73207 -OEChem-09042108333D 41 43 0 0 0 0 0 0 0999 V2000 0.6700 -0.4116 -0.0633 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0510 -2.5023 -0.1609 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7742 -2.0842 -0.1722 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7820 0.4773 -0.0825 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1012 2.6240 0.0173 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6255 3.4484 0.0769 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9762 -0.8828 0.0060 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1858 1.1549 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6750 -0.1412 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5436 -1.2316 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5658 1.3710 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9226 -1.0200 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4324 0.2785 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5577 0.6527 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2472 2.2861 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1891 1.9425 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9783 0.2492 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9487 1.0908 -0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -0.9747 0.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2907 0.7105 -0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7002 -1.3549 0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6665 -0.5122 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8299 -3.1538 1.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1656 -2.5388 -1.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4338 0.5224 1.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8839 2.7718 0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6947 2.0409 -1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6281 -1.6477 0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4031 3.2953 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0336 1.3736 -0.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9873 -2.3077 0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7687 -3.2548 1.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0986 -2.6022 1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4338 -4.1530 0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2933 -2.8686 -2.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6945 -1.7491 -2.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8419 -3.3887 -1.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3091 -0.4263 1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5010 0.6893 1.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0436 1.3459 1.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5042 -0.1818 -0.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 10 1 0 0 0 0 2 23 1 0 0 0 0 3 12 1 0 0 0 0 3 24 1 0 0 0 0 4 13 1 0 0 0 0 4 25 1 0 0 0 0 5 11 1 0 0 0 0 5 29 1 0 0 0 0 6 15 2 0 0 0 0 7 22 1 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 26 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 27 1 0 0 0 0 19 21 2 0 0 0 0 19 28 1 0 0 0 0 20 22 2 0 0 0 0 20 30 1 0 0 0 0 21 22 1 0 0 0 0 21 31 1 0 0 0 0 23 32 1 0 0 0 0 23 33 1 0 0 0 0 23 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 M END > 73207 > 0.8 > 2 3 1 > 32 1 -0.16 10 0.08 11 0.08 12 0.08 13 0.08 14 0.05 15 0.47 16 -0.14 17 0.03 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 0.28 24 0.28 25 0.28 26 0.15 27 0.15 28 0.15 29 0.45 3 -0.36 30 0.15 31 0.15 4 -0.36 41 0.45 5 -0.53 6 -0.57 7 -0.53 8 0.09 9 0.08 > 4 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 donor 6 1 8 9 14 15 16 rings 6 17 18 19 20 21 22 rings 6 8 9 10 11 12 13 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 16 > 00011DF700000002 > 107.9942 > 50.792 > 10411042 1 18267582601724667527 10616163 171 18410857655542707070 10622 236 16766462390378146991 10693767 8 17553461971596144263 10906281 52 18269295554423970764 1100329 8 18411141372413069249 11045515 52 18113052731698914348 11315181 36 17917998291442325096 12107183 9 17687178687159246018 12236239 1 17894917312786451412 12553582 1 18336254708886084168 12633257 1 18272378572164718105 12788726 201 18337951169433938240 12838862 33 18265596741721873409 13140716 1 18339930432704360961 13288520 33 18412826876119159156 13540713 5 18055362585645907813 13583140 156 14549025372580687871 13862211 1 18411699894049207053 14790565 3 18266747887431073529 14866123 147 18411141363876194043 15042514 8 18336551633187680363 15196674 1 18411418457563704188 15209289 33 18408603686522299251 15420108 30 17985833623686279281 16752209 62 18335968826967122123 17492 89 17908980251421889631 17804303 29 18343301508693936977 18681886 176 18411696613495864304 19141452 34 18201722864237071119 19591789 44 18408884027442845611 20028762 73 18200875188444802279 20775438 99 16831745914419769591 21236236 1 18341612646370842287 21267235 1 18335991899937481544 21403212 168 18200323126523009705 22950370 63 18410857689421968740 23402539 116 18342171184981199327 23522609 53 18122938479325217261 23559900 14 18340481270634067408 3004659 81 18187361043750706302 3178227 256 18336563668155230841 335352 9 18411417311377330637 3383291 50 18189331428085267082 350125 39 18408888417095211385 4214541 1 18410011014235149684 5104073 3 18270964660171889064 559249 180 18335416812744260738 59755656 215 18340487746822049959 6138700 20 18410292497485433231 7226269 152 17846221008071009297 9709674 26 18123184872949999137 > 473.4 12.33 3.14 0.85 12.61 0.06 0.02 3.15 0.14 -2.58 -0.09 -0.55 0.37 -1.21 > 1040.974 > 255.9 > 2 5 10 $$$$