1187089 -OEChem-04192422253D 45 48 0 1 0 0 0 0 0999 V2000 -6.3985 -0.4892 -0.7522 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0525 1.2090 -0.8449 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8390 -0.4229 -2.2662 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0427 0.2091 1.6930 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5074 -1.0071 0.6518 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6975 -0.2972 1.2546 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2098 4.0970 0.5966 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0765 -0.0808 -0.3181 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5234 -0.3583 -0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0244 1.3993 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4643 -0.2031 0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9293 -0.7750 -1.8247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8583 -1.2493 0.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8170 -0.4568 0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2220 -0.8798 -1.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2758 -1.0357 -2.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4407 2.3190 -0.9068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5792 1.7867 1.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7756 -0.6033 -0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3806 -2.1540 1.6898 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1457 -0.8498 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5836 -1.1353 -1.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7507 -2.4005 1.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6332 -1.7483 0.9168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 3.6566 -0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6490 3.1481 1.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4932 -0.9718 -0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0027 -0.5544 1.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0898 -0.1524 -0.9521 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4369 -0.2295 -1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0996 -1.4392 1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2170 -0.9037 -2.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5831 -1.3616 -3.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8652 2.0412 -1.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9405 1.1017 1.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4516 0.1102 -0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7076 -2.6720 2.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9427 -1.4633 -2.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1302 -3.1001 2.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6969 -1.9534 1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6673 4.4343 -1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0699 3.5230 2.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8170 0.2674 2.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5494 -1.1649 -0.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6666 -0.4092 1.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 29 1 0 0 0 0 3 29 1 0 0 0 0 4 11 1 0 0 0 0 4 43 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 31 1 0 0 0 0 6 14 1 0 0 0 0 6 28 2 0 0 0 0 7 25 2 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 11 14 1 0 0 0 0 12 16 2 0 0 0 0 12 32 1 0 0 0 0 13 19 1 0 0 0 0 13 20 2 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 16 33 1 0 0 0 0 17 25 1 0 0 0 0 17 34 1 0 0 0 0 18 26 2 0 0 0 0 18 35 1 0 0 0 0 19 21 2 0 0 0 0 19 36 1 0 0 0 0 20 23 1 0 0 0 0 20 37 1 0 0 0 0 21 24 1 0 0 0 0 21 29 1 0 0 0 0 22 27 2 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 M END > 1187089 > 0.8 > 6 60 58 42 45 54 52 47 18 61 36 63 49 10 62 40 3 48 22 59 19 33 5 39 64 31 2 56 53 41 50 34 51 28 21 55 9 13 26 44 24 17 8 1 4 27 14 37 25 43 7 38 35 16 23 20 46 29 30 57 32 11 15 12 > 43 1 -0.34 10 -0.14 11 0.08 12 -0.15 13 0.1 14 0.31 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.34 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 0.16 26 0.16 27 -0.15 28 0.16 29 1.16 3 -0.34 31 0.4 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.53 40 0.15 41 0.15 42 0.15 43 0.45 44 0.15 45 0.15 5 -0.87 6 -0.62 7 -0.62 8 0.66 9 -0.14 > 5 > 9 1 4 donor 1 5 cation 1 5 donor 1 6 acceptor 1 7 acceptor 6 13 19 20 21 23 24 rings 6 6 14 15 22 27 28 rings 6 7 10 17 18 25 26 rings 6 9 11 12 14 15 16 rings > 29 > 1 > 0 > 0 > 0 > 0 > 1 > 3 > 00121D1100000006 > 96.1937 > 45.704 > 10165383 225 17604145931736323391 10930396 42 18125973119233753682 11115154 58 17846205632900576169 11135609 99 15769196375823425519 11578080 2 17532658034012081356 11646440 116 18411992359868522467 11796584 16 17822014220293345746 12166972 35 17822018652350792446 12236239 1 17022624182733683514 12516196 113 18412545430975214787 12788726 201 18189889833867310376 13134695 92 18130507556267664993 13540713 4 17899130792284915227 13544653 18 17988649592147781761 13673619 4 17751378368147234251 13690498 29 17751654362339882603 13782708 43 17702398256234896838 13911987 19 18267323064976571542 140371 6 18339095825151426582 14347329 18 16372385040807525037 1454969 45 10591751083447070569 14840074 17 17703794760154848708 15183329 4 16515401871937811390 16992727 255 17896598389030717117 17357779 13 18272934907857798025 17980427 23 17774737427785236385 1813 80 18199767945305355814 18222031 100 18343587369201379150 20511986 3 17240474849682507394 20600515 1 18199488669172578914 20642791 13 18200600180949886521 21033648 29 17847054480771070611 21304303 282 17900253113825130533 21703447 108 18198624320575800982 23175994 123 18411425042038660987 23557571 272 18340209583745081196 23559900 14 18261390108717375160 24893992 56 18259984874077943073 3004659 81 17530686520075813382 3009799 131 18410570678306318687 314173 85 18343027687538696050 3633792 109 16415478204245559231 5283173 99 18260264122806036092 5969126 39 18201718414640643500 6004065 56 18200588215429527871 613672 6 18341342140350521046 6913067 236 17917707981528385230 7226269 152 18334295327620660793 81228 2 18195829391369978840 9658208 31 17551821134758121100 > 554.17 13.18 3.2 1.81 2.45 4.51 -0.26 -8.87 -2.43 -1.86 1.07 -0.24 -0.38 1.35 > 1238.284 > 293.5 > 2 5 10 $$$$