24871512 -OEChem-05092401163D 53 56 0 0 0 0 0 0 0999 V2000 -5.8120 0.9120 0.0410 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8269 -1.7282 0.7701 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3704 1.0473 1.3677 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6362 0.5976 -1.1046 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2187 0.1341 -0.5567 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9049 -0.7267 -0.4083 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5105 -0.2018 0.1036 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6376 0.2351 -0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8666 -0.9529 -0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7480 1.5444 -0.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3903 0.5496 1.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3575 -1.0555 -0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2393 1.4316 -1.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8829 0.4410 1.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4433 0.2476 -1.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0874 -0.7420 1.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9692 1.7425 0.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4182 -0.8547 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9574 -1.6186 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5871 -1.1386 1.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0243 -1.7895 -1.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4710 0.0909 1.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9110 -0.5547 -1.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9014 2.3895 -0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3669 -1.8728 -0.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1635 2.3961 -1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5532 0.6963 2.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1898 -1.2265 -1.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9739 -1.9442 -0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7366 2.3630 -0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0679 1.3148 -2.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4782 -0.3792 1.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3732 1.3509 1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5233 0.3217 -1.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3061 0.1024 -2.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6945 -1.5997 1.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1613 -0.6854 1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0409 1.8430 0.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4911 2.6731 1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7853 0.8099 -1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1486 0.0732 -0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4957 -2.5972 0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2014 -1.9502 1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8129 -0.9163 2.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5560 -2.0239 -2.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6583 -2.6458 -0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9457 0.3358 2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8529 0.9402 0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3287 0.2846 -1.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6994 -0.7910 -1.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6325 3.1908 -0.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2555 2.6545 0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3371 2.2690 -1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 24 1 0 0 0 0 2 18 2 0 0 0 0 5 8 1 0 0 0 0 5 18 1 0 0 0 0 5 40 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 41 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 25 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 10 26 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 20 22 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 23 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 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 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 M END > 24871512 > 0.8 > 2 40 15 33 42 45 24 47 18 46 57 55 28 38 39 41 16 56 35 22 9 58 51 43 6 50 17 21 29 53 48 32 10 52 27 54 5 37 49 30 44 36 25 23 31 34 13 26 19 14 11 20 8 12 3 7 1 4 > 15 1 1.33 18 0.69 19 0.3 2 -0.57 22 0.36 23 0.36 24 0.11 3 -0.65 4 -0.65 40 0.37 41 0.37 5 -0.73 6 -0.73 7 -0.85 8 0.3 > 7.4 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 6 7 19 20 21 22 23 rings 6 8 10 11 13 14 17 rings 6 8 9 10 12 13 15 rings 6 8 9 11 12 14 16 rings 6 9 10 11 15 16 17 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 017B825800000002 > 45.4341 > 63.348 > 10 15 16950287325510846229 10014705 185 18201438107931934355 10447042 23 13110963124028289980 11089746 13 17989202637938338562 11135609 149 16125855743130708700 11135609 99 10015589377059269884 11405975 8 17749672986192508082 11552529 35 17096943579115704643 12236239 1 18413387648555959223 12596602 18 16587746438911359809 12616971 3 17822283613236304526 12633257 1 15936419952683288195 128620 24 11743845754766679762 13167372 99 18335983081963694260 13533116 47 17916871209860930462 13685833 64 10879985879246756405 1420 363 8646768902396510341 14251758 9 18260551099645927910 14341114 176 15285357314506850206 14461889 52 8285904754165706492 14528608 73 17275102846805881567 15142383 8 16877935023680824340 15183329 4 17346883334312978137 15348495 7 16443634592013897025 15788980 27 18408886260651934946 15799311 1 13984672420757742761 17844677 252 18261681487851629998 17857418 61 10303813176887291133 1813 80 8935004793144507258 18222031 100 11600007660890719402 19377110 9 12901554571687354166 200 152 11743840266194244207 20281389 69 18408319982552604845 20511986 3 17917415536946744038 21033648 29 18341608269508751472 21150785 3 12607403325920981872 21623969 137 13045943503724947976 22061861 79 16272212985153677717 23198884 109 17132115732802917109 23522609 53 9870627719016002163 23559900 14 17060053774361071402 239999 70 10665227043184697816 268830 7 17968087689911370476 2767999 5 18342454833686160713 2838139 119 18271520914878242409 29717793 49 15267069133639224972 300161 21 18272931656783826270 312425 54 13912604931785499293 34797466 226 16199872881109923193 351380 3 8718827578956308809 4325135 7 10591756597779033162 465052 167 11241965971739966784 5104073 3 17531523312595405296 5283173 99 17489588927028626033 542803 24 18334012804492542831 57724786 102 17749397021917561388 59682541 52 17131832010941184733 59755656 215 18271812268110916302 59755656 520 18113900464154556587 633830 44 18187645846958267526 7495541 125 8574711287105545662 > 465.21 17.04 1.89 1.41 12.94 0.36 -0.2 7 0.4 0.76 0.15 -0.27 0.03 -0.25 > 971.468 > 266.8 > 2 5 10 $$$$