70274090 -OEChem-04242421503D 45 49 0 0 0 0 0 0 0999 V2000 -3.3891 -1.1772 0.7430 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1439 -0.8853 -0.6782 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3794 -0.3750 1.0900 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1695 -2.1687 -0.1242 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1401 1.4545 -0.9222 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1038 2.7492 -0.3982 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8731 -1.8820 1.0143 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3587 -0.8793 0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8624 -2.0230 -0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7896 -1.2309 -0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7045 -0.9726 1.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0157 -0.4631 0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1493 0.3660 -0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8293 0.3509 -0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0336 -2.7739 -1.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3027 -2.3361 -1.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4551 0.1672 0.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7629 1.6271 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8482 -0.8006 0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1674 -0.7161 0.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0840 1.6823 0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1528 1.4844 1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4513 -0.0965 -0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7857 0.5269 0.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8471 2.5381 0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1456 0.9571 -0.8777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8283 2.6020 -0.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8435 2.2745 -0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5873 -0.7894 2.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2644 -1.9114 1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 0.3719 0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7046 -1.6103 -1.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3848 -3.6188 -1.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9892 -2.8815 -1.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3802 -1.7809 0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5907 2.6431 0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3831 1.7048 1.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6952 -1.1179 -0.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8157 0.6150 1.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6127 3.5638 0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9211 0.7520 -1.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3027 3.5097 -1.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3842 3.0948 -0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8320 -1.8167 1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4222 -2.7854 0.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 11 1 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 2 32 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 5 14 2 0 0 0 0 5 27 1 0 0 0 0 6 18 1 0 0 0 0 6 27 2 0 0 0 0 7 20 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 15 1 0 0 0 0 10 12 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 15 16 2 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 21 1 0 0 0 0 19 20 2 0 0 0 0 19 35 1 0 0 0 0 20 24 1 0 0 0 0 21 24 2 0 0 0 0 21 36 1 0 0 0 0 22 25 1 0 0 0 0 22 37 1 0 0 0 0 23 26 2 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 28 2 0 0 0 0 25 40 1 0 0 0 0 26 28 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 M END > 70274090 > 0.8 > 1 49 58 12 79 74 71 44 73 96 19 56 41 26 94 69 95 86 11 50 13 103 102 80 22 87 53 81 89 46 65 9 64 15 60 47 78 72 82 18 48 93 67 21 39 61 84 52 4 27 32 59 62 5 76 66 90 45 83 17 55 2 34 85 104 98 36 54 30 51 33 16 6 10 29 24 8 100 57 40 101 75 88 20 63 77 97 14 37 35 31 70 3 99 23 68 43 92 38 7 28 42 91 25 > 42 1 0.58 10 0.1 11 0.4 12 -0.15 14 0.41 15 -0.15 16 -0.15 17 -0.14 18 0.31 19 -0.15 2 -0.6 20 0.1 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.47 28 -0.15 3 -0.71 31 0.15 32 0.4 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.71 40 0.15 41 0.15 42 0.15 43 0.15 44 0.4 45 0.4 5 -0.62 6 -0.62 7 -0.9 8 0.29 9 0.29 > 4 > 12 1 2 donor 1 3 acceptor 1 4 acceptor 1 7 cation 1 7 donor 3 2 5 14 cation 3 5 6 27 cation 5 1 3 4 8 9 rings 6 13 18 19 20 21 24 rings 6 17 22 23 25 26 28 rings 6 5 6 13 14 18 27 rings 6 8 9 10 12 15 16 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 04304C2A00000001 > 107.1523 > 61.25 > 10209105 3 18120935002785827762 10299344 5 8646768911128967105 10319926 262 17458637730509657667 10554248 39 18202283606756638038 11089746 13 18334012792003234367 11103572 155 10303552623340007389 11186622 174 18410291368093650638 12107183 9 18410289203741473946 12128747 34 16951398811185709571 12236239 1 18340768251737739474 12422481 6 17967818262455504197 12778500 126 17822007580246941280 13103583 49 11963394016899179389 13167372 99 18409730672818432392 13785724 45 18123475978046208482 13914758 101 18410289207382189923 14117953 113 18341899558581068820 14347424 109 18335977615509303688 14428016 545 18336261254838457298 14675019 173 17458629991121269036 15142383 8 18187080655395544144 15183329 4 18411987961473948745 15238133 3 18041008362170336206 15274700 208 16987422300612469272 15419008 145 18188199897612994064 15461852 350 17489585705322885103 15537594 2 11097856332371714177 18608769 82 9583508811348143997 19302320 297 18335714819008668833 19611394 137 17970080035942568419 20105231 36 11674885459262126208 20281389 69 18408608080231528185 20511986 3 18130219480189425488 20715895 44 18342461417369774484 21033648 29 18130208459393183920 21150785 3 14476956796485327475 21196832 93 11023809704672439973 21298829 104 18201163165701045833 21344244 181 12035725376385128096 21403212 168 18410849924327345658 21774942 28 17774448161659015145 21859007 373 18335700481779418676 22122407 14 18261682557430615905 22149856 69 10809333421781411796 22950370 63 8358263627016135383 23424782 7 11167931476742613022 23559900 14 17273725181018295462 2748736 6 18201721734655709521 2838139 119 18409165511516100941 2851757 15 18335139766173991021 312425 54 17095522919808510546 4073 2 17750240373459193378 4144715 1 18115602559213829395 5104073 3 18265894851402379634 5372103 7 18042388151260319485 57724786 102 17386573612458651028 6299153 45 18409165476407140066 6371009 1 18201442458444155585 8863177 126 8285905857829986501 99344 41 18341047424242324391 9981440 41 18410304614210992859 999808 66 10591755520370262277 > 541.36 20.96 3.06 1.12 4.51 0.4 -0.01 10.93 -3.84 0.53 0.82 0.4 -0.22 -0.52 > 1212.695 > 280.3 > 2 5 10 $$$$