2630150 -OEChem-04232402363D 50 52 0 0 0 0 0 0 0999 V2000 0.3709 -2.6936 0.0711 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4646 -0.4833 -0.7297 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2945 1.8101 0.3157 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0248 1.8151 0.6382 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3563 -2.8429 0.4242 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3116 -0.7295 0.5356 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8530 0.7941 -0.9964 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2972 0.4348 1.0686 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8560 1.3034 -0.2677 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5108 1.0803 0.9944 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3102 -1.0020 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1264 -0.2443 0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6498 -0.5025 -0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0369 -2.3503 -0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0031 -1.0387 0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1319 -0.1235 -1.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4690 -0.3961 0.9821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9655 -3.4759 -0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 1.1868 0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2525 0.4682 -0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4333 0.3618 -1.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7704 0.0893 0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3941 -1.6260 0.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6439 0.9864 -0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7132 -0.9328 0.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3108 3.2331 0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7336 3.7294 0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9489 0.2882 -0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8916 0.8607 -2.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5061 -0.1995 -2.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1086 -0.6866 1.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7251 -3.5362 0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4765 -3.3365 -1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4582 -4.4459 -0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5105 0.2580 0.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7978 0.6525 -2.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3994 0.1663 1.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7180 1.7052 -1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9633 1.5072 0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3352 0.1600 -0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5544 -0.0420 1.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3619 -1.6209 1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9270 3.4910 1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6775 3.6927 -0.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1372 3.4614 -0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3826 3.2631 1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7828 4.8155 0.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8107 1.3602 -2.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8708 -0.1574 -2.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0255 1.4302 -2.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 25 1 0 0 0 0 2 28 1 0 0 0 0 3 19 1 0 0 0 0 3 26 1 0 0 0 0 4 19 2 0 0 0 0 5 23 2 0 0 0 0 6 15 1 0 0 0 0 6 23 1 0 0 0 0 6 35 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 28 2 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 15 2 0 0 0 0 12 19 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 16 21 1 0 0 0 0 16 30 1 0 0 0 0 17 22 2 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 25 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 M END > 2630150 > 1 > 1 60 47 53 38 54 50 57 30 43 58 20 52 55 13 24 59 40 33 36 44 48 26 8 16 46 45 39 49 11 15 42 37 18 51 10 21 17 29 2 23 22 34 4 12 41 56 3 9 27 31 32 35 7 14 5 25 6 19 28 > 32 1 -0.08 11 -0.05 12 -0.09 13 0.05 14 -0.14 15 0.1 16 -0.15 17 -0.15 18 0.18 19 0.81 2 -0.29 20 -0.14 21 -0.15 22 -0.15 23 0.57 24 0.14 25 0.29 26 0.28 28 0.24 29 0.26 3 -0.43 30 0.15 31 0.15 35 0.37 36 0.15 37 0.15 4 -0.57 5 -0.57 6 -0.49 7 0.31 8 -0.34 9 -0.42 > 9 > 7 1 4 acceptor 1 5 acceptor 1 6 donor 3 7 8 28 cation 5 1 11 12 14 15 rings 5 7 8 9 10 28 rings 6 13 16 17 20 21 22 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0028220600000001 > 65.1726 > 35.522 > 10 15 17385448709189838203 10006869 2 18342170030474130322 10411042 1 17979638931809842002 10675989 125 18412826919211744400 10816530 90 18336275617251436356 10906281 52 18337686255587480386 11578080 2 17970906898472352252 12664476 115 18113899356585685637 12778500 126 16298378033637781784 12838862 33 18341320163820109616 13140716 1 18123479542752461434 14117953 113 18342462539374233894 15142383 8 17603300449563845044 15183329 4 18413106156831727217 15439362 3 18050567641207610592 15510800 12 11671782719538276165 1601671 61 18410014351498702138 16087824 20 18410295787462387776 16090146 7 16845302669678275063 18335252 114 18412259524098494878 18608769 82 18187372060568927515 20715895 44 18341047514610698368 21033648 29 17896037805128872008 21033650 10 15195019215367868731 21150785 3 16486973994374235559 21298829 104 18271813384849814513 21792934 111 18341039767186223760 22311459 1 18411981347609142608 23559900 14 18271241724248893457 23576562 1 18194964269050249556 24771293 8 18058997510768019512 2838139 119 18335128800869263957 3009799 131 18272936037587028344 335352 9 18411983585297562324 350125 39 18408041827111081176 3633792 109 18131354146151536496 4073 2 18187370930692491643 4340502 62 16370727015279204322 59755656 215 18412262822132341352 70251023 43 17981613667467427282 > 561.99 20.36 3.31 1.26 30.73 0.25 0.59 10.76 5.09 -2.78 -0.43 1.13 0.27 0.9 > 1172.047 > 322.6 > 2 5 10 $$$$