43072965 -OEChem-03292409553D 44 46 0 1 0 0 0 0 0999 V2000 -3.0781 -0.0021 -0.6102 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0137 0.9139 -1.1702 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7053 -2.3493 0.3955 O 0 5 0 0 0 0 0 0 0 0 0 0 6.5268 -0.7918 -0.9155 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3125 2.4629 -0.0673 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6226 -1.2286 -0.1630 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.0921 -2.2844 -0.0665 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7795 -3.0117 -0.0757 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6149 -2.9873 1.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0823 -0.7543 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6599 -4.2775 -0.8406 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0797 0.0507 0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4382 1.2975 -0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6616 1.3832 0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4680 2.3266 -0.9456 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1363 1.7279 -0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4716 3.4225 1.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9799 1.9838 0.7471 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2051 1.1364 0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3200 -0.1124 1.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2227 1.6017 -0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4526 -0.8957 0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3555 0.8184 -0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4704 -0.4303 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9211 -2.7375 -0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8568 -2.4449 -0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2540 -2.3954 2.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1339 -3.8912 1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4054 -4.0642 -1.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8638 -4.8990 -0.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5859 -4.8624 -0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9953 -0.2767 0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1870 2.2913 0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1222 2.0203 -1.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9576 3.3003 -1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6942 4.4029 0.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6014 3.5327 1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3157 3.1080 1.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6103 1.7776 1.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2689 3.0406 0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5324 -0.4867 1.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1434 2.5719 -0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5074 -1.8636 1.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1280 1.2128 -1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 16 2 0 0 0 0 3 6 1 0 0 0 0 4 6 2 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 2 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 14 2 0 0 0 0 13 15 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 18 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 41 1 0 0 0 0 21 23 2 0 0 0 0 21 42 1 0 0 0 0 22 24 2 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 M CHG 2 3 -1 6 1 M END > 43072965 > 1.4 > 1 12 32 41 47 58 42 18 4 16 5 43 19 55 56 25 39 34 29 54 51 49 45 23 6 2 17 46 31 22 11 50 40 24 37 14 59 36 27 53 30 35 8 10 52 33 7 57 3 13 21 61 20 44 15 60 26 28 9 48 38 > 34 1 -0.28 10 0.05 11 0.09 12 -0.15 13 -0.04 14 -0.15 15 0.48 16 0.57 17 0.3 18 0.2 19 -0.14 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.13 25 0.1 26 0.1 27 0.1 28 0.1 3 -0.52 32 0.15 33 0.15 4 -0.52 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.66 6 0.91 7 -0.01 8 -0.19 9 -0.2 > 7.6 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 5 1 10 12 13 14 rings 6 19 20 21 22 23 24 rings > 24 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 02913DC500000001 > 52.0936 > 35.604 > 10462674 125 14972598178591774814 10462674 296 17625530573461197902 10622 236 16980389978548897655 107951 10 17096081365333027753 11014199 57 17617938470881908411 11056379 131 18266743489099686804 11135609 99 18265891368759298174 11186622 123 18260540147838467954 11524674 6 17846776283012623335 11552529 35 17986673890571032283 12596602 18 13757775019649106830 12633257 1 18200889469268427497 12760667 363 18343298150441085213 12969540 114 14634874167052254896 12969540 37 17762894768552568709 13103583 49 17987817305365090441 13402501 40 18343585105632619855 13989917 61 16821652440753345075 14251740 79 18334580113763826227 14251751 18 18409731759846130470 14251757 5 18409165493845465459 14289585 56 16660923267040234390 14341114 176 18410013225832311132 14420673 8 18410579457151361015 14461889 52 18271232886366604946 14617045 38 18334017155642560555 14866123 147 18412267259983571227 15119646 57 14274000101420380519 15322534 239 18113901558754162594 15537594 2 17894910702715569923 15927050 60 17766274272676488029 16120349 21 18338808901048543763 17492 89 17978791534672306707 20775530 9 18190172576281710667 22950370 63 18410295830206079052 23379529 103 18413394237294143854 23559900 14 18410565206376299392 238078 22 18410577313989171081 44062 13 18411136965476072987 445580 160 18341337700076932606 474144 1 17460571672304395163 5486654 36 18337399352536823409 56633871 153 18124040289467307123 6371380 46 18271801264716473001 6437827 68 18338797802093635454 8863177 126 18342736343196488114 999808 66 17895209809171159017 > 460.47 13.41 4.42 1.03 14.11 2.62 -0.07 8.19 0.73 -4.68 -0.04 0.02 0 0.02 > 973.517 > 259.9 > 2 5 10 $$$$