6741 -OEChem-05092420393D 57 60 0 1 0 0 0 0 0999 V2000 3.1525 0.1126 1.9964 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1145 -1.8609 -1.7648 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 0.4341 -0.6874 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2265 -1.8372 0.3625 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8974 -0.9921 1.6932 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0238 0.0136 -0.1866 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0057 1.0881 0.2551 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3642 0.9536 -0.4276 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9714 -0.4447 -0.0670 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2606 0.4863 0.6258 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4427 -1.3606 0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0281 -1.6066 -0.3698 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7821 2.3938 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4352 -0.6224 -0.6345 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2244 2.0272 0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2973 2.0967 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7168 1.9469 -0.5541 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3495 0.0638 -1.7052 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2690 0.5821 -0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5642 -0.1055 0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5097 -0.6814 -2.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0163 -1.9404 -0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5528 3.1678 -0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3775 0.4385 0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9817 -1.3932 0.8592 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1170 -2.0739 0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8795 -0.8862 1.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8214 0.9708 1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2443 1.0391 -1.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0726 -0.4484 1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3798 -1.4509 1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1115 -2.1552 -0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3378 -2.5318 0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 3.1873 0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7569 2.7558 -0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9149 2.4273 -0.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4701 2.5074 1.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8787 3.0536 -0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3382 2.1413 1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6622 1.9797 -1.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9018 -0.8316 -2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4754 0.1496 -2.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 0.9255 -1.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1780 -1.6455 -2.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5445 -0.5544 -2.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9171 0.0994 -2.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5094 -2.8558 -0.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8147 0.6116 2.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0301 -1.0379 -2.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0950 4.0891 -0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5634 3.1127 -0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6310 3.2615 0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9591 1.2838 0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2440 -2.1726 0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0942 -1.2537 1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4785 -3.0489 0.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8954 -1.1783 0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 48 1 0 0 0 0 2 12 1 0 0 0 0 2 49 1 0 0 0 0 3 20 2 0 0 0 0 4 25 1 0 0 0 0 4 57 1 0 0 0 0 5 27 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 29 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 30 1 0 0 0 0 10 15 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 19 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 24 2 0 0 0 0 20 25 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 26 2 0 0 0 0 22 47 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 27 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 M END > 6741 > 0.8 > 1 2 > 22 1 -0.68 10 0.34 12 0.28 14 0.28 17 0.14 19 -0.28 2 -0.68 20 0.45 22 -0.29 24 -0.14 25 0.34 26 -0.14 27 0.54 3 -0.57 4 -0.68 47 0.15 48 0.4 49 0.4 5 -0.57 53 0.15 56 0.15 57 0.4 > 3.4 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 5 6 7 10 13 15 rings 6 14 19 22 24 26 27 rings 6 6 7 8 9 11 12 rings 6 8 9 14 16 17 19 rings > 27 > 8 > 0 > 0 > 0 > 0 > 1 > 9 > 00001A5500000001 > 92.8122 > 61.004 > 10319926 262 18339067208227517184 12035758 1 17917423212570084954 12107183 9 17683795515291713000 12236239 1 17748830704767619916 12403259 226 18339916125298301425 12403259 415 18131627898539502856 12403814 3 18272649086991193453 12422481 6 18273221884761539411 12553582 1 18337944688180503833 12596602 18 17603308167340670056 12633257 1 17346600823906439705 13009979 54 18041287590589488068 13073987 5 18334010588901341480 13140716 1 18196938983855366345 13224815 77 18340762736561589141 13583140 156 17678432312129933781 13675066 3 18130782382407784344 13726171 33 18196681599135123524 14178342 30 18337115544981615237 14223421 5 18411143502737674085 14341114 176 18333453165869067218 14420673 8 18265895744555266098 14955137 171 18343590641818817640 15196674 1 18410289212125459176 15209289 33 18259983790290262307 15685185 35 16957059407085916236 15788980 27 18408036303919879366 16945 1 18410283739967592871 17349148 13 17917428752539650934 17492 89 18336541728607811498 17844677 252 18407764733338421200 1813 80 17385725859007751805 18927931 339 18411418397381668247 19591789 44 18411133662656375478 200 152 13190334699758575139 20261772 1 18272088344060215955 20739085 24 18337963414291006253 20775438 99 11895025511958994697 21033648 29 17702924977474018312 21267235 1 18409173186686014266 22182313 1 17987809492281418007 22950370 63 18333733524570992712 23402539 116 18059278882538550476 23522609 53 18120127010770674116 23559900 14 18338791217544182744 312423 11 17967821569158341445 335352 9 18339637845761246717 350125 39 18410860979188004625 392239 28 18263097629460066235 4340502 62 14908191875438481527 460360 51 17984155772467074698 465052 167 18335429001128243482 5104073 3 18411410692653490320 5265222 85 18271812358969679494 57724786 102 16343131554508324288 59755656 215 18334574603521738671 7097593 13 17825654565658403323 > 526.3 11.41 2.67 1.37 4.65 1.2 -0.3 -3.67 4.06 -1.34 0.03 -0.37 -0.43 0.38 > 1135.632 > 284.8 > 2 5 10 $$$$