53362049 -OEChem-04192414293D 43 45 0 1 0 0 0 0 0999 V2000 -5.0511 -1.8111 0.2266 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6883 1.7346 0.3224 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6072 1.6521 0.4931 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0734 0.1606 -0.1343 N 0 0 2 0 0 0 0 0 0 0 0 0 1.4147 -0.0749 -0.9353 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3786 1.2013 0.2741 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6500 -0.1618 0.0371 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6567 -1.6908 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0514 -2.0691 0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7781 -0.7483 0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7715 0.3573 -1.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3887 1.5544 0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8711 1.8293 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4660 0.6597 -0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8906 0.0619 -0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0054 0.8846 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2890 0.3285 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0508 -1.3191 -0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4513 -1.0603 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3255 -1.8802 -0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0491 -0.4698 -0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7115 0.8612 0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2833 0.2180 1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4811 -2.1458 -0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8860 -2.0659 0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0144 -2.6469 1.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5535 -2.6827 -0.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8385 -0.8596 0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6913 -0.4292 1.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1186 -0.0132 -2.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7885 1.4517 -1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8614 2.2041 -0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0619 1.8435 1.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1518 -0.9340 -1.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4626 1.3507 0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2482 1.4947 -0.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0567 2.9066 0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8835 1.9642 0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2072 -1.9974 -0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4247 -2.9628 -0.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1597 2.1649 0.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1023 -0.6953 -0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9092 -0.3968 -1.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 21 1 0 0 0 0 2 14 2 0 0 0 0 3 22 2 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 5 34 1 0 0 0 0 6 17 1 0 0 0 0 6 22 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 M END > 53362049 > 0.8 > 3 49 80 105 31 24 78 67 70 8 107 17 53 63 6 83 85 51 52 12 90 65 108 69 82 96 13 50 46 34 42 9 48 104 38 43 81 79 77 26 10 19 95 92 73 29 87 1 66 91 14 74 55 72 20 30 86 11 68 4 22 98 93 27 44 25 32 33 99 57 36 21 102 62 56 76 37 71 100 5 16 47 15 40 2 23 7 89 60 75 39 41 94 28 61 64 88 18 59 103 58 84 35 45 101 97 54 109 106 > 24 1 -0.33 10 0.27 11 0.3 12 0.27 14 0.54 15 0.09 16 -0.15 17 0.12 18 -0.15 19 0.1 2 -0.57 20 -0.15 21 0.29 22 0.57 3 -0.57 34 0.37 38 0.15 39 0.15 4 -0.81 40 0.15 41 0.37 5 -0.73 6 -0.55 7 0.27 > 6.6 > 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 5 4 7 8 9 10 rings 6 1 6 17 19 21 22 rings 6 15 16 17 18 19 20 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 6 > 032E3D8100000003 > 45.6469 > 40.614 > 10 15 18408893936301734273 10366900 7 14764353742886878406 10835480 77 18408879667961811068 10906281 52 17988942058215036089 11315181 36 18335702784620126685 117890 112 18343303669305053980 12107183 9 17834677089662015330 12236239 1 18333731316583509547 12516196 113 18343018908615129888 12596602 18 18410293622735028386 12616971 3 16298393486798621031 12788726 201 17560809801112514008 13073987 5 18409169921914705459 13533116 47 18260829246782853946 13782708 43 13840280216308925753 14251732 16 18410856611306075690 14251764 18 18411139156288773279 15183329 4 18335137583613283855 15196674 1 18409730659954941258 16992610 120 18042980955879613708 17857418 61 18408039628172020335 1813 80 16877663452914516422 19141452 34 18334294275169245479 20281389 69 18333732395047822141 20511986 3 18337378409637990726 21065198 48 18411702071866560538 21130935 74 18410012130462956019 21267235 1 18337394847179575846 21315763 178 18407757053694439270 21859007 373 17677602056571634565 220451 1 18259991465528682398 22224240 67 18040992999700254032 23402539 116 18272366469479433245 23536379 177 18334858311875583937 23559900 14 18341606079355368929 239999 70 18271813398299374702 300161 21 18409446998929099662 3004659 81 18334580118765856638 335352 9 18411980278784706821 34797466 226 17489316334133940884 34934 24 18342455954377342926 4073 2 18041284373991260306 4325135 7 18333731351745023348 4463277 17 18410575101842961097 5104073 3 18408892840657877667 559249 180 18335417950842282251 6328613 192 18411700993387112465 67856867 119 18263647436117469588 7226269 152 18202286883969860265 9965369 4 18337107874296430435 > 429.92 18.34 2.1 0.77 4.06 0.34 0.06 -3.32 -2.51 0.64 -0.27 0.26 0.02 -0.75 > 893.962 > 246.3 > 2 5 10 $$$$