54687586 -OEChem-04252413063D 48 50 0 0 0 0 0 0 0999 V2000 0.1722 -0.6105 1.7930 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3552 2.6442 -0.9559 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0218 0.4785 0.1175 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2683 -0.2119 0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3169 0.8180 0.8419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6353 -1.0693 -0.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5982 0.2194 1.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7741 -2.0635 -0.5977 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8033 0.2208 0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1288 -1.6483 -1.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5697 -0.2034 -0.9622 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1307 0.2061 0.8719 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0132 1.4078 -0.9079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3811 0.9797 0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0882 2.0900 -1.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3128 1.8683 -0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5949 0.6643 1.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5909 -0.1807 0.5887 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3579 -1.5452 0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7486 0.3995 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2828 -2.3296 -0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6735 -0.3847 -0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4407 -1.7494 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1008 -0.8960 1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5621 1.5386 0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8581 1.4181 1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7459 -1.6635 -1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8367 -0.4643 -1.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8844 0.8191 2.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4214 -0.7831 1.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8654 -2.3232 0.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5034 -3.0078 -1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5908 -0.4038 0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2098 1.2408 0.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1030 -1.8274 -2.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8976 -2.3243 -0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5213 -0.0745 -1.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8763 0.4845 -1.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9317 1.5757 -1.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0565 2.8099 -2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0662 1.6102 1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3487 0.1803 2.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0599 3.2025 -1.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4626 -2.0122 0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 1.4612 0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1018 -3.3923 -0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5751 0.0670 -1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1609 -2.3600 -1.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 16 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 39 1 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 15 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 20 22 2 0 0 0 0 20 45 1 0 0 0 0 21 23 2 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 M END > 54687586 > 0.8 > 3 17 10 15 22 11 19 20 31 9 30 18 13 25 4 12 24 7 6 23 5 8 29 14 16 28 21 26 2 1 27 > 24 1 -0.57 12 0.62 13 -0.04 14 -0.12 15 -0.15 16 0.08 17 0.28 18 -0.14 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.47 39 0.15 4 0.3 40 0.15 43 0.45 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 > 4.6 > 4 1 1 acceptor 1 2 donor 6 18 19 20 21 22 23 rings 6 3 12 13 14 15 16 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0342776200000003 > 61.3886 > 20.297 > 10906281 52 17896042220941308344 11315621 136 18190743239542890062 11796584 16 17632300107079636647 12107183 9 17770793316208994985 12166972 35 18271804666388125737 12236239 1 18341614845641868449 12553582 1 18040710359753314698 12596602 18 16988842795823766146 13009979 54 18343029925691521569 13103583 49 17561092375294637115 13167823 11 18060698415915446739 13533116 47 18130499859659357515 13583140 156 16988264473860548160 13914758 101 17774716481904745685 14251757 52 11819259029019366671 14251764 30 17773887402639756630 14347332 77 17971751074194095258 14840074 17 18410859845395779831 15183329 4 18343016675427418663 15475509 8 18189341182039612053 15537594 2 18335423435083100146 15788980 27 16415478272569396785 15848702 151 18409446994576109937 17349148 13 14045738244540046385 17357779 13 17821445755237412620 17492 89 18122343742693092439 17818456 19 18131636673225961409 17857418 61 18131068234019570511 17959699 21 11458424622007173839 1813 80 18186799175485725412 18222031 100 18335976515079920744 18643901 69 18270973328223423094 19141452 34 18342458131952064011 19489759 90 16487257660480547683 19784866 240 18202849850396145167 20567600 75 16271933679109032148 20645477 70 18042114513443141661 20871999 31 17677052339438597716 21150785 3 12107787450247323651 21267235 1 18335143116132528419 21637258 2 17988634169316062074 21641784 216 16443625688435722204 22182313 1 17604408791349717156 22950370 63 18413110537355360750 23522609 53 18056227771857644576 23559900 14 17988349477498453121 23569943 247 18192712237362169283 2838139 119 11602826813052233718 2871803 45 18187363199724263586 2916195 48 8430317943788437623 3004659 81 18343297080556281130 314173 85 18260824899511085233 34797466 226 14346086290812318866 3633792 109 18340473544119426597 392239 28 9655281701179101975 4072396 5 14548738387029041745 46194498 28 17822847701276802396 465052 167 16056881338526028816 5081480 168 16515963757065761869 5104073 3 16988563554478066947 5207 123 18411416211105963158 543368 44 11241975888956823871 559249 180 18059856139096788151 59755656 215 18201719488624807231 633830 44 17603861256460551985 960060 61 18333454248702128694 9971528 1 18410288146562295200 9981440 41 17185307089787441505 > 456.61 13.79 2.27 1.34 2.54 0.11 0.17 7.04 -1.61 -1.24 -0.93 0.56 -0.21 -0.74 > 961.332 > 253.8 > 2 5 10 $$$$