REMARK Name = BDB017908 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.454 -1.207 0.186 0.00 0.00 -0.012 A ATOM 2 C LIG 1 1.779 -0.253 -0.592 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.390 -0.266 -0.601 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.515 0.697 -1.217 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.826 0.389 -0.819 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -1.850 -0.953 -0.165 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -0.127 1.656 -1.859 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.377 -1.165 0.118 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.269 -2.096 0.900 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.420 -2.983 1.629 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.666 -2.123 0.934 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.272 -2.082 -1.150 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.441 -3.406 -0.701 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.772 -4.446 -1.577 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.910 -4.188 -2.935 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.316 -5.461 -4.015 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.697 -2.904 -3.423 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.365 -1.869 -2.541 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 3.987 -1.295 0.274 0.00 0.00 +0.101 C ATOM 20 C LIG 1 4.463 -2.588 -0.406 0.00 0.00 +0.048 C BRANCH 19 21 ATOM 21 O LIG 1 4.292 -1.394 1.675 0.00 0.00 -0.383 OA ATOM 22 H LIG 1 3.898 -0.617 2.106 0.00 0.00 +0.211 HD ENDBRANCH 19 21 BRANCH 19 23 ATOM 23 C LIG 1 4.742 -0.052 -0.332 0.00 0.00 +0.123 C BRANCH 23 28 ATOM 24 C LIG 1 8.543 2.638 1.810 0.00 0.00 +0.105 C ATOM 25 N LIG 1 8.428 1.758 0.651 0.00 0.00 -0.303 NA ATOM 26 C LIG 1 7.327 2.195 -0.230 0.00 0.00 +0.099 C ATOM 27 C LIG 1 6.783 1.056 -1.119 0.00 0.00 +0.100 C ATOM 28 N LIG 1 6.221 -0.086 -0.364 0.00 0.00 -0.297 NA ATOM 29 C LIG 1 6.823 -0.179 0.984 0.00 0.00 +0.100 C ATOM 30 C LIG 1 8.278 0.342 1.041 0.00 0.00 +0.099 C ENDBRANCH 23 28 ENDBRANCH 19 23 ENDBRANCH 1 19 BRANCH 6 31 ATOM 31 O LIG 1 -2.505 -0.902 1.103 0.00 0.00 -0.342 OA BRANCH 31 32 ATOM 32 C LIG 1 -3.909 -1.121 1.179 0.00 0.00 +0.149 C ATOM 33 C LIG 1 -4.551 -0.139 2.162 0.00 0.00 +0.191 C ATOM 34 O LIG 1 -5.712 -0.768 2.721 0.00 0.00 -0.377 OA ATOM 35 C LIG 1 -5.644 -2.162 2.419 0.00 0.00 +0.162 C ATOM 36 C LIG 1 -4.260 -2.425 1.872 0.00 0.00 +0.062 C ENDBRANCH 31 32 ENDBRANCH 6 31 BRANCH 5 37 ATOM 37 C LIG 1 -2.583 1.551 -0.345 0.00 0.00 +0.148 C BRANCH 37 38 ATOM 38 C LIG 1 -4.008 1.753 -0.835 0.00 0.00 -0.005 A ATOM 39 C LIG 1 -4.813 2.809 -0.326 0.00 0.00 +0.094 A ATOM 40 C LIG 1 -6.130 2.995 -0.771 0.00 0.00 +0.047 A ATOM 41 C LIG 1 -6.653 2.150 -1.745 0.00 0.00 +0.043 A ATOM 42 CL LIG 1 -8.267 2.377 -2.294 0.00 0.00 -0.083 Cl ATOM 43 C LIG 1 -5.876 1.135 -2.286 0.00 0.00 +0.020 A ATOM 44 C LIG 1 -4.565 0.949 -1.840 0.00 0.00 +0.008 A BRANCH 39 45 ATOM 45 S LIG 1 -4.133 3.943 0.884 0.00 0.00 -0.006 S ATOM 46 O LIG 1 -3.077 4.668 0.205 0.00 0.00 -0.170 OA ATOM 47 O LIG 1 -3.859 3.156 2.070 0.00 0.00 -0.170 OA ATOM 48 C LIG 1 -5.382 5.119 1.316 0.00 0.00 +0.200 C ENDBRANCH 39 45 ENDBRANCH 37 38 ENDBRANCH 5 37 TORSDOF 10