442972 -OEChem-03292404113D 71 76 0 1 0 0 0 0 0999 V2000 2.8567 -0.0835 0.8415 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1257 1.0015 0.0081 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9059 0.0264 -1.1246 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5383 -0.0692 -0.4654 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9210 -0.9892 0.5948 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6092 -1.3985 -0.0710 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8382 0.6237 0.0400 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2796 -0.7028 -0.3584 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1505 -0.0935 -0.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3554 0.7961 -0.9243 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4307 -1.9906 0.8655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4699 -0.8124 -1.3952 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7497 -2.0900 0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1490 0.2519 -0.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8761 -2.1302 0.9274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4949 0.1503 -0.7868 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7378 -0.4288 0.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2748 -0.0823 0.6918 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5652 1.2310 -1.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2919 -1.6465 1.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5430 1.7410 1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1797 -0.0398 0.9401 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9994 1.6736 -0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9821 0.9873 1.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8239 0.5278 -0.3228 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0495 -2.2180 -1.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5411 1.6234 -1.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4762 0.9773 1.1333 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6821 1.0442 -0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2129 2.1196 1.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8154 -0.7026 -1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7075 -0.4255 1.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8107 -2.1049 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2584 1.7084 -0.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4575 1.0583 -1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1148 -2.9858 1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5592 -1.3746 1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1601 -0.4617 -2.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4824 -2.5826 0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5776 -2.7400 -0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5518 -2.6152 1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8597 -2.8970 0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1774 1.1662 -1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6404 -1.0686 1.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6015 0.4911 -2.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9975 2.0847 -1.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9831 -2.3537 1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9481 1.3760 1.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0018 2.5758 0.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4591 2.1661 1.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7773 -0.8920 1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2342 0.6949 1.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0100 2.5356 -0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4702 2.0274 -1.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8431 0.8000 2.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5340 1.9697 1.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9416 -0.2640 -1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3103 -2.8796 -2.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9011 -2.1831 -2.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3945 -2.6782 -0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1220 2.1518 -0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6827 2.2585 -1.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1331 1.5546 -2.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0329 0.1555 -2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9081 0.0322 1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4157 2.0413 -0.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7438 0.8952 -0.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2829 2.0888 1.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8258 3.0939 1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1018 2.0481 2.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0295 1.7165 0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 18 1 0 0 0 0 2 25 1 0 0 0 0 2 71 1 0 0 0 0 3 16 1 0 0 0 0 3 29 1 0 0 0 0 3 64 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 5 32 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 33 1 0 0 0 0 7 17 1 0 0 0 0 7 19 1 0 0 0 0 7 21 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 10 1 0 0 0 0 9 14 2 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 16 1 0 0 0 0 12 26 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 27 1 0 0 0 0 15 20 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 17 20 2 0 0 0 0 17 22 1 0 0 0 0 18 24 1 0 0 0 0 18 44 1 0 0 0 0 19 23 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 25 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 25 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 28 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 M END > 442972 > 0.8 > 2 1 > 21 1 -0.56 10 0.14 14 -0.28 15 0.14 16 0.27 17 -0.28 18 0.28 2 -0.68 20 -0.29 22 0.14 25 0.28 27 0.14 29 0.27 3 -0.9 47 0.15 6 0.14 64 0.36 7 0.14 71 0.4 8 0.42 9 -0.28 > 2.8 > 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 cation 1 3 donor 5 1 8 12 16 18 rings 5 4 5 6 9 10 rings 6 3 16 18 24 28 29 rings 6 4 5 7 15 17 20 rings 6 6 8 9 11 13 14 rings 6 7 17 19 22 23 25 rings > 30 > 10 > 0 > 0 > 0 > 0 > 1 > 1 > 0006C25C00000002 > 77.6424 > 56.071 > 10 15 17749112209487452068 10162869 55 18113896096747238631 10319926 262 18042121114718328577 10816530 90 18041294244169056868 11181472 205 16629136351948642513 11646440 116 18412271644037664505 11719270 70 18040434369497774738 11991303 11 15195274356998248413 12166972 35 14476955696815522699 12236239 1 16660364796716401678 12516196 113 18410576175970303541 12616971 3 15574716906385866318 12730499 353 18131075931160374686 12838862 33 18040985242825735357 13533116 47 17987803999013484478 13540713 5 17388828762483931558 13560911 43 17530688714873063645 13668630 136 10809341135400600737 13685833 64 11530478922163725848 14028597 1 16226037860590539505 14251764 18 16877663478562870221 14341114 328 17095524011167916666 14466204 15 17967813846833295916 14849402 71 16515976985634053412 15142383 8 15502365712662409046 15183329 4 17676491631653218869 15238133 3 17385729097244352574 15461852 350 18201437029926727119 15510800 12 11747475213387609992 17980427 23 17822291339977702174 18335252 98 17775285006446441415 18608769 82 18261118508719862667 19377110 9 16370725937479276068 20511986 3 18113889443009706947 20554085 129 18335692841000833787 21033648 29 18270386317709838928 21033650 10 12463030855686399307 21130935 74 18336267847497790643 21150785 3 16271924921902752565 21792934 111 18041269963858601254 22149856 69 18116171995300681313 22224240 67 18334851736101461586 23198884 109 15267344037252662865 23516275 100 17987786532026051816 23559900 14 18335986445672205741 23576562 1 13829265338691399785 24771293 8 18337383963405601988 2838139 119 16917348160656228928 3004659 81 17386018260122709942 34797466 226 17060625481910973932 350125 39 17967820474226342485 3545911 37 18335426746855884391 4093350 32 17988929916479725263 4098825 35 15913058564550545481 4258327 124 16916499392818139669 4340502 62 18408039602929730814 4403749 210 17914607496293230034 44249763 50 18270672172883524830 504579 68 14979959181174169708 5104073 3 18188493471353991211 58902169 19 15841547496516899752 59682541 35 18334580170452839473 > 600.67 19.53 2.13 1.5 1.47 0.54 0.06 -10.42 3.58 -0.4 0.24 -1.49 -0.2 2.72 > 1297.312 > 328.3 > 2 5 10 $$$$