19187799 -OEChem-04252413123D 43 45 0 0 0 0 0 0 0999 V2000 -1.4839 1.4007 -0.1164 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0658 2.6296 1.4890 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4487 -3.4868 0.2321 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6709 -2.6131 0.2267 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6910 1.6767 0.2965 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3131 -0.7292 -0.7988 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8843 0.2710 0.0258 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0231 1.2376 0.4044 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8895 0.4233 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1798 -1.1433 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4632 0.0315 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5853 -0.9162 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1823 1.0583 -0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5691 1.9808 0.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0454 0.7500 -1.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5562 -2.4372 0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8190 2.5950 0.7279 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2952 1.3643 -1.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6270 1.3270 0.5881 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6820 2.2867 -0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8953 -4.8033 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8026 0.2598 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2460 0.5348 -0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0243 -5.8109 0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2956 -0.1715 -0.8303 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4603 0.5850 -0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0394 1.6996 0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3414 -1.6917 0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4389 -0.5489 -0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9181 2.2302 1.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7604 0.0356 -1.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1214 3.3117 1.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9671 1.1249 -2.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6553 2.7646 -0.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3010 -4.8738 1.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2535 -4.9998 -0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5429 2.0090 0.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6853 -5.6142 1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6387 -5.7381 -0.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6363 -6.8300 0.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2341 -1.1141 -1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4789 0.3475 -0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5473 2.5567 0.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 19 2 0 0 0 0 3 16 1 0 0 0 0 3 21 1 0 0 0 0 4 16 2 0 0 0 0 5 23 1 0 0 0 0 5 27 1 0 0 0 0 6 22 2 0 0 0 0 7 11 1 0 0 0 0 7 19 1 0 0 0 0 7 29 1 0 0 0 0 8 19 1 0 0 0 0 8 22 1 0 0 0 0 8 37 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 12 28 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 14 30 1 0 0 0 0 15 18 2 0 0 0 0 15 31 1 0 0 0 0 17 20 2 0 0 0 0 17 32 1 0 0 0 0 18 20 1 0 0 0 0 18 33 1 0 0 0 0 20 34 1 0 0 0 0 21 24 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 23 25 2 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 26 27 2 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 M END > 19187799 > 1 > 1 32 37 35 42 21 27 13 4 33 26 14 22 28 31 39 17 15 29 23 45 16 40 34 30 44 43 18 41 12 2 20 36 10 25 5 6 38 11 7 24 8 3 19 9 > 37 1 -0.08 10 -0.09 11 0.1 12 -0.15 13 0.05 14 -0.15 15 -0.15 16 0.81 17 -0.15 18 -0.15 19 0.5 2 -0.38 20 -0.15 21 0.28 22 0.71 23 0.05 25 -0.15 26 -0.15 27 -0.01 28 0.15 29 0.37 3 -0.43 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 37 0.37 4 -0.57 41 0.15 42 0.15 43 0.15 5 -0.28 6 -0.57 7 -0.49 8 -0.49 9 -0.01 > 9 > 9 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 5 1 9 10 11 12 rings 5 5 23 25 26 27 rings 6 13 14 15 17 18 20 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 11 > 0124C85700000001 > 67.3239 > 45.708 > 10050765 1 18121499326489973528 10165383 225 18408322160132984429 102385 1 17905610256434886081 10411042 1 17689157133395502179 10835480 77 18271804688037477256 10906281 52 17916886667685559840 10940486 97 18188777287114401252 11007060 377 18273213131755464129 11135609 187 18272087158470238721 11796584 16 18410857694608499178 11991303 11 18114466742232644735 12166972 35 12679173921221655672 12293681 160 18060137600718995385 12549972 3 17773023374929961024 12643181 29 18410292524114794250 12788726 201 17916870115050283560 13540713 4 17912919771577066352 14790565 3 18267587909634215601 14856354 85 16226054422126195249 14931854 50 18130223753070734653 15183329 4 18272931592169874144 15230672 131 18335420137297432970 15347591 1 18265897046673765316 15849732 13 17894915126405667500 15927050 60 18411135839973738311 16993438 75 18270399537261363270 18608769 82 18339646749982773075 19301676 85 18127988399462845318 19958102 18 18337677408629817748 20554085 129 18130489869792482418 20715895 44 18409733958996227092 21424621 283 18341052925821572417 23559900 14 18130216172617039832 249057 3 18333735728338310372 283562 15 18199472064930110057 340366 18 18114750429244341196 4058900 60 18264493897214897633 4073 2 18339360885781295616 504843 32 18187082875794013643 5385378 56 18265057929637344345 563151 97 18197505021764543857 5758199 1 18340489976464224009 59755656 520 18410285913337082943 6328613 192 18411702123206747288 6371380 46 18343013402646736160 6669772 16 18341054012590983479 6898599 12 18192439777948125556 7226269 152 18202570566022087112 77188 2 17112691489398336207 > 529.91 17.58 5.16 0.98 17.53 12.26 0 -17.13 4.85 -5.42 -1.7 -0.48 -0.44 0.73 > 1116.148 > 299.8 > 2 5 10 $$$$