59109496 -OEChem-05072412453D 40 41 0 0 0 0 0 0 0999 V2000 5.0640 1.3803 0.4385 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0270 1.4190 0.2387 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1287 -2.7595 -0.0151 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3099 1.3293 0.3220 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4170 -0.8174 0.1961 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5479 0.6057 0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3961 2.7950 0.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6634 -1.6019 0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9972 -0.6979 0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0208 0.7735 0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2122 -1.5361 0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4838 3.4548 -0.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1898 -1.7853 -1.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1957 -1.3076 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4503 -0.5947 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6360 -1.2174 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9463 -0.5441 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0336 0.8109 -0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0997 -1.2617 0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2744 1.4484 -0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3404 -0.6242 0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4276 0.7309 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4840 3.1564 0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2095 3.1198 1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4290 -1.1880 0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4492 -2.5962 0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5239 4.5433 -0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6081 3.2109 -1.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3692 3.1385 -1.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1027 -2.3892 -1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4221 -0.8325 -1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4557 -2.3003 -1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2628 -2.3888 -0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5942 0.4388 0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6699 -2.2983 -0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1727 1.4079 -0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0502 -2.3181 0.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3441 2.5017 -0.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2386 -1.1828 0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3939 1.2268 -0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 10 2 0 0 0 0 3 11 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 13 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 2 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 15 16 2 3 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 21 2 0 0 0 0 19 37 1 0 0 0 0 20 22 2 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > 59109496 > 0.8 > 2 1 > 28 1 -0.38 10 0.62 11 0.62 14 -0.15 15 -0.15 16 -0.18 17 0.03 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 3 -0.57 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.42 40 0.15 5 -0.42 6 0.5 7 0.3 8 0.3 9 0.03 > 4.4 > 5 1 1 acceptor 1 2 acceptor 1 3 acceptor 6 17 18 19 20 21 22 rings 6 4 5 6 9 10 11 rings > 22 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 0385F07800000002 > 80.4259 > 25.373 > 10074138 170 15520910848940067667 10411042 1 17979072687600725882 11578080 2 14347232072676747236 12107183 9 17765154969543357371 12166972 35 18201721743161111881 12236239 1 17704071798514835531 12403259 415 18041272197911554029 12616971 3 18060697312752280743 13402501 40 18334855009077498637 13533116 47 17704354355612308362 14170010 4 18411699902386031504 14341114 176 18411140234177858489 14464042 87 17918280843891857729 14790565 3 17831864921065752060 14933364 13 18410014325823571051 15081414 286 18412261753155320852 15183329 4 18340207397411399283 15196674 1 18411134740919974665 1601671 61 18408599288581425980 16992752 21 17687746035403427906 17844677 252 18411143528618150171 18681886 176 18273208703406967242 18785283 64 18188489193719674612 20612939 158 18411423920582782617 20645477 70 18272371957978509230 21065198 57 18335983151242476771 21267235 1 18341901753087797395 21279426 13 18339641131469159309 21315763 129 18409164398908418583 21452121 103 18341040921867677496 21503847 285 18260545640927221441 21709351 56 18412537704983190559 221357 26 18410852132056236101 22289505 5 18339357466138015014 23559900 14 18412821395825123307 239999 70 18342460322575581638 245318 6 16810401035313212029 29717793 49 17489872600622351406 3004659 81 18408885109600576362 335352 9 18411698777547978190 3411729 13 18263639723068134936 350125 39 18409729560353779205 3545911 37 18410292523814009971 4073 2 18041563649591456475 4214541 1 18410291398611797083 474 4 18336264651471623881 5104073 3 18335422370568943259 543358 83 18411419505493487522 59755656 215 18408886221960163206 633830 44 18188481488627369147 6443956 14 18411700985197993868 8272917 22 18412546539430016814 90127 26 18186805803105319641 9995097 60 18410572907536692131 9996256 80 18340766039987772495 9999458 23 18261392277955544974 > 434.9 14.94 2.94 0.77 17.8 1.56 0.12 -0.34 0.63 -3.85 0.45 -0.49 0.07 0.78 > 901.551 > 249.6 > 2 5 10 $$$$