28376856 -OEChem-04232407473D 58 61 0 0 0 0 0 0 0999 V2000 0.8158 0.1326 -0.6155 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.1346 0.6964 1.7947 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0397 -3.5624 -1.1039 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0563 0.6883 0.9582 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0656 -0.9840 0.7961 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1208 -1.4830 -1.2127 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6984 0.8270 -1.1785 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1977 -2.1572 0.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8455 -0.0940 1.9446 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4783 -1.3834 0.7321 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0422 -2.8464 -0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7704 1.1158 1.8472 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3641 -0.1429 0.6624 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4259 -1.9673 -1.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0334 -2.3422 -1.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8527 -0.1346 -1.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1714 -1.5496 -0.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3617 -2.0964 -0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5917 -1.3651 -0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1950 2.1216 -0.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4501 -0.9130 -1.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8973 -1.1266 1.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6590 2.8522 -2.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2323 2.6751 0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6143 -0.2228 -0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0614 -0.4365 1.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9198 0.0155 0.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1603 4.1364 -1.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7339 3.9594 0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1978 4.6899 -0.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3075 0.8972 2.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1979 -1.8656 1.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5700 -2.8780 1.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8065 0.2500 1.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0455 -0.6309 2.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7499 -1.9716 1.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6806 -1.9927 -0.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4278 -3.7421 -0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0085 -3.2209 -0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6505 1.7488 2.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5421 1.7295 0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1895 0.4279 -0.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4187 -0.4365 0.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3098 -2.5743 -2.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0968 -1.1396 -1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4897 -3.1756 -0.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2257 -1.0919 -2.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2373 -1.4738 2.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6272 2.4309 -3.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6462 2.1180 1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2792 0.1267 -1.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2379 -0.2860 2.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2567 4.7053 -2.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7629 4.3904 1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1905 5.6897 -0.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2510 1.4473 2.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4450 -0.0507 2.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5340 1.5221 2.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 15 2 0 0 0 0 4 27 1 0 0 0 0 4 31 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 16 2 0 0 0 0 7 20 1 0 0 0 0 8 11 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 12 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 13 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 14 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 3 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 47 1 0 0 0 0 22 26 2 0 0 0 0 22 48 1 0 0 0 0 23 28 1 0 0 0 0 23 49 1 0 0 0 0 24 29 2 0 0 0 0 24 50 1 0 0 0 0 25 27 2 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 28 30 2 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 M END > 28376856 > 1 > 4 16 12 20 19 6 15 10 1 22 8 21 14 17 18 2 5 7 3 9 11 13 > 40 1 -0.24 10 0.27 12 0.28 13 0.28 14 0.3 15 0.62 16 0.65 17 0.12 18 -0.18 19 0.03 2 -0.56 20 0.18 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.28 4 -0.36 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.42 7 -0.63 8 0.27 9 0.27 > 8.6 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 5 1 6 15 16 17 rings 6 19 21 22 25 26 27 rings 6 2 5 9 10 12 13 rings 6 20 23 24 28 29 30 rings > 31 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 01B0FF1800000004 > 82.4281 > 40.598 > 10006869 2 18192989310482021679 10930396 42 18262500568253900952 11456790 92 17895211991510716401 11595378 159 18261386711925797202 12422481 6 18340778078042176796 12788726 201 18041288672778503154 13383668 362 18124321768780443307 14028597 1 17531241734291592394 14400156 266 18059014007631486615 14784336 7 16833178603881697799 14840074 17 18410302414369331583 15131766 46 16270783698306939928 15183329 4 11959734867486759594 15264996 55 17695915814528917209 15347590 135 17968365819620449490 15484559 13 8731600631021234488 15775530 1 17620768184610207687 17627616 140 17834688462530192877 17980427 23 18131362899589712599 18365409 1 17417804102702216327 18393751 57 18342737433628370002 19377110 9 17967811644279944842 20739085 24 18337963388483746901 20775438 99 7923053731861175731 21033648 29 17845671286854405091 2132832 1 17985257724137890079 21716022 299 16476515675978215276 21814621 53 15430303767891247246 22956985 138 17176302050937887146 23536364 44 8646474220670008917 23845131 108 17544476353918854341 24771293 8 18202001070395535999 25019877 29 17131558339825768639 392239 28 18113893905718000434 44802255 64 13686296924269107808 469060 322 18408326596617442850 5104073 3 18263070025884628722 57307002 29 10879705563837486352 6004065 56 18409169944107310843 653340 110 18051423872511637793 7399639 24 18341614746520367918 9777508 108 17544487353593154757 9981440 41 17764553583368609642 > 609.26 14.7 4.8 2.02 14.05 5.83 0.5 -3.26 12.23 -2.78 -2.28 0.08 0.53 0.39 > 1288.742 > 343.4 > 2 5 10 $$$$