46920279 -OEChem-05092416103D 48 50 0 0 0 0 0 0 0999 V2000 3.1006 0.7682 -1.9243 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1730 1.8556 0.2884 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3651 0.6762 -0.2166 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7979 -2.6707 0.1247 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0335 -2.5969 0.2251 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3424 -2.2933 0.2513 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8955 -0.3271 0.0586 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5840 -0.2281 0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3451 -0.9585 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2160 -1.5068 0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0480 -0.4141 0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9260 0.6123 -0.8499 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4481 -0.3682 1.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1322 1.3124 -0.8235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2088 -1.5620 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9965 1.1721 0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2871 -0.0723 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6545 0.3317 1.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1915 -1.1342 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7530 1.2415 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0277 0.4312 -0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5617 -0.8825 -0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1233 1.4930 -0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8318 1.8916 0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2857 -0.1285 -3.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0088 1.6662 1.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2512 1.6914 0.8541 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7742 0.6305 0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1976 -1.0155 2.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7682 -3.5737 0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4001 1.9685 -1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2780 0.1773 2.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3300 0.5178 0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9073 -2.1760 0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0587 2.0779 -0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2627 -1.7129 -0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4426 2.5287 -0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2262 2.1875 1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8071 2.6859 -0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2753 0.0133 -3.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1651 -1.1681 -2.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5277 0.0933 -3.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5236 2.0176 2.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3490 0.6283 1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9007 2.2843 1.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2942 0.8901 1.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9036 1.3918 0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6457 2.6091 1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 25 1 0 0 0 0 2 16 1 0 0 0 0 2 26 1 0 0 0 0 3 21 1 0 0 0 0 3 24 1 0 0 0 0 4 15 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 30 1 0 0 0 0 6 9 2 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 13 18 2 0 0 0 0 13 29 1 0 0 0 0 14 16 2 0 0 0 0 14 31 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 32 1 0 0 0 0 19 22 1 0 0 0 0 19 34 1 0 0 0 0 20 23 2 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 27 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > 46920279 > 1 > 1 4 21 18 9 6 17 7 10 13 2 3 14 5 15 20 19 12 8 16 11 > 36 1 -0.36 10 -0.24 11 -0.15 12 0.08 13 -0.15 14 -0.15 15 0.71 16 0.08 17 0.12 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 0.28 25 0.28 26 0.28 28 0.15 29 0.15 3 -0.36 30 0.27 31 0.15 32 0.15 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 5 0.3 6 -0.71 7 -0.55 8 0.05 9 0.23 > 8 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 donor 5 5 6 9 10 11 rings 6 17 19 20 21 22 23 rings 6 8 12 13 14 16 18 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 02CBF25700000001 > 96.5021 > 50.749 > 10 15 17967817133184709281 10162869 55 17530960332973195607 10693767 8 12678646139305187452 11408170 132 12895075098246823147 11409948 41 14620251711166665940 11724838 91 17967249836139204891 125118 31 17822858559883080373 12633257 1 15792010142941680506 12838862 33 18337375102782613925 13668630 136 9727636102899932641 13673619 4 12251893794632218814 13685833 64 8502652614650855499 14123256 34 9511462238348875613 14294032 229 18200313354840083711 15183329 4 11671782659518957527 15188451 53 12179846100198184133 15348495 7 14634880781201547061 1577012 14 18408315596953269187 15840311 113 18261109656486011322 16989713 51 17416392385390494311 17134984 74 14476953493449749309 1768 4 18341899585189519337 19302320 297 18040721393535685652 2026 5 10665213839691268433 20554085 129 17988349443439791562 20721686 146 18199468934990831356 21033648 29 18198609120970539592 21298829 104 18411139117471102449 21304304 249 8286196158869883249 21521239 73 12679195933799790604 22149856 69 18264230057991304067 23524908 199 17703516507020600292 23559900 14 9222936072163605647 23576562 1 16199282431541676825 24771293 8 18410571791172730285 25269216 80 16773218700699207549 3178227 256 14707205522627266640 3472631 163 18270963556982556372 34797466 226 17704075066974359557 351380 3 10519987058380716847 3711267 37 18130236952703001049 4073 2 18334016095055352715 445580 126 18335417958841210889 465052 167 8502372252318594802 5104073 3 18041001709245415851 5385378 56 18259980445154635314 5718773 13 8718824293417058393 5758199 1 18411981347899130643 57634706 306 15840689938377805600 58260988 587 11891636649818800894 5937810 71 17131841924522796185 59682541 35 18186525419446058201 59682541 52 16845300393160498294 6438161 24 10159693581990373065 9962374 69 10737580439571835241 > 517.23 24.49 2.28 1.39 25.08 0.77 -1.07 -20.95 6.16 0.5 0.4 -2.83 -0.21 -0.05 > 1114.323 > 285.6 > 2 5 10 $$$$