444732 -OEChem-05042414043D 44 44 0 1 0 0 0 0 0999 V2000 -0.7418 2.1044 -1.7725 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9303 -0.2260 -1.2631 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6595 -2.0603 -0.2763 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5053 -1.5971 0.1651 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4338 -1.8005 0.3521 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0081 1.9263 0.5155 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9473 1.6488 -0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1504 0.7927 -0.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3825 1.4739 0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0218 3.4215 0.8369 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3686 -0.7873 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7356 0.7774 0.8122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6284 0.0505 -1.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8598 -0.0235 1.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7527 -0.7503 -1.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1704 0.5415 0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8047 -0.2066 1.9222 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1523 -1.6425 1.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0499 -2.3837 -0.9239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4669 0.2413 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3674 -0.6511 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6466 -0.8493 -0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3111 1.3937 1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7571 1.9726 -0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7019 3.6382 1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3374 4.0210 -0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9800 3.7624 1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3905 1.3872 1.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1553 0.0652 -2.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3080 -0.0113 2.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1087 -1.3269 -2.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5553 -0.0349 2.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7479 -1.2825 1.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8454 0.0812 2.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5322 -0.6558 1.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4679 -2.0121 2.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0136 -2.3199 1.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9321 -2.9530 -0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3201 -3.1161 -1.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3713 -1.7433 -1.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6958 0.8095 -0.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2022 -1.2505 1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1888 -2.3893 1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2472 -1.4952 0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 22 2 0 0 0 0 3 5 1 0 0 0 0 3 44 1 0 0 0 0 4 11 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 22 1 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 16 2 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 13 15 2 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 21 2 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 M END > 444732 > 0.8 > 2 40 76 12 44 10 59 54 7 73 38 27 93 70 18 22 43 90 77 26 35 80 60 14 3 96 31 83 49 4 58 69 6 5 21 78 30 55 41 63 39 11 20 89 45 75 84 37 65 48 28 15 57 32 91 72 17 42 8 9 16 13 52 53 33 85 92 29 56 86 81 1 71 87 23 97 79 47 94 68 19 50 46 24 36 62 67 34 74 88 51 66 95 25 61 82 98 64 > 30 1 -0.57 11 0.1 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.14 17 0.14 18 0.37 19 0.37 2 -0.57 20 -0.15 21 -0.14 22 0.62 24 0.15 28 0.15 29 0.15 3 -0.44 30 0.15 31 0.15 4 -0.84 41 0.15 42 0.15 43 0.37 44 0.4 5 -0.39 6 0.2 7 0.42 8 0.09 9 -0.29 > 7 > 7 1 1 acceptor 1 10 hydrophobe 1 17 hydrophobe 1 2 acceptor 1 4 cation 1 5 donor 6 8 11 12 13 14 15 rings > 22 > 1 > 0 > 2 > 0 > 0 > 1 > 9 > 0006C93C00000002 > 68.5736 > 35.52 > 10319926 262 15697732496763557303 10692045 39 11815635055283359444 12293681 160 12973598932778199301 12403259 118 12319444550194199881 12592606 108 18410855504254728187 12596602 18 17131834304279926931 12633257 1 14907895015762341657 12760667 363 18409168800717199234 12895836 83 12757141399334142939 12895837 130 11025807491535449987 13103583 49 16773795926253527159 13533116 47 18124311864596212585 13540713 4 18268967891206584945 13673619 4 18130787854560239896 13690498 29 18187078447376276677 13757389 114 17752197293529989333 14123256 34 18334017211271614963 14251764 30 18413387648445131050 14420673 8 18410295830955217299 14765038 42 14764051377869384406 14931854 50 17458337533417374899 15061688 2 9151177566536318361 15188451 53 16845284008419407207 15238133 3 12967125056148805194 17492 54 14706922956090611105 17780758 139 17561361751364416001 1813 80 18341623632459686820 193927 3 18334573581498500097 19784866 240 18335702788862333573 20871999 31 16443056201953700861 21033648 29 13973701524307103169 21054139 6 18041841706575929146 21298829 104 8142096376683825887 21307412 95 17895472635511529595 21401589 2 10591765411262862869 21403212 168 15554450656981572695 21637258 2 18272649064820128705 22765269 38 9871756779986210251 22950370 63 18342741823174253368 23522609 53 18123222110744769216 23559900 14 16661202702150013749 2748736 6 8574717888096135782 2767999 5 8070029952208260022 2838139 119 11530478956365527086 312425 83 14347452915209619779 3472631 163 11169907286595898211 351380 3 18412823590448124066 3737641 26 17987805090320306142 393628 179 7853571254228018870 393628 194 9007055794471491195 4107672 100 17604143715159178813 465052 167 18342180015428633199 474 4 10303825306196850713 474113 269 17773867770798226359 484985 159 18340482249728134233 5104073 3 14404600174171725018 54039377 194 18413111641758503542 543368 44 10809331245035261055 6327066 14 9007056859474492474 636775 8 18270689671814971022 77188 2 18341611563786720841 7970288 3 18413103974361184510 8217 86 17967816075936971442 999808 66 18335990830338241987 > 425.18 16.88 2.68 1.47 16.09 1.23 0 -19.37 -0.29 -0.05 0.04 -0.97 0.03 0.23 > 868.487 > 246.3 > 2 5 10 $$$$