REMARK Name = BDB023607 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.162 2.965 1.403 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -0.251 1.926 0.927 0.00 0.00 +0.250 C ATOM 3 N LIG 1 -1.530 1.422 0.910 0.00 0.00 -0.254 N ATOM 4 C LIG 1 -1.627 0.080 0.320 0.00 0.00 +0.195 C ATOM 5 C LIG 1 -0.199 -0.122 -0.142 0.00 0.00 +0.054 A ATOM 6 C LIG 1 0.383 -1.135 -0.874 0.00 0.00 +0.132 A ATOM 7 F LIG 1 -0.343 -2.173 -1.303 0.00 0.00 -0.205 F ATOM 8 C LIG 1 1.746 -1.082 -1.180 0.00 0.00 +0.045 A ATOM 9 C LIG 1 2.547 0.004 -0.760 0.00 0.00 -0.015 A ATOM 10 C LIG 1 1.950 1.048 -0.041 0.00 0.00 +0.019 A ATOM 11 C LIG 1 0.595 0.953 0.243 0.00 0.00 +0.048 A ENDROOT BRANCH 4 12 ATOM 12 C LIG 1 -2.681 0.049 -0.797 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -3.985 -0.427 -0.552 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -4.965 -0.409 -1.549 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.662 0.100 -2.807 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -5.875 0.150 -4.025 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.389 0.590 -3.077 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.409 0.571 -2.079 0.00 0.00 +0.010 A ENDBRANCH 4 12 BRANCH 3 19 ATOM 19 C LIG 1 -2.654 2.123 1.520 0.00 0.00 +0.187 C BRANCH 19 20 ATOM 20 C LIG 1 -3.569 2.819 0.529 0.00 0.00 +0.146 A ATOM 21 N LIG 1 -3.009 3.567 -0.449 0.00 0.00 -0.237 NA ATOM 22 C LIG 1 -3.857 4.137 -1.335 0.00 0.00 +0.134 A ATOM 23 C LIG 1 -5.222 3.992 -1.283 0.00 0.00 +0.077 A ATOM 24 CL LIG 1 -6.261 4.715 -2.432 0.00 0.00 -0.080 Cl ATOM 25 C LIG 1 -5.696 3.227 -0.245 0.00 0.00 +0.134 A ATOM 26 N LIG 1 -4.900 2.634 0.675 0.00 0.00 -0.237 NA ENDBRANCH 19 20 ENDBRANCH 3 19 BRANCH 4 27 ATOM 27 O LIG 1 -1.955 -0.758 1.434 0.00 0.00 -0.345 OA BRANCH 27 28 ATOM 28 C LIG 1 -1.802 -2.166 1.249 0.00 0.00 +0.198 C BRANCH 28 29 ATOM 29 C LIG 1 -2.536 -2.856 2.368 0.00 0.00 +0.090 C ATOM 30 C LIG 1 -3.927 -3.393 2.163 0.00 0.00 +0.040 C ATOM 31 C LIG 1 -2.769 -4.340 2.321 0.00 0.00 +0.040 C BRANCH 29 32 ATOM 32 O LIG 1 -2.272 -2.316 3.674 0.00 0.00 -0.386 OA ATOM 33 H LIG 1 -2.241 -1.342 3.625 0.00 0.00 +0.210 HD ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 4 27 BRANCH 9 34 ATOM 34 C LIG 1 4.027 0.050 -1.086 0.00 0.00 +0.148 C BRANCH 34 35 ATOM 35 C LIG 1 4.856 -1.055 -0.377 0.00 0.00 +0.025 C ATOM 36 C LIG 1 6.309 -1.141 -0.897 0.00 0.00 +0.029 C ATOM 37 C LIG 1 7.160 0.075 -0.564 0.00 0.00 +0.166 C ATOM 38 S LIG 1 7.272 0.339 1.193 0.00 0.00 -0.031 S ATOM 39 O LIG 1 7.946 -0.801 1.782 0.00 0.00 -0.174 OA ATOM 40 O LIG 1 7.759 1.687 1.409 0.00 0.00 -0.174 OA ATOM 41 C LIG 1 5.564 0.294 1.698 0.00 0.00 +0.166 C ATOM 42 C LIG 1 4.843 -0.935 1.162 0.00 0.00 +0.029 C ENDBRANCH 34 35 BRANCH 34 43 ATOM 43 O LIG 1 4.180 -0.084 -2.498 0.00 0.00 -0.387 OA ATOM 44 H LIG 1 3.483 0.445 -2.925 0.00 0.00 +0.210 HD ENDBRANCH 34 43 ENDBRANCH 9 34 TORSDOF 10