70020190 -OEChem-05122404543D 50 52 0 0 0 0 0 0 0999 V2000 0.8332 -1.7022 -0.4192 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0093 2.9720 -0.2021 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4513 0.4311 -1.7722 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1962 2.2516 0.0682 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1961 -2.5729 -0.1681 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9076 0.2158 0.5280 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6521 -0.1458 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1227 1.1651 0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5676 -1.2150 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2164 -0.3829 -0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3505 0.6461 -0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8325 2.0552 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4973 1.3753 0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9259 -0.9907 0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0874 0.4231 -0.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3906 0.3050 0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6917 3.6150 0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3295 -0.0162 0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8239 -3.3699 0.9793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1801 -3.1662 -1.4865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3581 0.2284 1.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9880 0.5498 -0.7553 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0355 -0.8054 1.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0586 -0.4626 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3526 0.3266 -0.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4000 -1.0285 1.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5176 -0.7015 -0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9089 2.3710 0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6314 -1.8171 0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4476 0.4872 0.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8824 4.3482 0.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1524 3.7059 1.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4146 3.8493 -0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2046 -4.2272 0.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2549 -2.7840 1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7210 -3.7532 1.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5716 -4.0761 -1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1976 -3.4338 -1.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7734 -2.4757 -2.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1282 -1.7462 -0.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0590 -0.7911 2.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1113 0.5919 2.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4918 0.8864 1.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5109 1.2324 -1.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5468 -1.2734 2.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8584 0.7846 -1.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9382 -1.6497 1.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6721 -1.5878 -0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0267 -0.8535 0.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9961 0.1566 -0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 40 1 0 0 0 0 2 12 2 0 0 0 0 3 15 2 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 4 17 1 0 0 0 0 5 9 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 6 21 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 13 16 2 0 0 0 0 13 28 1 0 0 0 0 14 16 1 0 0 0 0 14 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 25 1 0 0 0 0 22 44 1 0 0 0 0 23 26 2 0 0 0 0 23 45 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > 70020190 > 0.8 > 1 10 8 7 4 3 5 6 9 2 > 35 1 -0.53 10 0.05 11 0.03 12 0.62 13 -0.15 14 -0.15 15 0.62 16 -0.15 17 0.3 18 0.12 19 0.37 2 -0.57 20 0.37 21 0.3 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 0.14 28 0.15 29 0.15 3 -0.57 30 0.15 4 -0.48 40 0.45 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.84 6 -0.48 7 0.03 8 0.12 9 0.1 > 4 > 7 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 cation 6 18 22 23 24 25 26 rings 6 4 7 8 10 11 12 rings 6 7 8 9 13 14 16 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 042C6C5E00000001 > 129.148 > 35.544 > 10 15 18261383508159983904 10366900 7 18188223030622666298 10411042 1 18195809558029001606 10673678 19 17750813227502165732 114674 6 18260832583540140906 11595378 159 16271932558407450187 11796584 16 17095244743624977123 12107183 9 17839191714417940569 12236239 1 17561083626805165189 12516196 113 18410572877529943177 12553582 1 18341601591420168390 12596602 18 17346599707151736963 13140716 1 18195519514570962328 13402501 40 18186239545541965482 13533116 47 18342740723878494371 13540713 4 18053653691157319404 13544653 18 18262244326294046829 13583140 156 18339363075776734183 1361 2 18413108346764622275 13617811 41 15791728599482967815 13685833 64 18333453149385640651 14386348 63 17967534562458652835 14790565 3 17253440509551073788 14863182 85 18411708677669037846 15183329 4 18186796942825151657 15250474 111 18058719351453528439 15483637 11 18048880985384824427 15664445 248 16805327699514572308 15927050 60 17764309836155046404 17349148 13 17561086904054908277 17492 89 18122903119196761142 17844677 252 18412267220827841821 1813 80 18059306348321522316 19377110 9 17561095704680522019 1979834 28 18272927224599181578 200 152 18273213097622448665 20157964 124 18412263977863477497 20511986 3 17774708844819780021 20645477 70 18410855442953846846 21033650 10 16154837803895890533 21197605 99 18122069968313454707 21267235 1 18341332206955685430 21279426 13 18189047595809060349 21285901 2 17822007579851172716 21344244 78 18060126622566373976 21623969 137 18409165515193987126 22224240 67 18270955856332983184 23557571 272 17313096441455869541 23559900 14 17968096473394128245 23569914 152 17252542866435220543 23569914 2 8768946029376611163 239999 70 18187083966472405722 255183 451 17986120612953183654 3004659 81 17749108876967123418 3178227 256 18410291454388583832 33824 294 18409729556506906026 3421961 26 18410011031050970072 345986 75 17917706847081837777 3633792 109 18410851046062343899 4073 2 18115029714225145363 4340502 62 18342736342574431070 46194498 28 17821729467939726773 465052 167 18187080668106191176 5104073 3 18269832012913836721 5283173 99 17896312532976107717 5309563 4 18267869380695851374 59755656 215 18334014982442122346 70251023 43 18126010365058768550 8988823 20 18410009944529739175 > 523.1 14.14 3.17 1.17 21.21 0.09 0.07 4.17 0.5 -5.5 -0.13 0.67 0.37 0.93 > 1131.86 > 288 > 2 5 10 $$$$