71181249 -OEChem-05092416243D 46 49 0 0 0 0 0 0 0999 V2000 2.0842 -1.1107 -0.0767 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4443 1.2509 0.2392 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6240 2.7234 0.4668 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1688 -1.6777 0.4189 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0441 -0.5500 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4780 -0.3664 0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2007 0.3560 0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1920 0.5414 0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2123 -0.1150 -1.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7538 -0.9220 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5084 -1.8203 -0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1074 1.4043 0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1223 -1.9964 -0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1259 -0.4447 1.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5944 0.0584 -0.9717 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2423 -0.0195 0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5080 -0.2711 1.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5525 -0.0244 -2.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8571 -0.0142 0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7200 0.1658 0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2805 -0.2244 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 3.8743 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1343 0.7625 -0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8426 -1.4161 0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5048 0.5306 -0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9676 -0.6948 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6278 1.5288 0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1531 -2.6895 -0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2718 -3.0009 -0.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5699 -0.6396 2.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1723 0.2565 -1.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0007 -0.3324 2.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8207 0.7898 -2.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0574 -0.9675 -2.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2769 0.1800 -3.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1743 2.8526 1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1421 -0.3696 1.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2140 -0.2249 -0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9603 1.2290 0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5220 3.8156 -1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2840 3.9923 0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7360 4.7749 0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7602 1.7176 -0.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2430 -2.2306 0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1893 1.2844 -0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0278 -0.9253 -0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 19 2 0 0 0 0 2 12 2 0 0 0 0 2 19 1 0 0 0 0 3 12 1 0 0 0 0 3 22 1 0 0 0 0 3 36 1 0 0 0 0 4 24 1 0 0 0 0 4 26 2 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 6 9 2 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 27 1 0 0 0 0 9 15 1 0 0 0 0 9 18 1 0 0 0 0 10 13 1 0 0 0 0 11 13 2 0 0 0 0 11 28 1 0 0 0 0 13 29 1 0 0 0 0 14 17 2 0 0 0 0 14 30 1 0 0 0 0 15 16 2 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 21 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 71181249 > 0.6 > 2 13 18 15 14 10 3 17 16 7 9 11 12 6 8 1 5 4 > 33 1 -0.62 10 0.31 11 -0.15 12 0.41 13 -0.15 14 -0.15 15 -0.15 16 -0.14 17 -0.15 18 0.14 19 0.62 2 -0.62 20 0.14 22 0.37 23 -0.15 24 0.16 25 -0.15 26 0.16 27 0.15 28 0.15 29 0.15 3 -0.87 30 0.15 31 0.15 32 0.15 36 0.4 4 -0.62 43 0.15 44 0.15 45 0.15 46 0.15 8 -0.15 9 -0.14 > 3 > 8 1 3 donor 1 4 acceptor 3 1 2 19 cation 3 2 3 12 cation 6 1 2 7 10 12 19 rings 6 4 21 23 24 25 26 rings 6 5 7 8 10 11 13 rings 6 6 9 14 15 16 17 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 043E23C100000002 > 98.4533 > 40.769 > 10 15 17385442159316966190 10050765 1 18052537961158105035 102385 1 17762617691548288698 10673678 19 16807316793944030908 10906281 52 18200049407566177654 11315181 36 16056880252015672475 11421498 54 13118266062906341636 11796584 16 14979954795774950774 12166972 35 17968099720268124332 12236239 1 17560797754003320615 12403259 415 18040986372001441501 12516196 113 18413386540607143872 12596602 18 13695860416251334661 12788726 201 18262231115523277680 13533116 47 18130506336966626626 13590594 115 18413110550140971785 13782708 43 17894916286532179699 13862211 1 18341891879332322370 14068700 675 17847059986687340801 14170010 4 18411698819949050793 14251764 18 18343865536816050895 14840074 17 17989485204127107662 14849402 71 18339367482255755913 14933364 13 17240485810032618318 15183329 4 18343021090627301806 15419008 47 17676202477011765685 15439362 3 18121217838285937384 15475509 8 17916046614931739812 15849732 13 17704072897783604125 16087824 20 18339082592663961241 18681886 176 17917139594162191435 20567600 75 17530962453874838243 21033648 29 17968359230887636517 21033650 10 15552794860920659057 21236236 1 18339924809875213193 21267235 1 18410017598805142778 21285901 2 18059585629150154534 21641784 216 18115887234315910732 21792934 111 18339913853925117176 21792961 116 18041274370848682670 22311459 1 18413109454686193459 22956985 138 10301886807268876828 2297311 6 16588024607000038119 23402539 116 18059852857113766726 23522609 53 18198369370705226209 23536379 177 16370441138166353098 23559900 14 18199178658554700448 23569914 2 16085828309562314461 23569943 247 17487074262063414614 23576562 1 18263920111206773125 24771293 8 17986937726439331832 24771750 20 17901964259193087220 249057 3 18060415842239407375 3004659 81 18114179723270533450 3178227 256 18336559278165884811 335352 9 18412546534897653359 3411729 13 17202186612493481848 34797466 226 16371015104721600862 350125 39 18410576176033853649 4017518 198 16845300449517690238 4073 2 17531536485023199570 4340502 62 16732983124526115506 5104073 3 18199466734769694322 5265222 85 16733846292508988730 59755656 520 18410289233859271911 > 515.14 17.98 2.18 1.12 0.49 2.23 -0.41 -3.11 0.43 2.34 0.21 -1.79 -0.03 -0.14 > 1148.404 > 270.1 > 2 5 10 $$$$