53308667 -OEChem-03282407443D 47 50 0 0 0 0 0 0 0999 V2000 4.0579 0.2284 -2.4682 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5979 -1.0474 -0.5378 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2949 1.3041 0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3367 -1.5843 -0.0512 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9893 -1.0209 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4470 -1.4301 0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6828 -2.9191 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3796 -3.7546 0.7071 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7647 -3.4228 0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0332 -1.9429 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3261 0.3286 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6639 0.7229 -0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6502 -0.2806 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 1.8930 1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0264 2.0761 -0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5248 2.5676 1.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9809 0.1088 -0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3644 2.4388 -0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6094 1.6037 0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3432 1.4531 -0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8389 1.3530 -0.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3828 0.9642 1.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8419 0.4629 -1.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3857 0.0741 1.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6153 -0.1766 -0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0852 -0.8807 -0.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7586 -1.1868 1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 -3.1982 0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6540 -3.1249 -1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3478 -3.5560 1.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1741 -4.8219 0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5269 -3.9018 0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8632 -3.8371 -0.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3028 1.9191 -0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2570 1.1361 2.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5515 2.6391 1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2892 2.8745 -0.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4403 3.3628 0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8233 3.0702 1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7663 -0.6449 -0.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6413 3.4848 -0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3900 1.7260 -0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2384 1.8538 -1.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2117 1.1496 2.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9802 -0.4179 1.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4289 0.7553 -2.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0267 -1.3930 0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 46 1 0 0 0 0 2 25 1 0 0 0 0 2 47 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 3 34 1 0 0 0 0 4 10 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 13 17 2 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 18 1 0 0 0 0 15 37 1 0 0 0 0 16 19 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 20 1 0 0 0 0 17 40 1 0 0 0 0 18 20 2 0 0 0 0 18 41 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 42 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 22 24 2 0 0 0 0 22 44 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 M END > 53308667 > 0.8 > 1 31 43 27 34 53 33 45 51 10 19 42 11 37 46 48 52 47 30 9 25 18 49 44 13 36 2 40 39 50 7 5 26 14 41 35 12 28 32 29 22 8 24 6 15 54 3 17 23 16 4 38 21 20 > 32 1 -0.53 10 0.17 11 0.1 13 0.31 14 0.37 15 -0.15 16 0.14 17 -0.15 18 -0.15 19 -0.14 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 0.08 3 -0.87 34 0.4 37 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.45 47 0.45 5 -0.14 6 0.14 9 0.14 > 4.8 > 9 1 1 donor 1 2 donor 1 3 cation 1 3 donor 1 4 acceptor 6 12 13 15 17 18 20 rings 6 19 21 22 23 24 25 rings 6 4 5 10 11 12 13 rings 6 5 6 7 8 9 10 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 108 > 032D6CFB00000001 > 82.0137 > 45.731 > 10411042 1 17688589785553857891 1100329 8 18193832635368016499 11112241 14 16700024258096867880 12236239 1 17748543753929237184 12553582 1 16823898751365502107 12592029 89 18409165489729788099 12788726 201 17609783358831313594 12895836 83 18042138685756902652 13140716 1 18122904498023012779 13402501 40 18343301453318051238 13544592 145 18343582958148861232 13617811 41 18260829276995747317 13726171 33 18121245291917022180 13785724 45 17327197935728354707 138480 1 17690553088171401459 14114211 68 18046376078826187655 14251757 17 18131636672708905608 14251757 5 18337685225116978556 14790565 3 18338519625688608129 15042514 8 18191306194614244075 16752209 62 18336824294411191914 17093844 170 18341891875395778560 19591789 44 18410569630571616891 20832881 197 18060138713015583624 21279426 13 18270117907395888356 21781051 124 18115038497470247499 23366157 5 17825665543858640163 23559900 14 18343304807914797964 3004659 81 18334577911363487604 3298306 158 18340200808921108711 338550 245 18334011670790033774 340366 18 18186521033519986588 350125 39 18409730673504046305 3680242 22 18264486183190234394 404807 14 14830823434000857765 44062 13 18341613758419218959 508706 21 18339919419722703943 5265222 85 18335431209411307836 532947 4 18268991982051934455 5385378 56 18194968444449706609 59755656 215 18410003330976234413 6138700 20 18269273470076979774 633830 44 18201146724476591829 7226269 152 18201715141870458304 7399639 24 17048785119979447161 9709674 26 18126842930929594312 > 492.79 10.6 3.7 1.19 2 3.15 0.29 -4.04 2.47 -2.11 -0.77 1.77 -0.36 0.75 > 1083.366 > 264.1 > 2 5 10 $$$$