69690021 -OEChem-04192413083D 66 69 0 0 0 0 0 0 0999 V2000 -7.3682 0.5320 0.7235 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1308 2.3735 0.8501 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2125 1.0779 -1.3572 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2241 0.3984 -0.1641 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9080 -1.9081 1.6286 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6377 0.6025 -1.4685 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8908 -1.0830 1.3322 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8470 -2.9540 -0.1858 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4065 -3.1139 -1.9402 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4800 -0.6676 0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2930 -0.7935 -1.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5380 -0.6256 1.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6343 -1.9483 0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3089 0.3374 -1.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5772 0.4833 1.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4950 0.5202 0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9332 0.9443 -1.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1664 1.1698 1.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6145 0.4815 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2246 -2.8258 1.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2046 0.5060 -1.6395 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0427 2.0179 -1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2760 2.2434 1.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2859 2.6674 0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4006 -2.2499 0.8667 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9415 -0.5633 0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8992 -2.4057 -0.8221 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4979 -1.2074 -0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5139 0.6387 1.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5966 -0.6547 -1.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6065 1.1948 0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1487 0.5476 -0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5868 3.5700 0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5123 0.6940 -0.9115 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6582 -0.8729 -2.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8543 -1.7395 -1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0786 -1.5835 1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0973 -0.5298 2.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9496 -2.0355 -0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2708 -2.8427 0.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8165 1.3130 -1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8481 0.1835 -2.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3211 0.4210 1.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1143 1.4739 1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5381 -2.1692 2.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1331 0.4578 -1.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5678 0.8714 2.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0584 -3.8079 1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5506 -2.9952 2.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9548 -0.4145 -2.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8324 1.3773 -2.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4010 2.3439 -1.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 2.7472 2.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9803 3.5021 0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9913 -0.2384 -1.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0875 0.6358 -2.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1025 1.1593 1.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0450 -1.1421 -1.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7447 -2.5842 -2.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9461 -3.9924 -2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1484 4.4186 0.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5368 3.6789 0.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6804 3.5714 -0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6662 0.9928 0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6498 -0.3868 -1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2523 1.2035 -1.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 31 1 0 0 0 0 2 33 1 0 0 0 0 3 32 1 0 0 0 0 3 34 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 19 1 0 0 0 0 5 13 1 0 0 0 0 5 20 1 0 0 0 0 5 45 1 0 0 0 0 6 21 1 0 0 0 0 6 55 1 0 0 0 0 6 56 1 0 0 0 0 7 25 2 0 0 0 0 7 26 1 0 0 0 0 8 25 1 0 0 0 0 8 27 2 0 0 0 0 9 27 1 0 0 0 0 9 59 1 0 0 0 0 9 60 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 22 1 0 0 0 0 17 46 1 0 0 0 0 18 23 2 0 0 0 0 18 47 1 0 0 0 0 19 21 1 0 0 0 0 20 25 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 24 2 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 27 28 1 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 29 57 1 0 0 0 0 30 32 1 0 0 0 0 30 58 1 0 0 0 0 31 32 2 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 M END > 69690021 > 1 > 1 93 31 17 51 59 4 85 47 44 80 88 13 68 39 12 40 71 37 64 81 67 43 20 21 58 8 36 45 23 29 15 42 10 57 89 91 96 84 63 95 25 76 6 74 9 61 19 28 49 87 82 53 34 90 92 2 94 79 69 60 83 27 11 86 72 46 22 38 52 24 48 55 14 33 78 54 50 16 30 3 35 18 65 62 70 32 73 75 5 56 26 77 7 41 66 > 43 1 -0.57 10 0.14 13 0.27 14 0.3 15 0.3 16 -0.14 17 -0.15 18 -0.15 19 0.57 2 -0.36 20 0.41 21 0.33 22 -0.15 23 -0.15 24 -0.15 25 0.48 26 0.31 27 0.41 29 -0.15 3 -0.36 30 -0.15 31 0.08 32 0.08 33 0.28 34 0.28 4 -0.66 45 0.36 46 0.15 47 0.15 5 -0.9 52 0.15 53 0.15 54 0.15 55 0.36 56 0.36 57 0.15 58 0.15 59 0.4 6 -0.99 60 0.4 7 -0.62 8 -0.62 9 -0.9 > 10.2 > 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 1 9 donor 3 7 8 25 cation 3 8 9 27 cation 6 16 17 18 22 23 24 rings 6 26 28 29 30 31 32 rings 6 4 10 11 12 14 15 rings 6 7 8 25 26 27 28 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 13 > 042762A500000001 > 127.1692 > 71.227 > 10498660 4 18335986441039674202 11112241 14 17772743016639875176 12107698 1 18129101126371693582 12788726 201 18337106770084108488 12838862 33 18334847347077693908 13402501 40 18337115652687704368 13533116 47 17917709085150097537 1361 2 18202281407211317910 13617811 41 17967248698469082333 14114211 68 17895206471765849926 14117953 113 18259706705445530748 14681490 219 18342735196319524481 14725015 67 18263071146691238080 14790565 3 18267304232035575425 14840074 17 18343865502830547549 14931854 50 18341057332848038012 15840311 113 18269848515112292993 16728300 4 12246579781573093868 17492 54 18334859419892815570 19319366 153 17968648325242436187 20715895 44 17821449057961547495 21033648 29 17822571728754479968 22121540 332 17751334245795078909 23522609 53 17131289990927704843 23559900 14 18270118053705053088 24771750 20 17901118721623903797 3633792 109 18413388727078365697 394071 54 18409452492240250537 437795 51 18408888451528172683 46194498 28 18057613066451362518 465052 167 12751227138978208059 59755656 215 18410581669702460238 6081469 158 18187083919359556676 70251023 43 18054789485872882863 > 652.21 17.6 3.25 1.66 17.79 0.45 -0.08 -7.44 -7.88 -4.45 0.4 0.53 0.34 1.21 > 1399.353 > 358.3 > 2 5 10 $$$$