3111211 -OEChem-04252413363D 42 44 0 1 0 0 0 0 0999 V2000 -0.7095 0.4970 1.5862 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1830 0.2214 -0.5735 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2790 0.6654 0.7669 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8832 -1.1722 -0.3381 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6128 -0.7887 1.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1639 0.5125 -0.2889 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5568 -0.7834 -1.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5659 1.1056 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9691 -0.1555 -0.7341 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8211 0.4105 0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5708 0.0811 -0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3766 1.2099 -0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1021 -1.1832 -0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7447 1.0710 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4702 -1.3221 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2916 -0.1950 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8205 2.5795 -0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2479 -2.4099 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7540 -0.3438 0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0368 1.3019 1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1734 -2.2109 -0.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4941 -0.8863 1.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7771 -1.3397 1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1441 1.3691 -0.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6842 -0.6199 -2.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8193 -1.5823 -0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4107 1.9665 -0.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3472 1.3658 0.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9593 -0.4965 -0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0036 0.0227 -1.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0667 0.2930 -1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3889 1.9468 -0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9011 -2.3066 0.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1404 2.8506 0.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6089 3.3393 -0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2825 2.6284 -1.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5192 -2.3820 0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7189 -2.4936 -1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8412 -3.3228 -0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1249 -1.3010 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3238 0.4440 -0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9587 -0.2919 1.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 31 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 14 16 2 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 16 19 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 M END > 3111211 > 0.6 > 3 6 17 19 16 14 18 11 12 13 5 15 10 8 4 9 2 1 7 > 16 1 -0.57 10 0.57 11 0.12 12 -0.14 13 -0.14 14 -0.15 15 -0.15 16 -0.14 17 0.14 18 0.14 19 0.14 2 -0.55 31 0.37 32 0.15 33 0.15 6 0.06 > 4 > 4 1 1 acceptor 1 2 donor 6 11 12 13 14 15 16 rings 7 3 4 5 6 7 8 9 rings > 19 > 0 > 3 > 0 > 0 > 0 > 1 > 2 > 002F792B00000003 > 80.1913 > 20.297 > 10616163 171 18270682077505767343 11315181 36 18131350821239784745 11370993 70 18407759248612644643 11405975 8 18260834812780803801 11471102 20 18408603664804733268 11578080 2 17773006753423142001 12011746 2 18333736801984720790 12107183 9 17621606007884779715 12236239 1 17988922267068799382 12507557 5 18410573998157919225 128620 24 18059859471305412655 13134695 92 17968094239969047212 13167823 11 18413106177694698983 13862211 1 18408600332617291970 14251717 144 18409449189352033462 14386348 63 17313106345228271883 14844126 61 16243495601495553786 15196674 1 18410574023975182822 15375358 24 18259706683590813971 15788980 27 18411419518193727473 17349148 13 18410576193134004274 18186145 218 17167858690604698097 18222031 100 18410576159280537790 18681886 176 18201432619200964130 19050596 39 18342745126003837713 200 152 18343580741955941569 20279233 1 17894354367259814139 20645477 70 18410009910164934183 21054139 6 18200582700491287463 21267235 1 18341621420566950478 21641784 216 17677630687303846772 21709351 56 18409161125621210629 221490 88 18190187956200738898 2255824 54 18337397131632497276 22646028 1 18343864428640460069 23402539 116 17749104482830542236 23557571 272 16877936096979459159 23559900 14 18336260223371144553 26918003 58 18334295366032526635 300161 21 18201434740756520209 351380 180 18186236242796296312 3545911 37 18411700967817450237 4214541 1 18410011027178054405 474 4 18336265746836185028 4921388 177 17168432657465823411 5104073 3 18410857693574570561 542803 24 17240768375878177172 58051976 378 18342459227026280455 602551 16 15554156086106420838 633830 44 17095520733907468045 67856867 119 18269832167538284256 7495541 125 17240775016156189792 9709674 26 18409738356715898167 9971528 1 18334573560192838932 9981440 41 17332231504281225864 > 380.16 10.98 1.87 0.96 0.39 0.12 0.16 -0.61 0.34 1.08 -0.24 -0.65 0 -0.38 > 820.015 > 215.8 > 2 5 10 $$$$