22668207 -OEChem-04162404473D 44 46 0 0 0 0 0 0 0999 V2000 3.4256 -2.0363 1.0211 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6572 0.1301 -1.9837 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6268 -1.3949 -0.2366 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2507 0.0358 -0.0657 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9075 2.5955 -1.1386 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2843 0.2036 1.1354 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2948 -2.0380 -0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7202 -2.3342 -0.8469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3712 -1.4827 0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5539 -1.1921 -1.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7029 -2.6063 0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7790 -0.9144 -1.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6301 -2.3287 0.9061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7611 -1.1937 0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5550 0.5723 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8755 1.8236 -0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5257 -0.1722 0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0248 -0.2238 -0.8665 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1670 2.3306 -0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9427 0.6518 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8173 0.3348 0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1379 1.5862 0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3952 1.8428 -0.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2533 2.6240 0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6276 2.1964 1.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1200 0.9897 1.8505 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8748 -2.3380 -1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9966 -3.3331 -0.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9983 -0.7518 -2.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2704 -3.2643 1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3254 -0.2822 -1.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -2.7773 1.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9664 -1.5961 0.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5932 0.6576 -0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3640 -1.1465 1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4307 3.3045 -0.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5744 -0.2437 1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1435 1.9809 0.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1042 2.1769 -1.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9703 2.2573 -1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1697 3.4981 -1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6301 3.5643 -0.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2953 2.7892 2.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3812 0.6115 2.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 18 2 0 0 0 0 3 8 1 0 0 0 0 3 18 1 0 0 0 0 3 33 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 34 1 0 0 0 0 5 16 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 6 20 1 0 0 0 0 6 26 2 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 11 13 2 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 19 2 0 0 0 0 17 21 1 0 0 0 0 17 35 1 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 19 36 1 0 0 0 0 20 23 2 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 25 2 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > 22668207 > 0.8 > 1 17 132 19 68 93 70 47 118 35 61 83 65 125 77 29 27 73 120 28 130 74 37 86 38 91 15 129 25 116 87 114 128 13 39 96 34 11 112 95 123 52 131 69 76 31 62 54 108 32 63 53 50 81 103 107 14 90 4 88 49 100 59 20 26 8 67 41 21 119 78 22 58 55 40 46 105 79 124 9 127 66 30 72 122 109 98 12 57 16 104 71 99 18 97 43 115 94 80 117 85 106 89 33 5 60 64 121 56 92 102 7 3 101 75 110 126 24 23 10 2 51 113 45 6 42 111 82 84 48 36 44 > 42 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.54 15 0.12 16 0.1 17 -0.15 18 0.54 19 -0.15 2 -0.57 20 0.4 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.16 29 0.15 3 -0.73 30 0.15 31 0.15 32 0.15 33 0.37 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.4 41 0.4 42 0.15 43 0.15 44 0.15 5 -0.9 6 -0.62 7 -0.14 8 0.44 9 0.09 > 7 > 10 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 cation 1 5 donor 1 6 acceptor 6 15 16 17 19 21 22 rings 6 6 20 23 24 25 26 rings 6 7 9 10 11 12 13 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0159E3AF00000001 > 86.3269 > 50.749 > 10 15 17967254191567995169 105312 117 17275103967877067535 10554248 39 17274545313007135910 11135609 201 18410856594590787947 11410812 94 15051463661319035792 11475781 23 17704077304863343220 11578821 258 17912074256512296848 11963148 33 9006796280237383392 12390115 104 18409733997134123991 12975358 362 18124900979475883169 13167372 99 18409726288236915962 13782708 43 11530478939333078070 13885169 86 18410016533215461905 14150022 121 18189343540573062363 14202776 33 17987231317202312607 14211702 104 10809613788714984840 14394314 77 18412265059864011688 14848178 5 8646769976212180919 15163728 17 17989496207902119135 15183329 4 18336538417551808876 15188451 53 13406798839621727811 15238133 3 18272076219900536834 15338160 23 18338521941166617067 15510800 12 11025797548791752537 15519825 34 16443642297759908681 15604295 49 17986103244601629040 15840311 113 18336267825974643175 1768 23 17968673716866927140 17913733 40 17530963557807956675 19958102 18 13470695853836689780 20691028 202 18342173354367354561 21033650 10 14548748266192729971 21298829 104 18410853300630498272 21315759 148 14201381769521167362 21637258 2 10881402045105834283 21756936 100 18343298193512155503 21774942 28 17846500323101097984 22122407 14 18265058101182945648 23389318 12 10375864200432352178 23522609 53 17749965482904692004 249057 25 18198035076415641319 25222932 49 9295299343999244568 270888 7 18271807870364844689 2748736 6 18342170055616037257 2838139 119 18130781299917737540 3680242 22 17968643987556536128 406291 66 11025809712476907273 437795 96 17678166102037719797 474113 269 12396586278158136033 5104073 3 17895188913501948090 5470011 282 11815603199389072929 5718773 13 7853566907656914945 57724786 102 18341048510684895495 5911458 16 18343587321756668865 636775 72 18125433366336037064 6712543 237 15574712465975148217 7808743 9 18343017783840152411 7970288 3 8790585006541679225 > 503.41 20.62 3.28 1.38 2.88 0.16 0.01 20.72 5.5 -0.92 0.03 -1.48 0.08 -2.19 > 1092.482 > 271.3 > 2 5 10 $$$$