59213046 -OEChem-05042412323D 49 51 0 0 0 0 0 0 0999 V2000 2.2496 1.1553 0.6781 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0706 -0.0176 2.3726 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3132 2.7089 -0.7101 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1077 -0.5715 1.1993 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1956 -1.1562 -1.1367 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2192 -0.5989 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4436 -0.4080 1.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8701 -1.1270 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4426 -0.9405 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5291 -0.9842 -1.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5345 3.2808 -0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6499 2.2477 -0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7302 -0.0774 0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6137 -0.4220 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3901 -2.3772 -0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2716 -1.1845 -2.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1105 -0.2779 0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3306 -0.6289 -1.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5483 -1.0187 3.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2296 1.3842 2.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6585 -1.0107 -2.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7705 -2.5778 -0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3815 2.6424 -2.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8556 3.4880 -0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6307 -1.5282 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3615 3.5779 0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8481 4.1821 -0.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5465 2.6978 0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9100 1.9176 -1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1664 -0.1250 0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7364 -3.2095 -0.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7692 -1.4832 -3.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7936 0.5270 0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4077 -0.4934 -1.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1118 -1.8024 2.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7039 -1.4881 3.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -0.5912 4.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2514 1.8732 2.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8236 1.8944 1.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7312 1.5346 3.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2106 -1.1742 -3.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1756 -3.5515 -0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1864 1.9824 -2.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5256 3.6292 -2.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5444 2.2154 -2.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9390 3.5099 0.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7767 3.0271 -0.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8123 4.5212 -0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7054 -1.6851 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 7 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 11 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 7 2 0 0 0 0 4 9 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 14 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 15 2 0 0 0 0 10 16 2 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 14 30 1 0 0 0 0 15 22 1 0 0 0 0 15 31 1 0 0 0 0 16 21 1 0 0 0 0 16 32 1 0 0 0 0 17 25 1 0 0 0 0 17 33 1 0 0 0 0 18 21 2 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 25 2 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > 59213046 > 0.8 > 2 28 37 33 35 7 14 4 58 59 10 8 56 62 17 5 6 64 12 63 27 46 52 51 9 50 21 24 25 48 3 18 61 67 32 42 31 57 49 41 13 15 45 26 29 16 36 22 43 1 30 66 20 34 23 11 47 53 44 39 60 55 19 40 65 54 38 > 31 1 -0.36 10 0.31 11 0.27 12 0.28 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.37 2 -0.84 20 0.37 21 -0.15 22 -0.15 23 0.27 24 0.27 25 -0.15 3 -0.81 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.62 41 0.15 42 0.15 49 0.15 5 -0.62 7 0.41 9 0.62 > 6 > 7 1 1 acceptor 1 3 cation 3 2 4 7 cation 3 4 5 9 cation 6 4 5 6 7 9 10 rings 6 6 10 14 16 18 21 rings 6 8 13 15 17 22 25 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 038784F600000002 > 104.605 > 35.695 > 10165383 225 16815219099096453684 11578080 2 16806753817551035197 11640471 11 17844546589131846401 12156800 1 17543862938067829489 12236239 1 17846775221675860566 12293681 4 18113614564875565345 12422481 6 18126307267673999729 12553582 1 18337686256288866218 13009979 54 17846779645465723822 13965767 371 17413334380710681074 14251757 17 18045470111341443605 17357779 13 18261385624993070836 1813 80 18272377434030202702 18219364 16 17827079816000630592 19930381 70 17832129899109300789 23352939 185 18271792523829427085 23419403 2 17677348228283154257 23598291 2 18059869350104902350 238 59 17613136882069759893 35225 105 17248641755148437956 4409770 3 16112927521865392766 474 4 18268136746746841798 57527295 17 17751333137345525143 6438718 38 18051413963663337752 6992083 37 18059584516178799746 70251023 43 18337379431808974406 81228 2 17970342616540771012 > 488.69 7.25 3.42 2.5 2.43 3.75 1.44 -4.29 -0.71 2.37 -1.15 -3.77 -0.13 -0.69 > 1048.533 > 271.5 > 2 5 10 $$$$