM 28 O LIG 1 -4.478 -0.106 -3.171 0.00 0.00 -0.250 OA BRANCH 27 29 ATOM 29 O LIG 1 -5.147 -2.059 -2.372 0.00 0.00 -0.480 OA ATOM 30 H LIG 1 -4.689 -2.262 -3.214 0.00 0.00 +0.295 HD ENDBRANCH 27 29 ENDBRANCH 26 27 BRANCH 26 31 ATOM 31 C LIG 1 -5.782 -1.136 0.162 0.00 0.00 +0.026 C BRANCH 31 32 ATOM 32 C LIG 1 -6.449 -0.642 1.454 0.00 0.00 +0.002 C BRANCH 32 33 ATOM 33 C LIG 1 -7.949 -0.345 1.335 0.00 0.00 +0.000 C BRANCH 33 34 ATOM 34 C LIG 1 -8.265 1.122 1.031 0.00 0.00 -0.000 C BRANCH 34 36 ATOM 35 C LIG 1 -10.592 0.744 0.055 0.00 0.00 +0.004 C ATOM 36 C LIG 1 -9.759 1.446 1.116 0.00 0.00 -0.003 C ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 26 31 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 13