9906614 -OEChem-05052412453D 56 59 0 1 0 0 0 0 0999 V2000 -3.3752 0.2468 1.9109 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2872 0.4686 -0.9633 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3803 0.4865 0.8437 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0994 0.5058 -0.1962 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2304 -0.7441 0.1252 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1638 -0.6713 -0.5172 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8950 0.5749 0.0608 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3734 1.7381 0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4311 0.0956 0.4992 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3884 0.6350 -0.4182 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0667 1.8648 -0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1484 -1.9158 -0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5057 -1.3936 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3266 0.7199 -1.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9883 -1.9112 -0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0992 -0.6687 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0822 1.8530 0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3117 -1.9169 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4936 0.7792 -1.9555 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6462 0.8430 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5918 1.8677 0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3774 -0.6703 0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5886 -2.1745 0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2028 0.5607 0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0104 -3.2421 0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0395 2.0690 0.7963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0720 -0.7928 1.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0429 -0.5739 -1.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9322 0.4442 1.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3053 1.6810 1.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9271 2.6548 0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0484 2.1305 -1.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5328 2.7082 0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8723 -2.8203 0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1354 -2.1306 -1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3950 0.8408 -2.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8659 -0.1093 -2.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9102 1.6307 -1.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4678 -2.8615 -0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8625 1.8507 1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6856 2.7940 -0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5360 0.7691 -2.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9949 -0.0356 -2.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0516 1.7202 -2.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0166 2.6648 0.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8729 2.0634 -0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1533 1.1648 2.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8908 -1.5726 0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5435 -1.7816 0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5358 -3.2330 0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8330 -3.3495 -0.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3366 -4.0912 -0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4049 -3.3377 1.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4272 1.7864 1.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1921 2.7500 0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8303 2.5971 0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 47 1 0 0 0 0 2 20 2 0 0 0 0 3 24 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 28 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 13 1 0 0 0 0 9 20 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 19 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 23 2 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 18 2 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 22 2 0 0 0 0 17 21 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 25 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 26 1 0 0 0 0 21 24 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 M END > 9906614 > 0.6 > 1 2 > 23 1 -0.68 10 0.14 12 0.14 13 -0.28 15 -0.29 16 -0.14 18 -0.14 2 -0.57 20 0.45 21 0.06 22 -0.14 23 -0.3 24 0.49 25 0.14 26 0.06 3 -0.57 39 0.15 47 0.4 48 0.15 49 0.15 50 0.15 6 0.14 9 0.48 > 2.2 > 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 5 4 5 9 12 13 rings 6 10 16 17 21 22 24 rings 6 4 5 6 7 8 11 rings 6 6 7 10 15 16 18 rings > 26 > 6 > 0 > 0 > 0 > 0 > 1 > 4 > 009729B600000001 > 80.9372 > 40.692 > 10863032 1 18411142433285575015 10906281 52 18114479915377005996 11089746 13 17774996899470376848 11578080 2 17024856066768089854 12107183 9 17836933295695499403 12236239 1 17704067369923330117 12403814 3 17894347791780870445 12422481 6 18187357706202538156 12507557 5 18411699911097285449 12633257 1 18335697200471831578 12788726 201 17203051755501778849 13140716 1 18268149949286652640 13224815 77 18410578400383249151 13583140 156 18059571425434947169 13675066 3 18040442083311350545 14223421 5 18337670815575384694 14341114 176 18338239267318680074 14787075 74 18335982090190232962 14790565 3 18193564599897791340 15163728 17 15194182418003813673 15196674 1 18410857680684464498 15788980 27 17385722516969456565 15840311 113 18053674573505246313 15927050 60 16900748004055154492 1601671 61 18411419514410573544 17349148 13 17967816076395907288 17492 89 18409449150524131554 1813 80 17023192595294305007 18681886 176 18337389457048269552 19784866 9 18412262848455773450 200 152 18201431502398638927 20511986 3 18201141175230593489 20715895 44 18193554459442997685 21033648 144 18337103476291844975 21033648 29 18188469333817622348 21267235 1 18338525238820467210 21421861 104 18115019685297187386 21859007 373 17316188143694375181 22182313 1 17823126831153935524 23402539 116 18040710398286700660 23559900 14 18268429044857061214 335352 9 18339362967848651188 34797466 226 15626223575807319120 34934 24 18412540994484897159 350125 39 18268713977688048995 3545911 37 18408885122437946958 3633792 109 18338789006469774253 3680242 22 18335981965783602050 392239 28 18271529788011482296 4073 2 18260553341624436891 4214541 1 18409729586270866745 474 4 18411418436326140712 5104073 3 18335988584217818843 59755656 215 18409732829409109878 633830 44 18202003274378670212 9709674 26 18268995293313392791 > 517.46 11.81 2.65 1.12 1.47 1.27 0.27 -2.3 -2.53 0.38 -0.19 -0.32 -0.3 -0.12 > 1120.827 > 281.2 > 2 5 10 $$$$