22573724 -OEChem-03282409283D 51 54 0 1 0 0 0 0 0999 V2000 -4.2935 -2.0291 -0.8876 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7287 -1.1712 2.0222 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9275 -0.2132 -1.0647 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2565 -0.4749 -0.1254 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9332 3.1796 0.4329 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2562 1.7642 0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8128 1.2299 0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2515 0.7235 1.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7036 2.2543 -0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6533 -0.1931 0.1296 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5089 -0.4268 0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2484 1.1315 -1.5471 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4863 -0.4987 -1.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4047 -0.9464 0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0070 -1.2115 0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0331 -1.1350 1.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2652 -1.5370 -0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3452 -1.3840 0.9548 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5772 -1.7861 -1.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6172 -1.7098 -0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0817 -0.4745 -0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6377 0.7040 -1.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1407 -0.4396 0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2528 1.9175 -0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7558 0.7739 0.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3120 1.9525 0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2531 2.6298 1.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1852 1.9250 0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 1.2514 1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2048 1.2287 1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9017 0.3208 2.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8770 2.7647 -1.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4938 3.0055 -0.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9639 -0.8868 0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5945 -0.5476 0.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1727 -1.3825 0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8964 1.2641 -2.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3406 1.2273 -1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0410 -0.0125 -2.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3858 -1.5733 -1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8920 -0.2144 -1.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8410 -0.8796 2.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5185 -1.6362 -1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1387 -1.3239 1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7697 -2.0444 -2.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8183 0.7005 -1.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4996 -1.3480 0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8986 2.8290 -1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5797 0.7882 1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7024 3.2053 1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6131 4.0342 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 14 2 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 4 41 1 0 0 0 0 5 26 1 0 0 0 0 5 50 1 0 0 0 0 5 51 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 13 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 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 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 17 19 2 0 0 0 0 17 43 1 0 0 0 0 18 20 2 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 23 25 2 0 0 0 0 23 47 1 0 0 0 0 24 26 2 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 M END > 22573724 > 0.8 > 5 28 15 31 47 25 35 21 22 43 8 29 48 44 51 4 17 45 19 32 38 16 42 27 1 49 46 30 50 36 20 7 13 33 26 34 14 39 18 37 2 24 40 9 41 3 6 23 12 11 10 > 33 1 -0.2 10 0.3 11 0.27 12 0.27 13 0.27 14 0.54 15 0.09 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.1 21 0.1 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.1 3 -0.81 4 -0.73 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.9 50 0.4 51 0.4 > 6.4 > 8 1 2 acceptor 1 3 cation 1 4 donor 1 5 cation 1 5 donor 6 15 16 17 18 19 20 rings 6 21 22 23 24 25 26 rings 9 3 6 7 8 9 10 11 12 13 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0158729C00000005 > 84.4235 > 40.596 > 10 15 14996283626027400751 10066227 112 18202281398900736999 10369192 42 18202285789132774007 10391435 84 9799397902582389733 105312 117 18059852883432639071 10554248 39 17418102001042314414 10721379 63 18264773160595719970 10763959 59 18270964652072960456 11475781 23 17918270957261964752 11761917 87 15792558657604784888 11991303 11 17274817012933687175 12596602 18 10953727907396439278 13167372 99 18408037425201716688 13540713 4 15911616159940801331 13690498 29 17273401989035444567 13782708 43 9295296027603535646 13914758 101 18413668007157690778 14251751 18 9367343747664682635 14251752 14 17917991680702004035 14347329 18 18130500852002538299 14556957 393 15841283617989079265 14849402 71 17314242226708131501 14856354 85 17385729136136896275 14933364 13 18411984671708179247 15183329 4 17703799127804175010 15510800 12 9871456678153731021 15604295 49 18199181983688426576 15728490 51 8142073265764629032 17857418 61 11240002269310019591 17913733 40 16226041180673378891 18222031 100 12751245826375813770 190975 80 12901554558823232865 19377110 9 16153703232634823083 19958102 18 16128666236284206356 2026 5 9871745781198379813 20281389 69 18408601470050025707 20511986 3 17203036483220578718 20567600 247 11167943554275227437 20621476 66 18341614794060004141 21033648 29 18338229496637256056 21424621 283 18333734619576962163 21623969 137 13045938001813598664 21637258 2 10303813168334455035 21756936 100 18333728031661814267 21774942 28 18272931579638270448 21781051 124 12901822775948181584 21781055 127 18113901555777363272 21859007 373 18059844061469456200 22122407 14 18115035228330449240 23081809 10 18114736135709100558 23389318 12 11887660793796246442 23559900 14 15841261661842396546 25122255 55 9367350361808907849 25222932 49 10519993643151735164 2838139 119 18341323457453441965 29717793 49 15984832553698185518 3680242 22 16877935058235748068 392239 28 16298393470135287679 397830 11 11314314979061352886 4058900 60 18272941483680335111 4098825 35 18342459231353318535 5104073 3 17095234852262735538 5385378 56 17531239535733041154 563151 74 17313386682450119867 5718773 13 8069441714300224969 59682541 35 16515693264737287569 59682541 52 17060625464883851724 59755656 520 17676485068479486971 636775 72 18266455589099892824 6431902 208 8358257051695830073 9689198 14 18411145714714461737 > 518.1 21.89 2.54 1.43 1.24 1.36 0.08 15.06 -1.56 -3.45 -0.19 0.95 -0.23 -0.6 > 1099.109 > 288.3 > 2 5 10 $$$$