68416090 -OEChem-04252421383D 42 45 0 0 0 0 0 0 0999 V2000 0.3879 -0.5629 -0.0495 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7674 3.2376 0.1636 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6079 0.5859 0.0411 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.7698 -1.1744 -0.0389 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5967 1.6598 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3168 0.8781 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9271 -0.7592 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9982 2.9263 -0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8272 2.2162 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7925 -1.5617 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2029 -1.3520 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4749 2.5279 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8842 -2.9616 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5895 1.5671 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2993 -2.7472 0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1564 -3.5391 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1049 1.1403 -1.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1302 1.0831 1.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7017 -0.2540 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1610 0.2299 -1.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1863 0.1727 1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3337 -1.6890 1.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3125 -1.6239 -1.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8595 1.8095 1.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4951 1.3857 -0.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6811 3.7698 -0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8150 2.8219 -1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1084 -0.7560 0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7785 3.5709 0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9966 -3.5847 -0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2789 -3.2170 0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2529 -4.6215 -0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6952 1.5107 -2.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7396 1.4079 2.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5264 -0.0710 -2.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5721 -0.1739 2.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1512 -2.3930 1.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7551 -0.8821 1.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5826 -2.2353 1.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1361 -2.3327 -1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5526 -2.1438 -1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7194 -0.7855 -1.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 19 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 8 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 12 2 0 0 0 0 10 13 2 0 0 0 0 11 15 1 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 13 16 1 0 0 0 0 13 30 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 20 1 0 0 0 0 17 33 1 0 0 0 0 18 21 2 0 0 0 0 18 34 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 M CHG 1 3 1 M END > 68416090 > 0.6 > 1 2 > 32 1 -0.08 10 0.04 11 -0.15 12 -0.18 13 -0.15 14 0.03 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.1 2 -0.36 20 -0.15 21 -0.15 22 0.37 23 0.37 28 0.15 29 0.15 3 -0.18 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.84 5 0.51 6 0.33 7 0.33 8 0.28 9 0.12 > 2.6 > 6 1 2 acceptor 1 4 cation 5 1 3 6 7 10 rings 6 14 17 18 19 20 21 rings 6 2 3 5 6 8 9 rings 6 7 10 11 13 15 16 rings > 23 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0413F25A00000001 > 87.8137 > 30.583 > 10622 236 17700950362556416639 108634 29 17605001496878594635 114674 6 18260829327627753026 11828532 37 14787438286208451571 12107183 9 18126298441579328089 12403259 226 18261671467856374412 12553582 1 18123478180825614190 12596599 1 17916320345966130603 12596602 18 16988286516080805153 13009979 54 17845382054854871978 13140716 1 17909823568065622064 13533116 47 18342458192714446707 13544653 18 18335144133158867934 138480 1 18410573968378147108 13911987 19 17901679476559146332 14117953 113 18057040208229422263 14429380 30 18264209119440855162 14767858 380 18263383455491660574 14787075 74 18187657851729365914 14790565 3 17688316006762389677 14844126 61 17109312702876711218 14863182 85 18190749815475346100 15352361 1 18338515227346600315 15475509 84 17987812795650112297 17134984 74 17837471305470762751 17138139 8 17196838699003566727 17492 89 18411418388913130555 17974551 9 14472195670387286842 19141452 34 17981611463795198785 19319366 153 17983010343038248804 19591789 44 17977674430889563068 19930381 70 18409449176477869611 20028762 73 18201717414119232422 20291156 8 18268990890839740030 20645477 70 18261385689269964881 20775530 9 18263083227812340207 21033650 10 16153699878803383629 21197605 99 17831590038789929683 21285901 2 17749655398876619845 21421861 104 18128840623851937233 221490 88 18336265656652194004 22393880 68 17822561716906475799 23379529 103 17479745914332997814 23559900 14 18336817602899714761 23598288 3 17632295632214532013 27216 239 10807060757132718069 312423 11 18342188734233407733 314194 84 18269836570464954795 33824 294 18337673143168350560 3421961 26 18411138043354277481 345986 75 17846786217424693457 3882209 13 17180771123487306067 392239 28 17344598600774606938 46194498 28 17604704625034451701 463206 1 18338796827178250771 5104073 3 18342175522924529609 5309563 4 18339642243881727375 5486654 36 18265906761114121483 56633871 153 17910965642924621075 59682541 52 18196060401598930589 6433294 58 18337111279884158451 6669772 16 18196664106365752052 7970288 3 18266739078226542794 9709674 26 18333452045225507347 > 461.35 10.11 4.03 1.02 8.71 0.17 -0.01 7.68 -0.14 -4.52 -0.1 1.39 0.06 -0.17 > 1006.55 > 254.3 > 2 5 10 $$$$