70685923 -OEChem-05122406493D 44 46 0 0 0 0 0 0 0999 V2000 -1.4933 -2.6748 -0.5743 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5290 2.5797 0.3727 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8962 -1.4241 -0.6345 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5919 -1.7035 0.2352 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2230 -0.6792 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2488 0.6466 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2969 -2.5509 0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7630 -0.7631 -0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7766 0.6066 0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7669 -2.8597 -0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4950 -1.4654 -0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5220 1.3741 0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9984 1.4077 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9649 -1.4829 -0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9901 1.2618 0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7278 1.5578 1.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4595 1.9843 -1.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1726 -0.8285 0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1851 0.5424 0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8808 -1.7775 -0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7968 -1.6077 1.6817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9185 2.2845 1.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6501 2.7108 -1.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3796 2.8610 -0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1044 -2.3712 1.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7248 -3.4411 -0.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6710 -0.8861 -1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0743 -3.7551 0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8699 -3.1053 -1.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9824 -2.5529 -0.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0257 2.3304 0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3823 1.1135 1.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9023 1.8766 -2.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1032 -1.3885 0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1255 1.0514 0.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4904 -0.8959 -0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4482 -2.6726 -0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7368 -1.7826 -1.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2938 -2.4951 2.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4148 -0.7343 1.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8528 -1.4625 2.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4873 2.3999 1.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0094 3.1595 -2.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3071 3.4261 -0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 12 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 27 1 0 0 0 0 4 10 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 10 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 14 2 0 0 0 0 9 12 1 0 0 0 0 9 15 2 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 30 1 0 0 0 0 15 19 1 0 0 0 0 15 31 1 0 0 0 0 16 22 1 0 0 0 0 16 32 1 0 0 0 0 17 23 2 0 0 0 0 17 33 1 0 0 0 0 18 19 2 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 24 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > 70685923 > 0.8 > 2 6 8 5 4 1 12 7 3 11 13 10 9 > 34 1 -0.57 10 0.27 11 0.47 12 0.47 13 0.03 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.27 21 0.27 22 -0.15 23 -0.15 24 -0.15 27 0.4 3 -0.87 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.81 42 0.15 43 0.15 44 0.15 5 0.11 6 -0.01 7 0.37 8 0.09 9 0.09 > 5 > 8 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 cation 6 13 16 17 22 23 24 rings 6 5 6 8 9 11 12 rings 6 8 9 14 15 18 19 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 043694E300000002 > 79.0666 > 40.62 > 10616163 171 18121500416873200371 1100329 8 18411138034648791923 11680986 33 18335709376851841099 11963148 33 17903352955301384235 12035758 1 17829595172114075969 12422481 6 18120901059204678864 12553582 1 18264758879670555286 12592029 89 18264495163866415313 12644460 14 18335714848476386217 13140716 1 18410855499063059579 13533116 47 18342736360223409011 14020679 6 17897467003337239113 14178342 30 17837475719963230826 14787075 74 18042133076513776290 14955137 171 17766031331307009083 15196674 1 18412546539830748395 15536298 74 18342176687039936051 15927050 60 18125442162386438918 1601671 61 18268712723278296486 17492 54 18042709294274802822 1813 80 17822282458190886192 18336668 15 18188216395051155596 18785283 64 18334015025143550772 19591789 44 18412547647468353567 20028762 73 17048247463447901023 20600515 1 17767971930970752956 20642791 178 18263379022151753364 20691752 17 17749100136429374038 20739085 24 18260824921318146580 20905425 154 18127136483633981526 21033648 29 17344043209431233755 21421861 104 18408887338715080928 21859007 373 17751341899590570773 22182313 1 18042945645291581652 23366157 5 18186804690160241406 23419403 2 18042104501721433575 23559900 14 18410288099470330345 25147074 1 18273498988157764583 335352 9 18340207376110694821 338550 245 18336827597504695596 3411729 13 18339920528351637672 350125 39 18339085882735218205 43471831 8 18266457792053254500 4409770 3 17034152291135095164 5104073 3 18339655499089339267 5265222 85 17692255558127737548 59755656 215 18339929315691266556 6443956 14 18412262801142795152 67856867 119 18412543223947242871 7364860 26 18413108368259680740 > 472.21 9.3 3.82 1.04 5.8 0.02 0.1 1.83 1.25 -4.28 -0.3 -0.95 -0.26 -0.81 > 1025.639 > 258.5 > 2 5 10 $$$$