441893 -OEChem-09272321043D 73 78 0 1 0 0 0 0 0999 V2000 3.5114 0.9105 -0.3382 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9827 -0.3061 1.1015 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6602 -2.4619 0.2820 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9618 0.9988 0.2079 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6062 -0.8620 -0.0900 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0143 0.5037 0.3246 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0298 -0.7495 0.5326 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4028 0.7405 -0.2038 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3572 0.7583 0.4824 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3537 -0.3892 0.3018 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1215 1.4832 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2752 -1.9399 0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2226 -1.4058 -0.1721 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7460 -1.8099 0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8261 -0.2041 -0.2761 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2906 -0.2931 -0.1557 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6403 -1.0709 -1.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9224 2.1107 0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2541 1.2732 -0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8282 -1.0730 0.5631 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6331 -2.7200 0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2883 -0.4395 -1.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3947 2.2757 0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8860 -0.6077 -1.7713 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7181 1.5865 -0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3053 -0.7437 0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5985 0.7355 0.5240 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3854 0.6198 -1.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0325 0.6160 0.1539 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9540 0.7316 1.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0631 1.7323 0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0578 0.5270 1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9884 -1.0487 1.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3856 0.7441 -1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6004 1.1232 1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4267 -0.2506 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1821 1.6650 -1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9965 2.4546 0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2297 -1.8636 1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0958 -2.9403 0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9868 -1.6211 -1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8256 -2.1323 -0.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3151 -2.5338 0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3150 -0.3692 -2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9714 -2.0868 -1.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3386 -0.9507 -2.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4095 2.8959 -0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6902 2.2820 1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6159 -0.9304 1.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5163 -3.1406 -0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8636 -2.5951 1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8237 -3.4534 0.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7784 -0.3500 -2.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7628 -1.4275 -1.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7662 3.2950 0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1880 -0.0216 -2.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6519 -1.6646 -1.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8824 -0.4512 -2.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9344 2.6464 -0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9907 1.4270 -1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9365 -1.3401 0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6136 -1.0627 -0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4406 1.0026 1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1395 0.4254 -2.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9572 1.6071 -1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5430 -0.3479 0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4043 0.6320 2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4529 1.7065 1.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2487 -2.9574 0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8447 1.6295 -0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6007 2.7178 0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5446 1.7029 1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1220 1.9453 0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 30 1 0 0 0 0 3 20 1 0 0 0 0 3 69 1 0 0 0 0 4 27 1 0 0 0 0 4 73 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 10 14 1 0 0 0 0 10 15 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 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 16 1 0 0 0 0 13 21 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 15 24 1 0 0 0 0 16 22 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 23 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 23 2 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 28 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 27 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 27 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 28 29 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 M END > 441893 > 0.8 > 1 > 17 1 -0.56 15 0.14 16 0.56 18 0.14 19 -0.28 2 -0.56 20 0.28 23 -0.29 25 0.14 27 0.28 3 -0.68 30 0.28 4 -0.68 55 0.15 69 0.4 73 0.4 9 0.28 > 3 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 5 1 7 9 13 16 rings 5 5 6 7 9 11 rings 6 15 19 20 25 26 27 rings 6 2 16 22 28 29 30 rings 6 5 6 8 10 12 14 rings 6 8 10 15 18 19 23 rings > 31 > 12 > 0 > 0 > 0 > 0 > 1 > 1 > 0006BE2500000001 > 109.6953 > 61.312 > 10 15 18186520999397131217 10290309 65 18263922142948420919 10411042 1 17905046212109167571 10906281 52 18341065046202944083 11135926 11 18187354420157430966 11181472 205 15840726062862474481 11315181 36 17968094253054031925 11488393 25 16986891033746118982 11578080 2 16915639596584807538 11963148 33 18335978761417512210 12166972 35 17531250594661885501 12236239 1 17531247248829074578 12403259 415 18060131050688237648 12516196 113 18344146990223122512 12788726 201 17917152684636804752 12838862 33 18337093627457561637 13073987 5 18335139743707618274 13533116 47 18336826377528794466 14251764 18 18040434407977952194 14341114 176 18337675222227673947 14394314 77 18341899533265621329 14849402 71 18042410290962434212 14856354 85 18260555558555607151 14933364 13 18413390929657492961 15131766 46 14403462196674104344 15183329 4 18334859415476541457 15196674 1 18337671910438734131 15419008 47 17846495937507401424 15461852 350 16845566540121596333 1577012 14 18334570244071651058 15849732 13 18131353029275150180 16087824 20 18337955572831217289 18335252 98 18334582343406013379 18608769 82 18410293648473085899 18681886 176 18411132580140338689 19377110 9 17748822999564525616 20105231 36 18130238111183218383 20511986 3 17968085396140617967 21033648 29 17774424084425034826 21267235 1 18410017676293739851 21792961 116 17846788391216078274 23402539 116 18411695504687576183 23559900 14 18342170106981734113 23569914 152 16622376399304599212 23576562 1 16987700446619784985 24771293 8 18128520752242835408 3004659 81 18261115183861391332 335352 9 18410572895390509013 34797466 226 17775569732618306428 34934 24 18411695487761213242 350125 39 18409448093935192185 3545911 37 18410856546786724648 4073 2 18186526513660918522 4093350 32 17417816102022513286 4325135 7 18334580135217693220 4340502 62 17240482494703189338 5104073 3 18268145366355822066 5758199 1 18409731754986596025 59755656 215 18343024359034019799 59755656 520 16950281836585100411 > 614.49 19.78 2.26 1.08 6.58 0.43 0.33 -6.77 -0.99 -0.67 -0.25 0.62 0.16 0.22 > 1325.236 > 336.2 > 2 5 10 $$$$