REMARK Name = BDB041519 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -1.322 0.925 -3.732 0.00 0.00 +0.082 S ATOM 2 O LIG 1 -1.811 2.288 -3.646 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 -1.130 0.286 -5.016 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 5 ATOM 4 C LIG 1 -3.223 -1.003 -3.151 0.00 0.00 +0.150 A ATOM 5 C LIG 1 -2.320 -0.056 -2.664 0.00 0.00 +0.192 A ATOM 6 C LIG 1 -2.195 0.076 -1.288 0.00 0.00 +0.154 A ATOM 7 O LIG 1 -1.365 0.961 -0.638 0.00 0.00 -0.489 OA ATOM 8 C LIG 1 -1.311 0.452 0.717 0.00 0.00 +0.241 C ATOM 9 C LIG 1 -2.624 -0.308 1.007 0.00 0.00 +0.037 C ATOM 10 C LIG 1 -3.714 0.622 1.572 0.00 0.00 +0.043 C ATOM 11 C LIG 1 -3.457 0.965 3.035 0.00 0.00 +0.161 C ATOM 12 O LIG 1 -3.285 -0.217 3.814 0.00 0.00 -0.380 OA ATOM 13 C LIG 1 -2.175 -1.002 3.385 0.00 0.00 +0.161 C ATOM 14 C LIG 1 -2.396 -1.490 1.959 0.00 0.00 +0.043 C ATOM 15 C LIG 1 -2.942 -0.699 -0.403 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -3.855 -1.626 -0.878 0.00 0.00 +0.011 A ATOM 17 C LIG 1 -3.998 -1.770 -2.260 0.00 0.00 +0.048 A BRANCH 4 19 ATOM 18 C LIG 1 -2.840 -2.337 -4.987 0.00 0.00 +0.277 C ATOM 19 O LIG 1 -3.460 -1.147 -4.490 0.00 0.00 -0.493 OA ENDBRANCH 4 19 ENDBRANCH 1 5 BRANCH 1 20 ATOM 20 N LIG 1 0.180 0.957 -2.993 0.00 0.00 -0.180 N ATOM 21 H LIG 1 0.293 1.828 -2.482 0.00 0.00 +0.177 HD ATOM 22 C LIG 1 0.843 -0.209 -2.562 0.00 0.00 +0.281 C ATOM 23 O LIG 1 0.475 -1.337 -2.852 0.00 0.00 -0.267 OA BRANCH 22 24 ATOM 24 C LIG 1 2.017 0.035 -1.663 0.00 0.00 +0.131 A ATOM 25 N LIG 1 2.224 -0.910 -0.714 0.00 0.00 -0.208 NA ATOM 26 C LIG 1 3.206 -0.689 0.184 0.00 0.00 +0.220 A ATOM 27 C LIG 1 4.013 0.445 0.182 0.00 0.00 +0.035 A ATOM 28 C LIG 1 3.791 1.395 -0.825 0.00 0.00 +0.013 A ATOM 29 C LIG 1 2.778 1.194 -1.759 0.00 0.00 +0.033 A BRANCH 26 30 ATOM 30 O LIG 1 3.443 -1.641 1.153 0.00 0.00 -0.479 OA ATOM 31 C LIG 1 2.531 -2.735 1.116 0.00 0.00 +0.279 C ENDBRANCH 26 30 BRANCH 27 32 ATOM 32 C LIG 1 5.066 0.668 1.235 0.00 0.00 +0.184 C BRANCH 32 33 ATOM 33 N LIG 1 4.692 1.750 2.140 0.00 0.00 -0.267 N ATOM 34 N LIG 1 3.656 1.602 2.993 0.00 0.00 -0.179 NA ATOM 35 C LIG 1 3.622 2.760 3.656 0.00 0.00 +0.134 A ATOM 36 C LIG 1 4.627 3.649 3.234 0.00 0.00 +0.041 A ATOM 37 C LIG 1 5.308 2.967 2.254 0.00 0.00 +0.108 A ENDBRANCH 32 33 ENDBRANCH 27 32 ENDBRANCH 22 24 ENDBRANCH 1 20 TORSDOF 7