8969 -OEChem-04242400073D 52 56 0 1 0 0 0 0 0999 V2000 4.9055 0.1092 -1.1173 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1971 -2.5941 0.6111 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4334 -2.3042 -0.8525 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2786 2.0708 0.0548 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.1965 -1.1128 -0.3866 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 0.3638 -0.1419 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1486 1.8176 0.3753 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6847 -0.2079 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3895 0.6976 -0.5113 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2059 -0.4749 0.5137 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0287 2.6646 -0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5268 2.4405 0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5937 0.1446 0.2770 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6387 1.5981 0.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7786 0.1836 -0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3866 2.9416 -0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8758 0.9705 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7463 2.4454 0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2098 -1.8840 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0058 0.1156 0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5523 -1.1853 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3732 0.3157 0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4043 -2.2955 -0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2349 -0.7867 0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7558 -2.0713 0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3136 -3.9624 0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2490 0.3740 -1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9890 1.8036 1.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5142 -0.3037 1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5686 -1.2109 -0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2316 0.7390 -1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0096 -0.5286 1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0813 3.6746 0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1740 2.7597 -1.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5624 3.4525 0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7026 2.5401 -0.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3720 -0.4240 0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6048 2.0481 0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5432 1.6286 1.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4162 2.9833 -1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2370 3.9672 -0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5603 2.9606 -0.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8236 2.6935 1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6088 -1.9048 -0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7916 0.4937 -1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7615 1.3114 0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0332 -3.2963 -0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2902 -0.6373 0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4431 -2.9132 0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1330 -4.4145 0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5467 -4.0240 -0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3900 -4.5038 0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 45 1 0 0 0 0 2 19 1 0 0 0 0 2 26 1 0 0 0 0 3 19 2 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 16 1 0 0 0 0 5 15 1 0 0 0 0 5 21 1 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 27 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 15 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 23 25 1 0 0 0 0 23 47 1 0 0 0 0 24 25 2 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 M END > 8969 > 0.8 > 1 3 2 > 26 1 -0.68 10 0.06 11 0.27 13 0.28 15 -0.33 16 0.27 17 -0.18 18 0.18 19 0.66 2 -0.43 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.28 3 -0.57 4 -0.81 44 0.27 45 0.4 46 0.15 47 0.15 48 0.15 49 0.15 5 0.03 9 0.45 > 3.6 > 11 1 1 acceptor 1 1 donor 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 5 5 15 17 20 21 rings 6 20 21 22 23 24 25 rings 6 4 6 7 8 9 11 rings 6 4 9 15 16 17 18 rings 6 6 7 10 12 13 14 rings > 26 > 5 > 0 > 0 > 0 > 0 > 1 > 1 > 0000230900000001 > 54.5347 > 56.036 > 10050765 1 18337953364452629448 10616163 171 18413107260221493556 10906281 52 18116165543410905064 11578080 2 17459453469115901924 11963148 33 18263637519259964266 12107183 9 18053672369516435569 12236239 1 17916872434300707769 12293681 25 17968396614029631066 12553582 1 18340475759504776238 12596602 18 17274266170192041363 12623949 98 18272099274625910630 13140716 1 17908416210214101808 13150687 139 17825972557418132772 13402501 40 18337390542762301019 13533116 47 18409449180688473291 13544653 18 18333736827332388401 13551218 46 18411419505978920547 13911852 28 18411132511795408095 14341114 176 18341618130922545617 14617045 38 18410863186974832942 14790565 3 17761215818228327956 14840074 17 17988922327272266751 14863182 85 18263364853576863884 14866123 147 18051413964333212017 15042514 8 18265896844119459305 15196674 1 18338233769570714961 15250474 111 18128524041502189975 15320467 1 17833831955657448211 15352361 1 18409729560590642795 15475509 84 17917433060123506649 15927050 60 17260188221111367820 16992610 120 17976263758295423700 16992752 21 17907021682681154550 17492 89 18338513041297963026 17844677 252 18412269402259427385 17857418 61 18411697716659101919 17909252 39 18342181021152853754 1813 80 17603587434815116829 1979834 28 17846779577036670358 21033650 10 16154548649581075253 21197605 99 18122909994991217171 21267235 1 18411426132538536252 21279426 13 18262510391508575829 21421861 104 18335129891416573474 21792934 111 18339632348909931073 221490 88 18338796702818773922 22950370 63 18409452474986138603 23522609 53 18121251794086370028 23559900 14 18339351959969115264 239999 70 18130515214515698180 3004659 81 18186518842891181045 314194 84 18340484594774983627 335352 9 18266176124605265517 3421961 26 18411697677730187250 345986 75 17917993841070327376 350125 39 18412546513370406824 4073 2 18189339133472191379 46194498 28 17385724746004736493 463206 1 18194681703363218199 5104073 3 18271803463105998528 59755656 215 18409168848156920822 6823239 73 17916319259698231502 9709674 26 18335141990001965842 > 507.5 13.26 3.8 0.76 8.06 1.49 -0.03 7.46 1.63 -3.19 0.02 -0.31 0.01 0.11 > 1115.419 > 270.2 > 2 5 10 $$$$